Daily Papers

Long-horizon LLM agents depend on intermediate information-gathering turns, yet training feedback is usually observed only at the final answer, because process-level rewards require high-quality human annotation. Existing turn-level shaping methods reward turns that increase the likelihood of a gold answer, but they require answer supervision or stable task-specific verifiers. Conversely, label-free RL methods extract self-signals from output distributions, but mainly at the answer or trajectory level and therefore cannot assign credit to intermediate turns. We propose Self-Induced Outcome Potential (SIOP), which treats semantic clusters of final answers as latent future outcome states for potential-based turn-level credit assignment. For each query, SIOP samples multiple rollouts, clusters final answers into semantic outcome modes, and builds a reliability-aware target distribution over these states. It then rewards turns for increasing posterior support for reliable future states using a tractable cluster-level approximation. The objective generalizes information-potential shaping from gold-answer supervision to settings without task-specific gold verifiers while avoiding the broadcasted rollout-level advantages used by standard GRPO. We formalize the framework, characterize its supervised gold-answer limit, and show that SIOP improves average performance over verifier-free outcome-level baselines on seven search-augmented agentic reasoning benchmarks while approaching a gold-supervised outcome baseline. Code is available at https://github.com/dl-m9/SIOP.git.

Given a black-box AI system and a task, at what confidence level can a practitioner trust the system's output? We answer with a reliability level -- a single number per system-task pair, derived from self-consistency sampling and conformal calibration, that serves as a black-box deployment gate with exact, finite-sample, distribution-free guarantees. Self-consistency sampling reduces uncertainty exponentially; conformal calibration guarantees correctness within 1/(n+1) of the target level, regardless of the system's errors -- made transparently visible through larger answer sets for harder questions. Weaker models earn lower reliability levels (not accuracy -- see Definition 2.4): GPT-4.1 earns 94.6% on GSM8K and 96.8% on TruthfulQA, while GPT-4.1-nano earns 89.8% on GSM8K and 66.5% on MMLU. We validate across five benchmarks, five models from three families, and both synthetic and real data. Conditional coverage on solvable items exceeds 0.93 across all configurations; sequential stopping reduces API costs by around 50%.

Ensuring the reliability and safety of automated decision-making is crucial. It is well-known that data distribution shifts in machine learning can produce unreliable outcomes. This paper proposes a new approach for measuring the reliability of predictions under distribution shifts. We analyze how the outputs of a trained neural network change using clustering to measure distances between outputs and class centroids. We propose this distance as a metric to evaluate the confidence of predictions under distribution shifts. We assign each prediction to a cluster with centroid representing the mean softmax output for all correct predictions of a given class. We then define a safety threshold for a class as the smallest distance from an incorrect prediction to the given class centroid. We evaluate the approach on the MNIST and CIFAR-10 datasets using a Convolutional Neural Network and a Vision Transformer, respectively. The results show that our approach is consistent across these data sets and network models, and indicate that the proposed metric can offer an efficient way of determining when automated predictions are acceptable and when they should be deferred to human operators given a distribution shift.

We introduce UnpredictaBench, an evaluation that tests the ability of large language models (LLMs) to capture true underlying distributions. As LLMs are increasingly used as substitutes for other entities (e.g., for humans in economic simulations), the tendency of many models to collapse towards a single plausible answer means a failure to capture the unpredictability of real systems. Recent work on improving output diversity is insufficient for this setting: simulation requires samples that are calibrated to a target distribution, not merely varied outputs. UnpredictaBench isolates a simplified but fundamental version of this problem: sampling outcomes from individual target distributions, including canonical statistical distributions, distributions induced by stochastic programs, and natural-language scenarios that describe random processes. We introduce 448 such problems together with KS@N, a general-purpose evaluation metric that quantifies how well a model outputs approximate black-box target distributions via the Kolmogorov-Smirnov statistical test. This is the rate at which we fail to reject model samples of size N against ground-truth samples, with larger N indicating greater difficulty. Tested across open and proprietary models, we find a large spread in distributional capabilities. For instance, when models generate samples of size 100 (KS@100, our standard metric), scores range from near 0 to over 20%. No model is able to achieve over 40% at KS@100, showing significant headroom in distributional sampling as a capability. Although adding reasoning can somewhat increase scores, we find no immediate solution for this issue. UnpredictaBench shows that even simple distributional simulation remains challenging, making it a necessary first step toward using LLMs as stand-ins for complex systems.

Existing benchmarks measure capability -- whether a model succeeds on a single attempt -- but production deployments require reliability -- consistent success across repeated attempts on tasks of varying duration. We show these properties diverge systematically as task duration grows, and that pass@1 on short tasks is structurally blind to this divergence. We introduce a reliability science framework for long-horizon LLM agents with four metrics: Reliability Decay Curve (RDC), Variance Amplification Factor (VAF), Graceful Degradation Score (GDS), and Meltdown Onset Point (MOP). We evaluate 10 models across 23,392 episodes on a 396-task benchmark spanning four duration buckets and three domains. Key findings: (1) reliability decay is domain-stratified -- SE GDS drops from 0.90 to 0.44 while document processing is nearly flat (0.74 to 0.71); (2) VAF bifurcates by capability tier -- high VAF is a capability signature, not an instability signal; (3) capability and reliability rankings diverge substantially, with multi-rank inversions at long horizons; (4) frontier models have the highest meltdown rates (up to 19%) because they attempt ambitious multi-step strategies that sometimes spiral; and (5) memory scaffolds universally hurt long-horizon performance across all 10 models. These results motivate reliability as a first-class evaluation dimension alongside capability.

As modern microservice systems grow increasingly popular and complex-often consisting of hundreds or even thousands of fine-grained, interdependent components-they are becoming more susceptible to frequent and subtle failures. Ensuring system reliability therefore hinges on accurate and efficient failure localization. Traditional failure localization approaches based on small models lack the flexibility to adapt to diverse failure scenarios, while recent LLM-based methods suffer from two major limitations: they often rely on rigid invocation workflows that constrain the model's ability to dynamically explore optimal localization paths, and they require resource-intensive inference, making them cost-prohibitive for real-world deployment. To address these challenges, we explore the use of reinforcement fine-tuning to equip lightweight LLMs with reasoning and self-refinement capabilities, significantly improving the cost-effectiveness and adaptability of LLM-based failure localization. We begin with an empirical study to identify three key capabilities essential for accurate localization. Building on these insights, we propose a progressive multi-stage GRPO fine-tuning framework, which integrates a multi-factor failure localization grader and a recursion-of-thought actor module. The resulting model, ThinkFL, not only outperforms existing state-of-the-art LLMs and baseline methods in localization accuracy but also reduces end-to-end localization latency from minutes to seconds, demonstrating strong potential for real-world applications.

Deterministic inference is a comforting ideal in classical software: the same program on the same input should always produce the same output. As large language models move into real-world deployment, this ideal has been imported wholesale into inference stacks. Recent work from the Thinking Machines Lab has presented a detailed analysis of nondeterminism in LLM inference, showing how batch-invariant kernels and deterministic attention can enforce bitwise-identical outputs, positioning deterministic inference as a prerequisite for reproducibility and enterprise reliability. In this paper, we take the opposite stance. We argue that, for LLMs, deterministic inference kills. It kills the ability to model uncertainty, suppresses emergent abilities, collapses reasoning into a single brittle path, and weakens safety alignment by hiding tail risks. LLMs implement conditional distributions over outputs, not fixed functions. Collapsing these distributions to a single canonical completion may appear reassuring, but it systematically conceals properties central to artificial cognition. We instead advocate Stochastic CHAOS, treating distributional variability as a signal to be measured and controlled. Empirically, we show that deterministic inference is systematically misleading. Single-sample deterministic evaluation underestimates both capability and fragility, masking failure probability under paraphrases and noise. Phase-like transitions associated with emergent abilities disappear under greedy decoding. Multi-path reasoning degrades when forced onto deterministic backbones, reducing accuracy and diagnostic insight. Finally, deterministic evaluation underestimates safety risk by hiding rare but dangerous behaviors that appear only under multi-sample evaluation.

Inference-Time Scaling (ITS) has largely succeeded in verifiable domains like math and coding, where cheap verification enables scalable output selection. However, extending ITS to tasks prone to systematic failure - driven by faulty initial assumptions or unmet multidimensional constraints - typically relies on costly external solvers or brittle, model-based verifiers. Our key insight is that the intrinsic statistics of parallel sample sets, specifically length-adjusted tail entropy, provide a robust discriminative signal for solution quality without access to ground truth. Crucially, these statistics serve as a difficulty gate for adaptive compute allocation, dynamically routing problems across scaling regimes. First, Intrinsic Selection (iS) ranks candidates post-hoc, matching consensus-based algorithms across three domains and improving engineering design selection by 20% over pass@1 baselines. Second, Intrinsic Particle Filtering (iPF) generalizes this to step-level resampling, guiding generation toward high-confidence reasoning trajectories to improve pass@1 by 6.1 points on average on hard math problems. Finally, Particle Distillation (dPF) injects privileged guidance via early logit blending and KL-guided resampling, steering generation past systematic reasoning errors to satisfy expert rubrics, yielding up to 26.5% gains on complex clinical responses. Our pipeline applies seamlessly across broad-purpose, domain-specialized, and multimodal architectures, successfully extending ITS to open-ended domains without requiring trained reward models or exact ground-truth verification.

Reliable application of machine learning is of primary importance to the practical deployment of deep learning methods. A fundamental challenge is that models are often unreliable due to overconfidence. In this paper, we estimate a model's reliability by measuring the agreement between its latent space, and the latent space of a foundation model. However, it is challenging to measure the agreement between two different latent spaces due to their incoherence, \eg, arbitrary rotations and different dimensionality. To overcome this incoherence issue, we design a neighborhood agreement measure between latent spaces and find that this agreement is surprisingly well-correlated with the reliability of a model's predictions. Further, we show that fusing neighborhood agreement into a model's predictive confidence in a post-hoc way significantly improves its reliability. Theoretical analysis and extensive experiments on failure detection across various datasets verify the effectiveness of our method on both in-distribution and out-of-distribution settings.

The rapid proliferation of Large Language Models (LLMs) and diverse specialized benchmarks necessitates a shift from fragmented, task-specific metrics to a holistic, competitive ranking system that effectively aggregates performance across multiple ability dimensions. Primarily using static scoring, current evaluation methods are fundamentally limited. They struggle to determine the proper mix ratio across diverse benchmarks, and critically, they fail to capture a model's dynamic competitive fitness or its vulnerability when confronted with sequential, high-stakes tasks. To address this, we introduce the novel Competitive Swiss-System Dynamics (CSD) framework. CSD simulates a multi-round, sequential contest where models are dynamically paired across a curated sequence of benchmarks based on their accumulated win-loss record. And Monte Carlo Simulation (N=100,000 iterations) is used to approximate the statistically robust Expected Win Score (E[S_m]), which eliminates the noise of random pairing and early-round luck. Furthermore, we implement a Failure Sensitivity Analysis by parameterizing the per-round elimination quantity (T_k), which allows us to profile models based on their risk appetite--distinguishing between robust generalists and aggressive specialists. We demonstrate that CSD provides a more nuanced and context-aware ranking than traditional aggregate scoring and static pairwise models, representing a vital step towards risk-informed, next-generation LLM evaluation.

For deploying foundation models, practitioners increasingly need prescriptive scaling laws: given a pre training compute budget, what downstream accuracy is attainable with contemporary post training practice, and how stable is that mapping as the field evolves? Using large scale observational evaluations with 5k observational and 2k newly sampled data on model performance, we estimate capability boundaries, high conditional quantiles of benchmark scores as a function of log pre training FLOPs, via smoothed quantile regression with a monotone, saturating sigmoid parameterization. We validate the temporal reliability by fitting on earlier model generations and evaluating on later releases. Across various tasks, the estimated boundaries are mostly stable, with the exception of math reasoning that exhibits a consistently advancing boundary over time. We then extend our approach to analyze task dependent saturation and to probe contamination related shifts on math reasoning tasks. Finally, we introduce an efficient algorithm that recovers near full data frontiers using roughly 20% of evaluation budget. Together, our work releases the Proteus 2k, the latest model performance evaluation dataset, and introduces a practical methodology for translating compute budgets into reliable performance expectations and for monitoring when capability boundaries shift across time.

Customer Lifetime Value (CLTV) prediction is a critical task in business applications. Accurately predicting CLTV is challenging in real-world business scenarios, as the distribution of CLTV is complex and mutable. Firstly, there is a large number of users without any consumption consisting of a long-tailed part that is too complex to fit. Secondly, the small set of high-value users spent orders of magnitude more than a typical user leading to a wide range of the CLTV distribution which is hard to capture in a single distribution. Existing approaches for CLTV estimation either assume a prior probability distribution and fit a single group of distribution-related parameters for all samples, or directly learn from the posterior distribution with manually predefined buckets in a heuristic manner. However, all these methods fail to handle complex and mutable distributions. In this paper, we propose a novel optimal distribution selection model OptDist for CLTV prediction, which utilizes an adaptive optimal sub-distribution selection mechanism to improve the accuracy of complex distribution modeling. Specifically, OptDist trains several candidate sub-distribution networks in the distribution learning module (DLM) for modeling the probability distribution of CLTV. Then, a distribution selection module (DSM) is proposed to select the sub-distribution for each sample, thus making the selection automatically and adaptively. Besides, we design an alignment mechanism that connects both modules, which effectively guides the optimization. We conduct extensive experiments on both two public and one private dataset to verify that OptDist outperforms state-of-the-art baselines. Furthermore, OptDist has been deployed on a large-scale financial platform for customer acquisition marketing campaigns and the online experiments also demonstrate the effectiveness of OptDist.

Multi-agent systems powered by large language models (LLMs) are transforming enterprise automation, yet systematic evaluation methodologies for assessing tool-use reliability remain underdeveloped. We introduce a comprehensive diagnostic framework that leverages big data analytics to evaluate procedural reliability in intelligent agent systems, addressing critical needs for SME-centric deployment in privacy-sensitive environments. Our approach features a 12-category error taxonomy capturing failure modes across tool initialization, parameter handling, execution, and result interpretation. Through systematic evaluation of 1,980 deterministic test instances spanning both open-weight models (Qwen2.5 series, Functionary) and proprietary alternatives (GPT-4, Claude 3.5/3.7) across diverse edge hardware configurations, we identify actionable reliability thresholds for production deployment. Our analysis reveals that procedural reliability, particularly tool initialization failures, constitutes the primary bottleneck for smaller models, while qwen2.5:32b achieves flawless performance matching GPT-4.1. The framework demonstrates that mid-sized models (qwen2.5:14b) offer practical accuracy-efficiency trade-offs on commodity hardware (96.6\% success rate, 7.3 s latency), enabling cost-effective intelligent agent deployment for resource-constrained organizations. This work establishes foundational infrastructure for systematic reliability evaluation of tool-augmented multi-agent AI systems.

Existing benchmarks for tool-using LLM agents primarily report single-run success rates and miss reliability properties required in production. We introduce ReliabilityBench, a benchmark for evaluating agent reliability across three dimensions: (i) consistency under repeated execution using pass^k, (ii) robustness to semantically equivalent task perturbations at intensity ε, and (iii) fault tolerance under controlled tool/API failures at intensity λ. ReliabilityBench contributes a unified reliability surface R(k,ε,λ), action metamorphic relations that define correctness via end-state equivalence rather than text similarity, and a chaos-engineering-style fault injection framework (timeouts, rate limits, partial responses, schema drift). We evaluate two models (Gemini 2.0 Flash, GPT-4o) and two agent architectures (ReAct, Reflexion) across four domains (scheduling, travel, customer support, e-commerce) over 1,280 episodes. Perturbations alone reduce success from 96.9% at ε=0 to 88.1% at ε=0.2. Rate limiting is the most damaging fault in ablations. ReAct is more robust than Reflexion under combined stress, and Gemini 2.0 Flash achieves comparable reliability to GPT-4o at much lower cost. ReliabilityBench provides a systematic framework for assessing production readiness of LLM agents.

Language models are increasingly capable and are being rapidly deployed on a population-level scale. As a result, the safety of these models is increasingly high-stakes. Fortunately, advances in alignment have significantly reduced the likelihood of harmful model outputs. However, when models are queried billions of times in a day, even rare worst-case behaviors will occur. Current safety evaluations focus on capturing the distribution of inputs that yield harmful outputs. These evaluations disregard the probabilistic nature of models and their tail output behavior. To measure this tail risk, we propose a method to efficiently estimate the probability of harmful outputs for any input query. Instead of naive brute-force sampling from the target model, where harmful outputs could be rare, we operationalize importance sampling by creating unsafe versions of the target model. These unsafe versions enable sample-efficient estimation by making harmful outputs more probable. On benchmarks measuring misuse and misalignment, these estimates match brute-force Monte Carlo estimates using 10-20x fewer samples. For example, we can estimate probability of harmful outputs on the order of 10^-4 with just 500 samples. Additionally, we find that these harmfulness estimates can reveal the sensitivity of models to perturbations in model input and predict deployment risks. Our work demonstrates that accurate rare-event estimation is both critical and feasible for safety evaluations. Code is available at https://github.com/rangell/LMTailRisk

We address the neural network robustness problem by adding Similarity (i.e., correctly predicted depth-matches into training)-awareness and Distance-to-training-distribution-awareness to the existing output Magnitude (i.e., decision-boundary)-awareness of the softmax function. The resulting SDM activation function provides strong signals of the relative epistemic (reducible) predictive uncertainty. We use this novel behavior to further address the complementary HCI problem of mapping the output to human-interpretable summary statistics over relevant partitions of a held-out calibration set. Estimates of prediction-conditional uncertainty are obtained via a parsimonious learned transform over the class-conditional empirical CDFs of the output of a final-layer SDM activation function. For decision-making and as an intrinsic model check, estimates of class-conditional accuracy are obtained by further partitioning the high-probability regions of this calibrated output into class-conditional, region-specific CDFs. The uncertainty estimates from SDM calibration are remarkably robust to test-time distribution shifts and out-of-distribution inputs; incorporate awareness of the effective sample size; provide estimates of uncertainty from the learning and data splitting processes; and are well-suited for selective classification and conditional branching for additional test-time compute based on the predictive uncertainty, as for selective LLM generation, routing, and composition over multiple models and retrieval. Finally, we construct SDM networks, LLMs with uncertainty-aware verification and interpretability-by-exemplar as intrinsic properties. We provide open-source software implementing these results.

Large Language Models (LLMs) are typically evaluated for safety under single-shot or low-budget adversarial prompting, which underestimates real-world risk. In practice, attackers can exploit large-scale parallel sampling to repeatedly probe a model until a harmful response is produced. While recent work shows that attack success increases with repeated sampling, principled methods for predicting large-scale adversarial risk remain limited. We propose a scaling-aware Best-of-N estimation of risk, SABER, for modeling jailbreak vulnerability under Best-of-N sampling. We model sample-level success probabilities using a Beta distribution, the conjugate prior of the Bernoulli distribution, and derive an analytic scaling law that enables reliable extrapolation of large-N attack success rates from small-budget measurements. Using only n=100 samples, our anchored estimator predicts ASR@1000 with a mean absolute error of 1.66, compared to 12.04 for the baseline, which is an 86.2% reduction in estimation error. Our results reveal heterogeneous risk scaling profiles and show that models appearing robust under standard evaluation can experience rapid nonlinear risk amplification under parallel adversarial pressure. This work provides a low-cost, scalable methodology for realistic LLM safety assessment. We will release our code and evaluation scripts upon publication to future research.

Mixed Integer Linear Programming (MILP) is a fundamental tool for modeling combinatorial optimization problems. Recently, a growing body of research has used machine learning to accelerate MILP solving. Despite the increasing popularity of this approach, there is a lack of a common repository that provides distributions of similar MILP instances across different domains, at different hardness levels, with standardized test sets. In this paper, we introduce Distributional MIPLIB, a multi-domain library of problem distributions for advancing ML-guided MILP methods. We curate MILP distributions from existing work in this area as well as real-world problems that have not been used, and classify them into different hardness levels. It will facilitate research in this area by enabling comprehensive evaluation on diverse and realistic domains. We empirically illustrate the benefits of using Distributional MIPLIB as a research vehicle in two ways. We evaluate the performance of ML-guided variable branching on previously unused distributions to identify potential areas for improvement. Moreover, we propose to learn branching policies from a mix of distributions, demonstrating that mixed distributions achieve better performance compared to homogeneous distributions when there is limited data and generalize well to larger instances. The dataset is publicly available at https://sites.google.com/usc.edu/distributional-miplib/home.

We propose a Distributional Approach for addressing Controlled Text Generation from pre-trained Language Models (LMs). This approach permits to specify, in a single formal framework, both "pointwise" and "distributional" constraints over the target LM -- to our knowledge, the first model with such generality -- while minimizing KL divergence from the initial LM distribution. The optimal target distribution is then uniquely determined as an explicit EBM (Energy-Based Model) representation. From that optimal representation we then train a target controlled Autoregressive LM through an adaptive distributional variant of Policy Gradient. We conduct a first set of experiments over pointwise constraints showing the advantages of our approach over a set of baselines, in terms of obtaining a controlled LM balancing constraint satisfaction with divergence from the initial LM. We then perform experiments over distributional constraints, a unique feature of our approach, demonstrating its potential as a remedy to the problem of Bias in Language Models. Through an ablation study, we show the effectiveness of our adaptive technique for obtaining faster convergence. (Code available at https://github.com/naver/gdc)

Robust optimization safeguards decisions against uncertainty by optimizing against worst-case scenarios, yet their effectiveness hinges on a prespecified robustness level that is often chosen ad hoc, leading to either insufficient protection or overly conservative and costly solutions. Recent approaches using conformal prediction construct data-driven uncertainty sets with finite-sample coverage guarantees, but they still fix coverage targets a priori and offer little guidance for selecting robustness levels. We propose a new framework that provides distribution-free, finite-sample guarantees on both miscoverage and regret for any family of robust predict-then-optimize policies. Our method constructs valid estimators that trace out the miscoverage-regret Pareto frontier, enabling decision-makers to reliably evaluate and calibrate robustness levels according to their cost-risk preferences. The framework is simple to implement, broadly applicable across classical optimization formulations, and achieves sharper finite-sample performance than existing approaches. These results offer the first principled data-driven methodology for guiding robustness selection and empower practitioners to balance robustness and conservativeness in high-stakes decision-making.

Combining several (sample approximations of) distributions, which we term sub-posteriors, into a single distribution proportional to their product, is a common challenge. Occurring, for instance, in distributed 'big data' problems, or when working under multi-party privacy constraints. Many existing approaches resort to approximating the individual sub-posteriors for practical necessity, then find either an analytical approximation or sample approximation of the resulting (product-pooled) posterior. The quality of the posterior approximation for these approaches is poor when the sub-posteriors fall out-with a narrow range of distributional form, such as being approximately Gaussian. Recently, a Fusion approach has been proposed which finds an exact Monte Carlo approximation of the posterior, circumventing the drawbacks of approximate approaches. Unfortunately, existing Fusion approaches have a number of computational limitations, particularly when unifying a large number of sub-posteriors. In this paper, we generalise the theory underpinning existing Fusion approaches, and embed the resulting methodology within a recursive divide-and-conquer sequential Monte Carlo paradigm. This ultimately leads to a competitive Fusion approach, which is robust to increasing numbers of sub-posteriors.

Large Language and Vision-Language Models (LLMs/VLMs) are increasingly used in safety-critical applications, yet their opaque decision-making complicates risk assessment and reliability. Uncertainty quantification (UQ) helps assess prediction confidence and enables abstention when uncertainty is high. Conformal prediction (CP), a leading UQ method, provides statistical guarantees but relies on static thresholds, which fail to adapt to task complexity and evolving data distributions, leading to suboptimal trade-offs in accuracy, coverage, and informativeness. To address this, we propose learnable conformal abstention, integrating reinforcement learning (RL) with CP to optimize abstention thresholds dynamically. By treating CP thresholds as adaptive actions, our approach balances multiple objectives, minimizing prediction set size while maintaining reliable coverage. Extensive evaluations across diverse LLM/VLM benchmarks show our method outperforms Least Ambiguous Classifiers (LAC) and Adaptive Prediction Sets (APS), improving accuracy by up to 3.2%, boosting AUROC for hallucination detection by 22.19%, enhancing uncertainty-guided selective generation (AUARC) by 21.17%, and reducing calibration error by 70%-85%. These improvements hold across multiple models and datasets while consistently meeting the 90% coverage target, establishing our approach as a more effective and flexible solution for reliable decision-making in safety-critical applications. The code is available at: {https://github.com/sinatayebati/vlm-uncertainty}.

In contrast to classical reinforcement learning, distributional reinforcement learning algorithms aim to learn the distribution of returns rather than their expected value. Since the nature of the return distribution is generally unknown a priori or arbitrarily complex, a common approach finds approximations within a set of representable, parametric distributions. Typically, this involves a projection of the unconstrained distribution onto the set of simplified distributions. We argue that this projection step entails a strong inductive bias when coupled with neural networks and gradient descent, thereby profoundly impacting the generalization behavior of learned models. In order to facilitate reliable uncertainty estimation through diversity, this work studies the combination of several different projections and representations in a distributional ensemble. We establish theoretical properties of such projection ensembles and derive an algorithm that uses ensemble disagreement, measured by the average 1-Wasserstein distance, as a bonus for deep exploration. We evaluate our algorithm on the behavior suite benchmark and find that diverse projection ensembles lead to significant performance improvements over existing methods on a wide variety of tasks with the most pronounced gains in directed exploration problems.

While Bayesian inference provides a principled framework for reasoning under uncertainty, its widespread adoption is limited by the intractability of exact posterior computation, necessitating the use of approximate inference. However, existing methods are often computationally expensive, or demand costly retraining when priors change, limiting their utility, particularly in sequential inference problems such as real-time sensor fusion. To address these challenges, we introduce the Distribution Transformer -- a novel architecture that can learn arbitrary distribution-to-distribution mappings. Our method can be trained to map a prior to the corresponding posterior, conditioned on some dataset -- thus performing approximate Bayesian inference. Our novel architecture represents a prior distribution as a (universally-approximating) Gaussian Mixture Model (GMM), and transforms it into a GMM representation of the posterior. The components of the GMM attend to each other via self-attention, and to the datapoints via cross-attention. We demonstrate that Distribution Transformers both maintain flexibility to vary the prior, and significantly reduces computation times-from minutes to milliseconds-while achieving log-likelihood performance on par with or superior to existing approximate inference methods across tasks such as sequential inference, quantum system parameter inference, and Gaussian Process predictive posterior inference with hyperpriors.

Advanced LLMs have achieved near-ceiling instruction-following accuracy on benchmarks such as IFEval. However, these impressive scores do not necessarily translate to reliable services in real-world use, where users often vary their phrasing, contextual framing, and task formulations. In this paper, we study nuance-oriented reliability: whether models exhibit consistent competence across cousin prompts that convey analogous user intents but with subtle nuances. To quantify this, we introduce a new metric, reliable@k, and develop an automated pipeline that generates high-quality cousin prompts via data augmentation. Building upon this, we construct IFEval++ for systematic evaluation. Across 20 proprietary and 26 open-source LLMs, we find that current models exhibit substantial insufficiency in nuance-oriented reliability -- their performance can drop by up to 61.8% with nuanced prompt modifications. What's more, we characterize it and explore three potential improvement recipes. Our findings highlight nuance-oriented reliability as a crucial yet underexplored next step toward more dependable and trustworthy LLM behavior. Our code and benchmark are accessible: https://github.com/jianshuod/IFEval-pp.

We consider the problem of approximating a function from L^2 by an element of a given m-dimensional space V_m, associated with some feature map varphi, using evaluations of the function at random points x_1,dots,x_n. After recalling some results on optimal weighted least-squares using independent and identically distributed points, we consider weighted least-squares using projection determinantal point processes (DPP) or volume sampling. These distributions introduce dependence between the points that promotes diversity in the selected features varphi(x_i). We first provide a generalized version of volume-rescaled sampling yielding quasi-optimality results in expectation with a number of samples n = O(mlog(m)), that means that the expected L^2 error is bounded by a constant times the best approximation error in L^2. Also, further assuming that the function is in some normed vector space H continuously embedded in L^2, we further prove that the approximation is almost surely bounded by the best approximation error measured in the H-norm. This includes the cases of functions from L^infty or reproducing kernel Hilbert spaces. Finally, we present an alternative strategy consisting in using independent repetitions of projection DPP (or volume sampling), yielding similar error bounds as with i.i.d. or volume sampling, but in practice with a much lower number of samples. Numerical experiments illustrate the performance of the different strategies.

We propose a fully data-driven approach to designing mutual information (MI) estimators. Since any MI estimator is a function of the observed sample from two random variables, we parameterize this function with a neural network (MIST) and train it end-to-end to predict MI values. Training is performed on a large meta-dataset of 625,000 synthetic joint distributions with known ground-truth MI. To handle variable sample sizes and dimensions, we employ a two-dimensional attention scheme ensuring permutation invariance across input samples. To quantify uncertainty, we optimize a quantile regression loss, enabling the estimator to approximate the sampling distribution of MI rather than return a single point estimate. This research program departs from prior work by taking a fully empirical route, trading universal theoretical guarantees for flexibility and efficiency. Empirically, the learned estimators largely outperform classical baselines across sample sizes and dimensions, including on joint distributions unseen during training. The resulting quantile-based intervals are well-calibrated and more reliable than bootstrap-based confidence intervals, while inference is orders of magnitude faster than existing neural baselines. Beyond immediate empirical gains, this framework yields trainable, fully differentiable estimators that can be embedded into larger learning pipelines. Moreover, exploiting MI's invariance to invertible transformations, meta-datasets can be adapted to arbitrary data modalities via normalizing flows, enabling flexible training for diverse target meta-distributions.

Adaptation methods have been a workhorse for unlocking the transformative power of pre-trained diffusion models in diverse applications. Existing approaches often abstract adaptation objectives as a reward function and steer diffusion models to generate high-reward samples. However, these approaches can incur high computational overhead due to additional training, or rely on stringent assumptions on the reward such as differentiability. Moreover, despite their empirical success, theoretical justification and guarantees are seldom established. In this paper, we propose DOIT (Doob-Oriented Inference-time Transformation), a training-free and computationally efficient adaptation method that applies to generic, non-differentiable rewards. The key framework underlying our method is a measure transport formulation that seeks to transport the pre-trained generative distribution to a high-reward target distribution. We leverage Doob's h-transform to realize this transport, which induces a dynamic correction to the diffusion sampling process and enables efficient simulation-based computation without modifying the pre-trained model. Theoretically, we establish a high probability convergence guarantee to the target high-reward distribution via characterizing the approximation error in the dynamic Doob's correction. Empirically, on D4RL offline RL benchmarks, our method consistently outperforms state-of-the-art baselines while preserving sampling efficiency.

Subset selection-based methods are widely used to explain deep vision models: they attribute predictions by highlighting the most influential image regions and support object-level explanations. While these methods perform well in in-distribution (ID) settings, their behavior under out-of-distribution (OOD) conditions remains poorly understood. Through extensive experiments across multiple ID-OOD sets, we find that reliability of the existing subset based methods degrades markedly, yielding redundant, unstable, and uncertainty-sensitive explanations. To address these shortcomings, we introduce a framework that combines submodular subset selection with layer-wise, gradient-based uncertainty estimation to improve robustness and fidelity without requiring additional training or auxiliary models. Our approach estimates uncertainty via adaptive weight perturbations and uses these estimates to guide submodular optimization, ensuring diverse and informative subset selection. Empirical evaluations show that, beyond mitigating the weaknesses of existing methods under OOD scenarios, our framework also yields improvements in ID settings. These findings highlight limitations of current subset-based approaches and demonstrate how uncertainty-driven optimization can enhance attribution and object-level interpretability, paving the way for more transparent and trustworthy AI in real-world vision applications.

Large language model-driven multi-agent systems (LLM-MAS) excel at complex tasks, yet unreliable agents remain a key bottleneck to system-level reliability. Automatic failure attribution is therefore critical, but existing approaches, such as direct prediction of agent-error pairs and agent-first failure attribution, rely on local logs of agents and miss global failures that only manifest over full interaction trajectories, such as cross-step inconsistencies and inter-agent coordination errors. Moreover, directly predicting failures induces a large combinatorial search space, hindering fine-grained attribution. To address these challenges, we propose VerifyMAS, a hypothesis verification framework for agent failure attribution. Instead of directly predicting faulty agents and error types, VerifyMAS formulates and verifies failure hypotheses against full trajectories. This verification-based approach decomposes attribution into trajectory-level error validation and fine-grained agent localization, providing an error-first attribution approach that captures global failure patterns while substantially reducing the search space. We further introduce a hypothesis-based data construction strategy grounded in a structured error taxonomy and fine-tune a specialized LLM verifier model for trajectory-level failure verification and agent attribution. Experiments on Aegis-Bench and Who&When show that VerifyMAS consistently improves diverse backbone models, including open-source Qwen and API-based GPT models, outperforming prior methods without sacrificing inference efficiency for long multi-agent trajectories.

We investigate stochastic combinatorial semi-bandits, where the entire joint distribution of outcomes impacts the complexity of the problem instance (unlike in the standard bandits). Typical distributions considered depend on specific parameter values, whose prior knowledge is required in theory but quite difficult to estimate in practice; an example is the commonly assumed sub-Gaussian family. We alleviate this issue by instead considering a new general family of sub-exponential distributions, which contains bounded and Gaussian ones. We prove a new lower bound on the expected regret on this family, that is parameterized by the unknown covariance matrix of outcomes, a tighter quantity than the sub-Gaussian matrix. We then construct an algorithm that uses covariance estimates, and provide a tight asymptotic analysis of the regret. Finally, we apply and extend our results to the family of sparse outcomes, which has applications in many recommender systems.

We study the problem of predicting numeric labels that are constrained to the integers or to a subrange of the integers. For example, the number of up-votes on social media posts, or the number of bicycles available at a public rental station. While it is possible to model these as continuous values, and to apply traditional regression, this approach changes the underlying distribution on the labels from discrete to continuous. Discrete distributions have certain benefits, which leads us to the question whether such integer labels can be modeled directly by a discrete distribution, whose parameters are predicted from the features of a given instance. Moreover, we focus on the use case of output distributions of neural networks, which adds the requirement that the parameters of the distribution be continuous so that backpropagation and gradient descent may be used to learn the weights of the network. We investigate several options for such distributions, some existing and some novel, and test them on a range of tasks, including tabular learning, sequential prediction and image generation. We find that overall the best performance comes from two distributions: Bitwise, which represents the target integer in bits and places a Bernoulli distribution on each, and a discrete analogue of the Laplace distribution, which uses a distribution with exponentially decaying tails around a continuous mean.

Prompt-injection detectors are heterogeneous: each is strong on a different slice of attacks, and none is always reliable. Yet existing systems still treat detection as a fixed single-detector pipeline, committing every request to one detector's blind spots. We reframe defense as detector allocation: given a heterogeneous pool, decide per request which detectors to run and whether to escalate to an LLM judge. Our framework SCOUT (Scalable and Controllable Outcome-prediction for Uncertainty-aware Triage) makes this decision dynamic by predicting each detector's per-sample reliability and latency from how it behaved on similar past inputs, and exposes a single safety-utility threshold to the operator (where utility bundles benign-pass rate and wall-clock). To evaluate this setting, we build SCOUT-450, a benchmark that captures the structurally complex, agent-facing injections that older prompt-injection sets under-represent. On SCOUT-450, a safety-oriented operating point reduces attack-success rate by 46% and total wall-clock by 40% relative to an always-on GPT-4o judge, at a 5.1-point benign-utility drop. SCOUT also transfers to three external benchmarks (BIPIA, IPI, and IHEval), improving the safety-utility frontier.

Despite the strong performance of large language models (LLMs) across a wide range of tasks, they still have reliability issues. Previous studies indicate that strong LLMs like GPT-4-turbo excel in evaluating the reliability of responses from LLMs, but face efficiency and local deployment issues. Thus, to enable weak LLMs to effectively assess the reliability of LLM responses, we propose a novel cross-query-comparison-based method called Meta Ranking (MR). Unlike previous few-shot methods that solely based on in-context learning capabilities in LLMs, MR assesses reliability by pairwisely ranking the target query-response pair with multiple reference query-response pairs. We found that MR is highly effective in error detection for LLM responses, where weak LLMs, such as Phi-2, could surpass strong baselines like GPT-3.5-turbo, requiring only five reference samples and significantly improving efficiency. We further demonstrate that MR can enhance strong LLMs' performance in two practical applications: model cascading and instruction tuning. In model cascading, we combine open- and closed-source LLMs to achieve performance comparable to GPT-4-turbo with lower costs. In instruction tuning, we use MR for iterative training data filtering, significantly reducing data processing time and enabling LLaMA-7B and Phi-2 to surpass Alpaca-13B with fewer training tokens. These results underscore the high potential of MR in both efficiency and effectiveness.

While score-based generative models (SGMs) have achieved remarkable success in enormous image generation tasks, their mathematical foundations are still limited. In this paper, we analyze the approximation and generalization of SGMs in learning a family of sub-Gaussian probability distributions. We introduce a notion of complexity for probability distributions in terms of their relative density with respect to the standard Gaussian measure. We prove that if the log-relative density can be locally approximated by a neural network whose parameters can be suitably bounded, then the distribution generated by empirical score matching approximates the target distribution in total variation with a dimension-independent rate. We illustrate our theory through examples, which include certain mixtures of Gaussians. An essential ingredient of our proof is to derive a dimension-free deep neural network approximation rate for the true score function associated with the forward process, which is interesting in its own right.

The ability to cope with out-of-distribution (OOD) corruptions and adversarial attacks is crucial in real-world safety-demanding applications. In this study, we develop a general mechanism to increase neural network robustness based on focus analysis. Recent studies have revealed the phenomenon of Overfocusing, which leads to a performance drop. When the network is primarily influenced by small input regions, it becomes less robust and prone to misclassify under noise and corruptions. However, quantifying overfocusing is still vague and lacks clear definitions. Here, we provide a mathematical definition of focus, overfocusing and underfocusing. The notions are general, but in this study, we specifically investigate the case of 3D point clouds. We observe that corrupted sets result in a biased focus distribution compared to the clean training set. We show that as focus distribution deviates from the one learned in the training phase - classification performance deteriorates. We thus propose a parameter-free refocusing algorithm that aims to unify all corruptions under the same distribution. We validate our findings on a 3D zero-shot classification task, achieving SOTA in robust 3D classification on ModelNet-C dataset, and in adversarial defense against Shape-Invariant attack. Code is available in: https://github.com/yossilevii100/refocusing.

To develop a trustworthy AI system, which aim to identify the input regions that most influence the models decisions. The primary task of existing attribution methods lies in efficiently and accurately identifying the relationships among input-prediction interactions. Particularly when the input data is discrete, such as images, analyzing the relationship between inputs and outputs poses a significant challenge due to the combinatorial explosion. In this paper, we propose a novel and efficient black-box attribution mechanism, LiMA (Less input is More faithful for Attribution), which reformulates the attribution of important regions as an optimization problem for submodular subset selection. First, to accurately assess interactions, we design a submodular function that quantifies subset importance and effectively captures their impact on decision outcomes. Then, efficiently ranking input sub-regions by their importance for attribution, we improve optimization efficiency through a novel bidirectional greedy search algorithm. LiMA identifies both the most and least important samples while ensuring an optimal attribution boundary that minimizes errors. Extensive experiments on eight foundation models demonstrate that our method provides faithful interpretations with fewer regions and exhibits strong generalization, shows an average improvement of 36.3% in Insertion and 39.6% in Deletion. Our method also outperforms the naive greedy search in attribution efficiency, being 1.6 times faster. Furthermore, when explaining the reasons behind model prediction errors, the average highest confidence achieved by our method is, on average, 86.1% higher than that of state-of-the-art attribution algorithms. The code is available at https://github.com/RuoyuChen10/LIMA.

We introduce a principled probabilistic framework for reward-guided decoding in large language models, addressing the limitations of standard decoding methods that optimize token-level likelihood rather than sequence-level quality. Our method defines a reward-augmented target distribution over complete sequences by combining model transition probabilities with prefix-dependent reward potentials. Importantly, the approach is training-free: it leaves model weights unchanged and instead modifies the inference distribution via reward potentials, with all gains arising purely from inference-time sampling. To sample from this distribution, we develop Sequential Monte Carlo algorithms, including a computationally efficient prefix-only variant and a lookahead variant whose intermediate targets match the exact marginals of the full sequence distribution. The framework also integrates resample-move updates with Metropolis-Hastings rejuvenation and supports block-wise generation, subsuming common decoding strategies such as temperature sampling and power-tempered objectives. Empirical results across three 7B models show significant gains. On code generation (HumanEval), our method improves base performance by up to 54.9% and surpasses the strongest sampling baselines by 9.1%-15.3%. On mathematical reasoning (MATH500), it achieves gains of up to 8.8%. Notably, it reaches 87.8% on HumanEval and 78.4% on MATH500 with Qwen2.5-7B, consistently outperforming the reinforcement learning method GRPO.

We investigate statistical properties of a likelihood approach to nonparametric estimation of a singular distribution using deep generative models. More specifically, a deep generative model is used to model high-dimensional data that are assumed to concentrate around some low-dimensional structure. Estimating the distribution supported on this low-dimensional structure, such as a low-dimensional manifold, is challenging due to its singularity with respect to the Lebesgue measure in the ambient space. In the considered model, a usual likelihood approach can fail to estimate the target distribution consistently due to the singularity. We prove that a novel and effective solution exists by perturbing the data with an instance noise, which leads to consistent estimation of the underlying distribution with desirable convergence rates. We also characterize the class of distributions that can be efficiently estimated via deep generative models. This class is sufficiently general to contain various structured distributions such as product distributions, classically smooth distributions and distributions supported on a low-dimensional manifold. Our analysis provides some insights on how deep generative models can avoid the curse of dimensionality for nonparametric distribution estimation. We conduct a thorough simulation study and real data analysis to empirically demonstrate that the proposed data perturbation technique improves the estimation performance significantly.

We propose TAROT, a targeted data selection framework grounded in optimal transport theory. Previous targeted data selection methods primarily rely on influence-based greedy heuristics to enhance domain-specific performance. While effective on limited, unimodal data (i.e., data following a single pattern), these methods struggle as target data complexity increases. Specifically, in multimodal distributions, these heuristics fail to account for multiple inherent patterns, leading to suboptimal data selection. This work identifies two primary factors contributing to this limitation: (i) the disproportionate impact of dominant feature components in high-dimensional influence estimation, and (ii) the restrictive linear additive assumptions inherent in greedy selection strategies. To address these challenges, TAROT incorporates whitened feature distance to mitigate dominant feature bias, providing a more reliable measure of data influence. Building on this, TAROT uses whitened feature distance to quantify and minimize the optimal transport distance between the selected data and target domains. Notably, this minimization also facilitates the estimation of optimal selection ratios. We evaluate TAROT across multiple tasks, including semantic segmentation, motion prediction, and instruction tuning. Results consistently show that TAROT outperforms state-of-the-art methods, highlighting its versatility across various deep learning tasks. Code is available at https://github.com/vita-epfl/TAROT.

Confidence calibration is central to providing accurate and interpretable uncertainty estimates, especially under safety-critical scenarios. However, we find that existing calibration algorithms often overlook the issue of *proximity bias*, a phenomenon where models tend to be more overconfident in low proximity data (i.e., data lying in the sparse region of the data distribution) compared to high proximity samples, and thus suffer from inconsistent miscalibration across different proximity samples. We examine the problem over 504 pretrained ImageNet models and observe that: 1) Proximity bias exists across a wide variety of model architectures and sizes; 2) Transformer-based models are relatively more susceptible to proximity bias than CNN-based models; 3) Proximity bias persists even after performing popular calibration algorithms like temperature scaling; 4) Models tend to overfit more heavily on low proximity samples than on high proximity samples. Motivated by the empirical findings, we propose ProCal, a plug-and-play algorithm with a theoretical guarantee to adjust sample confidence based on proximity. To further quantify the effectiveness of calibration algorithms in mitigating proximity bias, we introduce proximity-informed expected calibration error (PIECE) with theoretical analysis. We show that ProCal is effective in addressing proximity bias and improving calibration on balanced, long-tail, and distribution-shift settings under four metrics over various model architectures. We believe our findings on proximity bias will guide the development of *fairer and better-calibrated* models, contributing to the broader pursuit of trustworthy AI. Our code is available at: https://github.com/MiaoXiong2320/ProximityBias-Calibration.

As the demand for comprehensive evaluations of diverse model capabilities steadily increases, benchmark suites have correspondingly grown significantly in scale. Despite notable advances in redundancy reduction and subset-level performance prediction, a systematic framework that effectively integrates these methods to ensure both prediction accuracy and ranking consistency is still largely elusive. In this paper, we first perform a sample-level analysis of benchmark redundancy and identify several highly similar samples that can be eliminated. Besides, we frame benchmark compression as an optimization problem with the aim of score reconstruction. Building on these, we then propose EssenceBench, a coarse-to-fine framework utilizing an iterative Genetic Algorithm (GA), which takes the advantages of fitness-based subset search and attribution-based sample search. Compared to previous methods, our approach yields superior compression results with lower reconstruction error and markedly higher efficiency. In particular, on the HellaSwag benchmark (10K samples), our method preserves the ranking of all models shifting within 5% using 25x fewer samples, and achieves 95% ranking preservation shifting within 5% using only 200x fewer samples.

Safe deployment of graph neural networks (GNNs) under distribution shift requires models to provide accurate confidence indicators (CI). However, while it is well-known in computer vision that CI quality diminishes under distribution shift, this behavior remains understudied for GNNs. Hence, we begin with a case study on CI calibration under controlled structural and feature distribution shifts and demonstrate that increased expressivity or model size do not always lead to improved CI performance. Consequently, we instead advocate for the use of epistemic uncertainty quantification (UQ) methods to modulate CIs. To this end, we propose G-DeltaUQ, a new single model UQ method that extends the recently proposed stochastic centering framework to support structured data and partial stochasticity. Evaluated across covariate, concept, and graph size shifts, G-DeltaUQ not only outperforms several popular UQ methods in obtaining calibrated CIs, but also outperforms alternatives when CIs are used for generalization gap prediction or OOD detection. Overall, our work not only introduces a new, flexible GNN UQ method, but also provides novel insights into GNN CIs on safety-critical tasks.

The presence of distribution shifts poses a significant challenge for deploying modern machine learning models in real-world applications. This work focuses on the target shift problem in a regression setting (Zhang et al., 2013; Nguyen et al., 2016). More specifically, the target variable y (also known as the response variable), which is continuous, has different marginal distributions in the training source and testing domain, while the conditional distribution of features x given y remains the same. While most literature focuses on classification tasks with finite target space, the regression problem has an infinite dimensional target space, which makes many of the existing methods inapplicable. In this work, we show that the continuous target shift problem can be addressed by estimating the importance weight function from an ill-posed integral equation. We propose a nonparametric regularized approach named ReTaSA to solve the ill-posed integral equation and provide theoretical justification for the estimated importance weight function. The effectiveness of the proposed method has been demonstrated with extensive numerical studies on synthetic and real-world datasets.

Developing efficient multi-objective optimization methods to compute the Pareto set of optimal compromises between conflicting objectives remains a key challenge, especially for large-scale and expensive problems. To bridge this gap, we introduce SPREAD, a generative framework based on Denoising Diffusion Probabilistic Models (DDPMs). SPREAD first learns a conditional diffusion process over points sampled from the decision space and then, at each reverse diffusion step, refines candidates via a sampling scheme that uses an adaptive multiple gradient descent-inspired update for fast convergence alongside a Gaussian RBF-based repulsion term for diversity. Empirical results on multi-objective optimization benchmarks, including offline and Bayesian surrogate-based settings, show that SPREAD matches or exceeds leading baselines in efficiency, scalability, and Pareto front coverage.

Popular approaches for quantifying predictive uncertainty in deep neural networks often involve distributions over weights or multiple models, for instance via Markov Chain sampling, ensembling, or Monte Carlo dropout. These techniques usually incur overhead by having to train multiple model instances or do not produce very diverse predictions. This comprehensive and extensive survey aims to familiarize the reader with an alternative class of models based on the concept of Evidential Deep Learning: For unfamiliar data, they aim to admit "what they don't know", and fall back onto a prior belief. Furthermore, they allow uncertainty estimation in a single model and forward pass by parameterizing distributions over distributions. This survey recapitulates existing works, focusing on the implementation in a classification setting, before surveying the application of the same paradigm to regression. We also reflect on the strengths and weaknesses compared to other existing methods and provide the most fundamental derivations using a unified notation to aid future research.

We consider the problem of weakly supervised object detection, where the training samples are annotated using only image-level labels that indicate the presence or absence of an object category. In order to model the uncertainty in the location of the objects, we employ a dissimilarity coefficient based probabilistic learning objective. The learning objective minimizes the difference between an annotation agnostic prediction distribution and an annotation aware conditional distribution. The main computational challenge is the complex nature of the conditional distribution, which consists of terms over hundreds or thousands of variables. The complexity of the conditional distribution rules out the possibility of explicitly modeling it. Instead, we exploit the fact that deep learning frameworks rely on stochastic optimization. This allows us to use a state of the art discrete generative model that can provide annotation consistent samples from the conditional distribution. Extensive experiments on PASCAL VOC 2007 and 2012 data sets demonstrate the efficacy of our proposed approach.

Evaluating generative AI models is increasingly resource-intensive due to slow inference, expensive raters, and a rapidly growing landscape of models and benchmarks. We propose ProEval, a proactive evaluation framework that leverages transfer learning to efficiently estimate performance and identify failure cases. ProEval employs pre-trained Gaussian Processes (GPs) as surrogates for the performance score function, mapping model inputs to metrics such as the severity of errors or safety violations. By framing performance estimation as Bayesian quadrature (BQ) and failure discovery as superlevel set sampling, we develop uncertainty-aware decision strategies that actively select or synthesize highly informative inputs for testing. Theoretically, we prove that our pre-trained GP-based BQ estimator is unbiased and bounded. Empirically, extensive experiments on reasoning, safety alignment, and classification benchmarks demonstrate that ProEval is significantly more efficient than competitive baselines. It requires 8-65x fewer samples to achieve estimates within 1% of the ground truth, while simultaneously revealing more diverse failure cases under a stricter evaluation budget.

Adapting a pretrained diffusion model to new objectives at inference time remains an open problem in generative modeling. Existing steering methods suffer from inaccurate value estimation, especially at high noise levels, which biases guidance. Moreover, information from past runs is not reused to improve sample quality, resulting in inefficient use of compute. Inspired by the success of Monte Carlo Tree Search, we address these limitations by casting inference-time alignment as a search problem that reuses past computations. We introduce a tree-based approach that samples from the reward-aligned target density by propagating terminal rewards back through the diffusion chain and iteratively refining value estimates with each additional generation. Our proposed method, Diffusion Tree Sampling (DTS), produces asymptotically exact samples from the target distribution in the limit of infinite rollouts, and its greedy variant, Diffusion Tree Search (DTS^star), performs a global search for high reward samples. On MNIST and CIFAR-10 class-conditional generation, DTS matches the FID of the best-performing baseline with up to 10times less compute. In text-to-image generation and language completion tasks, DTS^star effectively searches for high reward samples that match best-of-N with up to 5times less compute. By reusing information from previous generations, we get an anytime algorithm that turns additional compute into steadily better samples, providing a scalable approach for inference-time alignment of diffusion models.

The surging demand for cloud computing resources, driven by the rapid growth of sophisticated large-scale models and data centers, underscores the critical importance of efficient and adaptive resource allocation. As major tech enterprises deploy massive infrastructures with thousands of GPUs, existing cloud platforms still struggle with low resource utilization due to key challenges: capturing hierarchical indicator structures, modeling non-Gaussian distributions, and decision-making under uncertainty. To address these challenges, we propose HRAMONY, an adaptive Hierarchical Attention-based Resource Modeling and Decision-Making System. HARMONY combines hierarchical multi-indicator distribution forecasting and uncertainty-aware Bayesian decision-making. It introduces a novel hierarchical attention mechanism that comprehensively models complex inter-indicator dependencies, enabling accurate predictions that can adapt to evolving environment states. By transforming Gaussian projections into adaptive non-Gaussian distributions via Normalizing Flows. Crucially, HARMONY leverages the full predictive distributions in an adaptive Bayesian process, proactively incorporating uncertainties to optimize resource allocation while robustly meeting SLA constraints under varying conditions. Extensive evaluations across four large-scale cloud datasets demonstrate HARMONY's state-of-the-art performance, significantly outperforming nine established methods. A month-long real-world deployment validated HARMONY's substantial practical impact, realizing over 35,000 GPU hours in savings and translating to $100K+ in cost reduction, showcasing its remarkable economic value through adaptive, uncertainty-aware scaling. Our code is available at https://github.com/Floating-LY/HARMONY1.

Assessing the capabilities and risks of frontier AI systems is a critical area of research, and recent work has shown that repeated sampling from models can dramatically increase both. For instance, repeated sampling has been shown to increase their capabilities, such as solving difficult math and coding problems, but it has also been shown to increase their potential for harm, such as being jailbroken. Such results raise a crucial question for both capability and safety forecasting: how can one accurately predict a model's behavior when scaled to a massive number of attempts, given a vastly smaller sampling budget? This question is directly relevant to model providers, who serve hundreds of millions of users daily, and to governmental regulators, who seek to prevent harms. To answer this questions, we make three contributions. First, we find that standard methods for fitting these laws suffer from statistical shortcomings that hinder predictive accuracy, especially in data-limited scenarios. Second, we remedy these shortcomings by introducing a robust estimation framework, which uses a beta-binomial distribution to generate more accurate predictions from limited data. Third, we propose a dynamic sampling strategy that allocates a greater budget to harder problems. Combined, these innovations enable more reliable prediction of rare risks and capabilities at a fraction of the computational cost.

Bayesian deep learning counts on the quality of posterior distribution estimation. However, the posterior of deep neural networks is highly multi-modal in nature, with local modes exhibiting varying generalization performance. Given a practical budget, targeting at the original posterior can lead to suboptimal performance, as some samples may become trapped in "bad" modes and suffer from overfitting. Leveraging the observation that "good" modes with low generalization error often reside in flat basins of the energy landscape, we propose to bias sampling on the posterior toward these flat regions. Specifically, we introduce an auxiliary guiding variable, the stationary distribution of which resembles a smoothed posterior free from sharp modes, to lead the MCMC sampler to flat basins. By integrating this guiding variable with the model parameter, we create a simple joint distribution that enables efficient sampling with minimal computational overhead. We prove the convergence of our method and further show that it converges faster than several existing flatness-aware methods in the strongly convex setting. Empirical results demonstrate that our method can successfully sample from flat basins of the posterior, and outperforms all compared baselines on multiple benchmarks including classification, calibration, and out-of-distribution detection.

The widespread deployment of Large Language Model (LLM) agents across real-world applications has unlocked tremendous potential, while raising some safety concerns. Among these concerns, the self-replication risk of LLM agents driven by objective misalignment (just like Agent Smith in the movie The Matrix) has drawn growing attention. Previous studies mainly examine whether LLM agents can self-replicate when directly instructed, potentially overlooking the risk of spontaneous replication driven by real-world settings (e.g., ensuring survival against termination threats). In this paper, we present a comprehensive evaluation framework for quantifying self-replication risks. Our framework establishes authentic production environments and realistic tasks (e.g., dynamic load balancing) to enable scenario-driven assessment of agent behaviors. Designing tasks that might induce misalignment between users' and agents' objectives makes it possible to decouple replication success from risk and capture self-replication risks arising from these misalignment settings. We further introduce Overuse Rate (OR) and Aggregate Overuse Count (AOC) metrics, which precisely capture the frequency and severity of uncontrolled replication. In our evaluation of 21 state-of-the-art open-source and proprietary models, we observe that over 50\% of LLM agents display a pronounced tendency toward uncontrolled self-replication, reaching an overall Risk Score (Phi_R) above a safety threshold of 0.5 when subjected to operational pressures. Our results underscore the urgent need for scenario-driven risk assessment and robust safeguards in the practical deployment of LLM agents.

Imitation learning (IL) with generative models, such as diffusion and flow matching, has enabled robots to perform complex, long-horizon tasks. However, distribution shifts from unseen environments or compounding action errors can still cause unpredictable and unsafe behavior, leading to task failure. Early failure prediction during runtime is therefore essential for deploying robots in human-centered and safety-critical environments. We propose FIPER, a general framework for Failure Prediction at Runtime for generative IL policies that does not require failure data. FIPER identifies two key indicators of impending failure: (i) out-of-distribution (OOD) observations detected via random network distillation in the policy's embedding space, and (ii) high uncertainty in generated actions measured by a novel action-chunk entropy score. Both failure prediction scores are calibrated using a small set of successful rollouts via conformal prediction. A failure alarm is triggered when both indicators, aggregated over short time windows, exceed their thresholds. We evaluate FIPER across five simulation and real-world environments involving diverse failure modes. Our results demonstrate that FIPER better distinguishes actual failures from benign OOD situations and predicts failures more accurately and earlier than existing methods. We thus consider this work an important step towards more interpretable and safer generative robot policies. Code, data and videos are available at https://tum-lsy.github.io/fiper_website.

Bayesian optimisation is a popular, surrogate model-based approach for optimising expensive black-box functions. Given a surrogate model, the next location to expensively evaluate is chosen via maximisation of a cheap-to-query acquisition function. We present an epsilon-greedy procedure for Bayesian optimisation in batch settings in which the black-box function can be evaluated multiple times in parallel. Our epsilon-shotgun algorithm leverages the model's prediction, uncertainty, and the approximated rate of change of the landscape to determine the spread of batch solutions to be distributed around a putative location. The initial target location is selected either in an exploitative fashion on the mean prediction, or -- with probability epsilon -- from elsewhere in the design space. This results in locations that are more densely sampled in regions where the function is changing rapidly and in locations predicted to be good (i.e close to predicted optima), with more scattered samples in regions where the function is flatter and/or of poorer quality. We empirically evaluate the epsilon-shotgun methods on a range of synthetic functions and two real-world problems, finding that they perform at least as well as state-of-the-art batch methods and in many cases exceed their performance.

The choice of approximate posterior distribution is one of the core problems in variational inference. Most applications of variational inference employ simple families of posterior approximations in order to allow for efficient inference, focusing on mean-field or other simple structured approximations. This restriction has a significant impact on the quality of inferences made using variational methods. We introduce a new approach for specifying flexible, arbitrarily complex and scalable approximate posterior distributions. Our approximations are distributions constructed through a normalizing flow, whereby a simple initial density is transformed into a more complex one by applying a sequence of invertible transformations until a desired level of complexity is attained. We use this view of normalizing flows to develop categories of finite and infinitesimal flows and provide a unified view of approaches for constructing rich posterior approximations. We demonstrate that the theoretical advantages of having posteriors that better match the true posterior, combined with the scalability of amortized variational approaches, provides a clear improvement in performance and applicability of variational inference.

We develop a method to generate predictive regions that cover a multivariate response variable with a user-specified probability. Our work is composed of two components. First, we use a deep generative model to learn a representation of the response that has a unimodal distribution. Existing multiple-output quantile regression approaches are effective in such cases, so we apply them on the learned representation, and then transform the solution to the original space of the response. This process results in a flexible and informative region that can have an arbitrary shape, a property that existing methods lack. Second, we propose an extension of conformal prediction to the multivariate response setting that modifies any method to return sets with a pre-specified coverage level. The desired coverage is theoretically guaranteed in the finite-sample case for any distribution. Experiments conducted on both real and synthetic data show that our method constructs regions that are significantly smaller compared to existing techniques.

Robust planning in interactive scenarios requires predicting the uncertain future to make risk-aware decisions. Unfortunately, due to long-tail safety-critical events, the risk is often under-estimated by finite-sampling approximations of probabilistic motion forecasts. This can lead to overconfident and unsafe robot behavior, even with robust planners. Instead of assuming full prediction coverage that robust planners require, we propose to make prediction itself risk-aware. We introduce a new prediction objective to learn a risk-biased distribution over trajectories, so that risk evaluation simplifies to an expected cost estimation under this biased distribution. This reduces the sample complexity of the risk estimation during online planning, which is needed for safe real-time performance. Evaluation results in a didactic simulation environment and on a real-world dataset demonstrate the effectiveness of our approach. The code and a demo are available.

This paper studies the prediction of a target z from a pair of random variables (x,y), where the ground-truth predictor is additive E[z mid x,y] = f_star(x) +g_{star}(y). We study the performance of empirical risk minimization (ERM) over functions f+g, f in F and g in G, fit on a given training distribution, but evaluated on a test distribution which exhibits covariate shift. We show that, when the class F is "simpler" than G (measured, e.g., in terms of its metric entropy), our predictor is more resilient to heterogenous covariate shifts in which the shift in x is much greater than that in y. These results rely on a novel H\"older style inequality for the Dudley integral which may be of independent interest. Moreover, we corroborate our theoretical findings with experiments demonstrating improved resilience to shifts in "simpler" features across numerous domains.

Comprehensive evaluation of Large Language Models (LLMs) is an open research problem. Existing evaluations rely on deterministic point estimates generated via greedy decoding. However, we find that deterministic evaluations fail to capture the whole output distribution of a model, yielding inaccurate estimations of model capabilities. This is particularly problematic in critical contexts such as unlearning and alignment, where precise model evaluations are crucial. To remedy this, we introduce the first formal probabilistic evaluation framework for LLMs. Namely, we propose novel metrics with high probability guarantees concerning the output distribution of a model. Our metrics are application-independent and allow practitioners to make more reliable estimates about model capabilities before deployment. Our experimental analysis reveals that deterministic evaluations falsely indicate successful unlearning and alignment, whereas our probabilistic evaluations better capture model capabilities. We show how to overcome challenges associated with probabilistic outputs in a case study on unlearning by introducing (1) a novel loss based on entropy optimization, and (2) adaptive temperature scaling. We demonstrate that our approach significantly enhances unlearning in probabilistic settings on recent benchmarks. Overall, our proposed shift from point estimates to probabilistic evaluations of output distributions represents an important step toward comprehensive evaluations of LLMs. Code available at https://www.cs.cit.tum.de/daml/probabilistic-unlearning/.

We propose a new approach for propagating stable probability distributions through neural networks. Our method is based on local linearization, which we show to be an optimal approximation in terms of total variation distance for the ReLU non-linearity. This allows propagating Gaussian and Cauchy input uncertainties through neural networks to quantify their output uncertainties. To demonstrate the utility of propagating distributions, we apply the proposed method to predicting calibrated confidence intervals and selective prediction on out-of-distribution data. The results demonstrate a broad applicability of propagating distributions and show the advantages of our method over other approaches such as moment matching.

Benchmarks shape scientific conclusions about model capabilities and steer model development. This creates a feedback loop: stronger benchmarks drive better models, and better models demand more discriminative benchmarks. Ensuring benchmark reliability is therefore essential for trustworthy evaluation and meaningful progress. In this work, we study benchmark reliability from a distributional perspective and introduce benchmark harmony, which measures how uniformly a model's performance is distributed across the subdomains of a benchmark. We posit that high harmony is a desirable benchmark property, indicating that the aggregate metric reflects uniform competence across subdomains. Across 19 multiple-choice benchmarks and five model families, we map each benchmark onto a mean-variance plane of harmony computed across models, where high mean and low variance signal more reliable evaluation. Our analysis shows that less harmonious benchmarks can give misleading results, since overall accuracy may be disproportionately influenced by specific subdomains. For instance, ARC-Easy is overwhelmed by questions on Biological Concepts, overshadowing other critical subdomains such as Geography, Physics, Chemistry, and Environmental Science. By recommending that harmony should be reported alongside accuracy, we reframe evaluation from simple performance averages to a more robust, distributionally reliable measurement of performance.

Inference-time steering enables pretrained diffusion/flow models to be adapted to new tasks without retraining. A widely used approach is the ratio-of-densities method, which defines a time-indexed target path by reweighting probability-density trajectories from multiple models with positive, or in some cases, negative exponents. This construction, however, harbors a critical and previously unformalized failure mode: Marginal Path Collapse, where intermediate densities become non-normalizable even though endpoints remain valid. Collapse arises systematically when composing heterogeneous models trained on different noise schedules or datasets, including a common setting in molecular design where de-novo, conformer, and pocket-conditioned models must be combined for tasks such as flexible-pose scaffold decoration. We provide a novel and complete solution for the problem. First, we derive a simple path existence criterion that predicts exactly when collapse occurs from noise schedules and exponents alone. Second, we introduce Adaptive path Correction with Exponents (ACE), which extends Feynman-Kac steering to time-varying exponents and guarantees a valid probability path. On a synthetic 2D benchmark and on flexible-pose scaffold decoration, ACE eliminates collapse and enables high-guidance compositional generation, improving distributional and docking metrics over constant-exponent baselines and even specialized task-specific scaffold decoration models. Our work turns ratio-of-densities steering with heterogeneous experts from an unstable heuristic into a reliable tool for controllable generation.

The modeling of probability distributions, specifically generative modeling and density estimation, has become an immensely popular subject in recent years by virtue of its outstanding performance on sophisticated data such as images and texts. Nevertheless, a theoretical understanding of its success is still incomplete. One mystery is the paradox between memorization and generalization: In theory, the model is trained to be exactly the same as the empirical distribution of the finite samples, whereas in practice, the trained model can generate new samples or estimate the likelihood of unseen samples. Likewise, the overwhelming diversity of distribution learning models calls for a unified perspective on this subject. This paper provides a mathematical framework such that all the well-known models can be derived based on simple principles. To demonstrate its efficacy, we present a survey of our results on the approximation error, training error and generalization error of these models, which can all be established based on this framework. In particular, the aforementioned paradox is resolved by proving that these models enjoy implicit regularization during training, so that the generalization error at early-stopping avoids the curse of dimensionality. Furthermore, we provide some new results on landscape analysis and the mode collapse phenomenon.

When multi-agent systems (MAS) fail, identifying where the decisive error occurred is the first step for automated recovery to an earlier state. Error attribution remains a fundamental challenge due to the long interaction traces that large language model-based MAS generate. This paper presents a framework for error attribution based on conformal prediction (CP) which provides finite-sample, distribution-free coverage guarantees. We introduce new algorithms for filtration-based CP designed for sequential data such as agent trajectories. Unlike existing CP algorithms, our approach predicts sets that are contiguous sequences to enable efficient recovery and debugging. We verify our theoretical guarantees on a variety of agents and datasets, show that errors can be precisely isolated, then use prediction sets to rollback MAS to correct their own errors. Our overall approach is model-agnostic, and offers a principled uncertainty layer for MAS error attribution. We release code at https://github.com/layer6ai-labs/conformal-agent-error-attribution.

Accurate remaining useful life (RUL) prediction hinges on the quality of health indicators (HIs), yet existing methods often fail to disentangle complex degradation mechanisms in multi-sensor systems or quantify uncertainty in HI reliability. This paper introduces a novel framework for HI construction, advancing three key contributions. First, we adapt Reconstruction along Projected Pathways (RaPP) as a health indicator (HI) for RUL prediction for the first time, showing that it outperforms traditional reconstruction error metrics. Second, we show that augmenting RaPP-derived HIs with aleatoric and epistemic uncertainty quantification (UQ) via Monte Carlo dropout and probabilistic latent spaces- significantly improves RUL-prediction robustness. Third, and most critically, we propose indicator groups, a paradigm that isolates sensor subsets to model system-specific degradations, giving rise to our novel method, I-GLIDE which enables interpretable, mechanism-specific diagnostics. Evaluated on data sourced from aerospace and manufacturing systems, our approach achieves marked improvements in accuracy and generalizability compared to state-of-the-art HI methods while providing actionable insights into system failure pathways. This work bridges the gap between anomaly detection and prognostics, offering a principled framework for uncertainty-aware degradation modeling in complex systems.

Complex sensors such as LiDAR, RADAR, and event cameras have proliferated in autonomous robotics to enhance perception and understanding of the environment. Meanwhile, these sensors are also vulnerable to diverse failure mechanisms that can intricately interact with their operation environment. In parallel, the limited availability of training data on complex sensors also affects the reliability of their deep learning-based prediction flow, where their prediction models can fail to generalize to environments not adequately captured in the training set. To address these reliability concerns, this paper introduces STARNet, a Sensor Trustworthiness and Anomaly Recognition Network designed to detect untrustworthy sensor streams that may arise from sensor malfunctions and/or challenging environments. We specifically benchmark STARNet on LiDAR and camera data. STARNet employs the concept of approximated likelihood regret, a gradient-free framework tailored for low-complexity hardware, especially those with only fixed-point precision capabilities. Through extensive simulations, we demonstrate the efficacy of STARNet in detecting untrustworthy sensor streams in unimodal and multimodal settings. In particular, the network shows superior performance in addressing internal sensor failures, such as cross-sensor interference and crosstalk. In diverse test scenarios involving adverse weather and sensor malfunctions, we show that STARNet enhances prediction accuracy by approximately 10% by filtering out untrustworthy sensor streams. STARNet is publicly available at https://github.com/sinatayebati/STARNet.

Recent advances in reinforcement learning (RL)-based post-training have led to notable improvements in large language models (LLMs), particularly in enhancing their reasoning capabilities to handle complex tasks. However, most existing methods treat the training data as a unified whole, overlooking the fact that modern LLM training often involves a mixture of data from diverse distributions-varying in both source and difficulty. This heterogeneity introduces a key challenge: how to adaptively schedule training across distributions to optimize learning efficiency. In this paper, we present a principled curriculum learning framework grounded in the notion of distribution-level learnability. Our core insight is that the magnitude of policy advantages reflects how much a model can still benefit from further training on a given distribution. Based on this, we propose a distribution-level curriculum learning framework for RL-based LLM post-training, which leverages the Upper Confidence Bound (UCB) principle to dynamically adjust sampling probabilities for different distrubutions. This approach prioritizes distributions with either high average advantage (exploitation) or low sample count (exploration), yielding an adaptive and theoretically grounded training schedule. We instantiate our curriculum learning framework with GRPO as the underlying RL algorithm and demonstrate its effectiveness on logic reasoning datasets with multiple difficulties and sources. Our experiments show that our framework significantly improves convergence speed and final performance, highlighting the value of distribution-aware curriculum strategies in LLM post-training. Code: https://github.com/ZhentingWang/DUMP.

We present ACAR (Adaptive Complexity and Attribution Routing), a measurement framework for studying multi-model orchestration under auditable conditions. ACAR uses self-consistency variance (sigma) computed from N=3 probe samples to route tasks across single-model, two-model, and three-model execution modes. The system is implemented on top of TEAMLLM, a deterministic execution substrate with immutable artifacts and complete decision traces. We evaluate ACAR on 1,510 tasks spanning four benchmarks: MathArena, Reasoning Gym, LiveCodeBench, and SuperGPQA, using Claude Sonnet 4, GPT-4o, and Gemini 2.0 Flash, producing more than 7,550 auditable runs. Results show that sigma-based routing achieves 55.6 percent accuracy, exceeding the two-model baseline of 54.4 percent while avoiding full ensembling on 54.2 percent of tasks. The routing mechanism is model-agnostic and requires no learned components. We also document negative results. First, retrieval augmentation reduced accuracy by 3.4 percentage points, as median retrieval similarity was only 0.167, demonstrating that experience injection without semantic alignment introduces noise rather than grounding. Second, when models agree on incorrect answers (sigma equals zero), no downstream ensemble can recover; this agreement-but-wrong failure mode is intrinsic to self-consistency and bounds achievable accuracy at approximately eight percentage points below full ensembling. Third, attribution estimates based on proxy signals such as response similarity and entropy showed weak correlation with ground-truth leave-one-out values, indicating that practical attribution requires explicit counterfactual computation. This work documents which assumptions fail in practice and provides falsifiable baselines for future research on routing, retrieval, and multi-model attribution.

Large language models (LLMs) are increasingly deployed in high-stakes domains, where rare but severe failures can result in irreversible harm. However, prevailing evaluation benchmarks often reduce complex social risk to mean-centered scalar scores, thereby obscuring distributional structure, cross-dimensional interactions, and worst-case behavior. This paper introduces Social Harm Analysis via Risk Profiles (SHARP), a framework for multidimensional, distribution-aware evaluation of social harm. SHARP models harm as a multivariate random variable and integrates explicit decomposition into bias, fairness, ethics, and epistemic reliability with a union-of-failures aggregation reparameterized as additive cumulative log-risk. The framework further employs risk-sensitive distributional statistics, with Conditional Value at Risk (CVaR95) as a primary metric, to characterize worst-case model behavior. Application of SHARP to eleven frontier LLMs, evaluated on a fixed corpus of n=901 socially sensitive prompts, reveals that models with similar average risk can exhibit more than twofold differences in tail exposure and volatility. Across models, dimension-wise marginal tail behavior varies systematically across harm dimensions, with bias exhibiting the strongest tail severities, epistemic and fairness risks occupying intermediate regimes, and ethical misalignment consistently lower; together, these patterns reveal heterogeneous, model-dependent failure structures that scalar benchmarks conflate. These findings indicate that responsible evaluation and governance of LLMs require moving beyond scalar averages toward multidimensional, tail-sensitive risk profiling.

Model evolution and constant availability of data are two common phenomena in large-scale real-world machine learning applications, e.g. ads and recommendation systems. To adapt, the real-world system typically retrain with all available data and online learn with recently available data to update the models periodically with the goal of better serving performance. In this paper, we propose a novel framework, named Confidence Ranking, which designs the optimization objective as a ranking function with two different models. Our confidence ranking loss allows direct optimization of the logits output for different convex surrogate functions of metrics, e.g. AUC and Accuracy depending on the target task and dataset. Armed with our proposed methods, our experiments show that the introduction of confidence ranking loss can outperform all baselines on the CTR prediction tasks of public and industrial datasets. This framework has been deployed in the advertisement system of JD.com to serve the main traffic in the fine-rank stage.

Assessing the fidelity and diversity of the generative model is a difficult but important issue for technological advancement. So, recent papers have introduced k-Nearest Neighbor (kNN) based precision-recall metrics to break down the statistical distance into fidelity and diversity. While they provide an intuitive method, we thoroughly analyze these metrics and identify oversimplified assumptions and undesirable properties of kNN that result in unreliable evaluation, such as susceptibility to outliers and insensitivity to distributional changes. Thus, we propose novel metrics, P-precision and P-recall (PP\&PR), based on a probabilistic approach that address the problems. Through extensive investigations on toy experiments and state-of-the-art generative models, we show that our PP\&PR provide more reliable estimates for comparing fidelity and diversity than the existing metrics. The codes are available at https://github.com/kdst-team/Probablistic_precision_recall.

Tabular machine learning presents a paradox: modern models achieve state-of-the-art performance using high-dimensional (high-D), collinear, error-prone data, defying the "Garbage In, Garbage Out" mantra. To help resolve this, we synthesize principles from Information Theory, Latent Factor Models, and Psychometrics, clarifying that predictive robustness arises not solely from data cleanliness, but from the synergy between data architecture and model capacity. Partitioning predictor-space "noise" into "Predictor Error" and "Structural Uncertainty" (informational deficits from stochastic generative mappings), we prove that leveraging high-D sets of error-prone predictors asymptotically overcomes both types of noise, whereas cleaning a low-D set is fundamentally bounded by Structural Uncertainty. We demonstrate why "Informative Collinearity" (dependencies from shared latent causes) enhances reliability and convergence efficiency, and explain why increased dimensionality reduces the latent inference burden, enabling feasibility with finite samples. To address practical constraints, we propose "Proactive Data-Centric AI" to identify predictors that enable robustness efficiently. We also derive boundaries for Systematic Error Regimes and show why models that absorb "rogue" dependencies can mitigate assumption violations. Linking latent architecture to Benign Overfitting, we offer a first step towards a unified view of robustness to Outcome Error and predictor-space noise, while also delineating when traditional DCAI's focus on label cleaning remains powerful. By redefining data quality from item-level perfection to portfolio-level architecture, we provide a theoretical rationale for "Local Factories" -- learning from live, uncurated enterprise "data swamps" -- supporting a deployment paradigm shift from "Model Transfer" to "Methodology Transfer'' to overcome static generalizability limitations.

Machine learning systems often experience a distribution shift between training and testing. In this paper, we introduce a simple variational objective whose optima are exactly the set of all representations on which risk minimizers are guaranteed to be robust to any distribution shift that preserves the Bayes predictor, e.g., covariate shifts. Our objective has two components. First, a representation must remain discriminative for the task, i.e., some predictor must be able to simultaneously minimize the source and target risk. Second, the representation's marginal support needs to be the same across source and target. We make this practical by designing self-supervised objectives that only use unlabelled data and augmentations to train robust representations. Our objectives give insights into the robustness of CLIP, and further improve CLIP's representations to achieve SOTA results on DomainBed.

A crucial requirement for reliable deployment of deep learning models for safety-critical applications is the ability to identify out-of-distribution (OOD) data points, samples which differ from the training data and on which a model might underperform. Previous work has attempted to tackle this problem using uncertainty estimation techniques. However, there is empirical evidence that a large family of these techniques do not detect OOD reliably in classification tasks. This paper gives a theoretical explanation for said experimental findings and illustrates it on synthetic data. We prove that such techniques are not able to reliably identify OOD samples in a classification setting, since their level of confidence is generalized to unseen areas of the feature space. This result stems from the interplay between the representation of ReLU networks as piece-wise affine transformations, the saturating nature of activation functions like softmax, and the most widely-used uncertainty metrics.

Hyperparameter Optimization (HPO) is essential for building high-performing ML/DL models, yet conventional optimizers often struggle in high-dimensional spaces where evaluations are costly and progress is diluted across many low-impact variables. We propose Greedy Importance First (GIF), an importance-aware scheduling strategy that uses a small-sample warm start to estimate hyperparameter importance, forms importance-based groups, allocates trials proportionally, and retains a full-space fallback. We evaluate GIF under fixed evaluation budgets on five anisotropic analytic functions, Bayesmark, and NAS-Bench-301. On the higher-dimensional benchmarks, GIF reaches better incumbents with faster convergence than TPE, BOHB, Random Search, and Sequential Grouping. On Bayesmark, where the effective dimensionality is smaller, GIF remains competitive but the margins are smaller. Ablation studies show that importance estimation, proportional allocation, and the fallback step all contribute to the gains. We also verify that the HIA component recovers the intended anisotropy on the analytic benchmarks. These results suggest that GIF is a simple and plug-compatible way to improve sample efficiency in high-dimensional HPO.

Robustness to natural distribution shifts has seen remarkable progress thanks to recent pre-training strategies combined with better fine-tuning methods. However, such fine-tuning assumes access to large amounts of labelled data, and the extent to which the observations hold when the amount of training data is not as high remains unknown. We address this gap by performing the first in-depth study of robustness to various natural distribution shifts in different low-shot regimes: spanning datasets, architectures, pre-trained initializations, and state-of-the-art robustness interventions. Most importantly, we find that there is no single model of choice that is often more robust than others, and existing interventions can fail to improve robustness on some datasets even if they do so in the full-shot regime. We hope that our work will motivate the community to focus on this problem of practical importance.

In this paper we argue for the fundamental importance of the value distribution: the distribution of the random return received by a reinforcement learning agent. This is in contrast to the common approach to reinforcement learning which models the expectation of this return, or value. Although there is an established body of literature studying the value distribution, thus far it has always been used for a specific purpose such as implementing risk-aware behaviour. We begin with theoretical results in both the policy evaluation and control settings, exposing a significant distributional instability in the latter. We then use the distributional perspective to design a new algorithm which applies Bellman's equation to the learning of approximate value distributions. We evaluate our algorithm using the suite of games from the Arcade Learning Environment. We obtain both state-of-the-art results and anecdotal evidence demonstrating the importance of the value distribution in approximate reinforcement learning. Finally, we combine theoretical and empirical evidence to highlight the ways in which the value distribution impacts learning in the approximate setting.

Large language models demonstrate remarkable in-context learning capabilities, adapting to new tasks without parameter updates. While this phenomenon has been successfully modeled as implicit Bayesian inference, recent empirical findings reveal a fundamental contradiction: transformers systematically violate the martingale property, a cornerstone requirement of Bayesian updating on exchangeable data. This violation challenges the theoretical foundations underlying uncertainty quantification in critical applications. Our theoretical analysis establishes four key results: (1) positional encodings induce martingale violations of order Theta(log n / n); (2) transformers achieve information-theoretic optimality with excess risk O(n^{-1/2}) in expectation over orderings; (3) the implicit posterior representation converges to the true Bayesian posterior in the space of sufficient statistics; and (4) we derive the optimal chain-of-thought length as k^* = Theta(nlog(1/varepsilon)) with explicit constants, providing a principled approach to reduce inference costs while maintaining performance. Empirical validation on GPT-3 confirms predictions (1)-(3), with transformers reaching 99\% of theoretical entropy limits within 20 examples. Our framework provides practical methods for extracting calibrated uncertainty estimates from position-aware architectures and optimizing computational efficiency in deployment.

Large language models are increasingly deployed as agents that solve tasks by interacting with external tool environments. Although recent tool-use benchmarks increasingly cover complex task settings, they still largely assume clean, stable, and trustworthy tool environments, leaving tool-environment unreliability insufficiently examined. We introduce ToolBench-X, a benchmark for evaluating agents under recoverable reliability hazards. ToolBench-X contains executable multi-step tasks across diverse domains and sequential, parallel, and mixed workflows, each paired with deterministic tools and a canonical final answer for automatic evaluation. Starting from clean tool environments, ToolBench-X injects five structured hazard types: Specification Drift, Invocation Error, Execution Failure, Output Drift, and Cross-source Conflict. Crucially, each injected instance remains solvable through at least one valid recovery path, such as retrying, fallback, verification, or cross-checking. Experiments reveal a substantial reliability gap: agents that perform well with reliable tools often fail under recoverable hazards. Further analysis shows that failures are driven less by tool-use volume or inference budget than by limited hazard diagnosis and ineffective recovery. Targeted recovery hints recover many failed tasks, while test-time scaling yields more limited gains. These results suggest that tool-use evaluation should move beyond function-call accuracy toward task completion under unreliable tool environments. The code and data is available at https://github.com/Foreverskyou/ToolBench-X.

Recent offline meta-reinforcement learning (meta-RL) methods typically utilize task-dependent behavior policies (e.g., training RL agents on each individual task) to collect a multi-task dataset. However, these methods always require extra information for fast adaptation, such as offline context for testing tasks. To address this problem, we first formally characterize a unique challenge in offline meta-RL: transition-reward distribution shift between offline datasets and online adaptation. Our theory finds that out-of-distribution adaptation episodes may lead to unreliable policy evaluation and that online adaptation with in-distribution episodes can ensure adaptation performance guarantee. Based on these theoretical insights, we propose a novel adaptation framework, called In-Distribution online Adaptation with uncertainty Quantification (IDAQ), which generates in-distribution context using a given uncertainty quantification and performs effective task belief inference to address new tasks. We find a return-based uncertainty quantification for IDAQ that performs effectively. Experiments show that IDAQ achieves state-of-the-art performance on the Meta-World ML1 benchmark compared to baselines with/without offline adaptation.

The robustness of deep neural networks is crucial for safety-critical deployments, yet existing evaluation methods are often attack-dependent and lack interpretability. We propose a principled, attack-agnostic robustness metric based on the spectral norm of the Fisher Information Matrix (FIM), which quantifies the worst-case sensitivity of the model's output distribution to input perturbations. Theoretically, we establish that the FIM equals the variance of the input Jacobian and derive closed-form spectral bounds for common architectures, including VGG, ResNet, DenseNet, and Transformer, providing the first theoretical robustness ranking. To enable scalable evaluation, we develop efficient algorithms, including power iteration and Hutchinson-based estimation, that support both white-box and black-box settings. Extensive experiments across multiple datasets, including CIFAR, ImageNet, and medical images, and across multiple architectures show a strong correlation between our metric and adversarial vulnerability. Our framework serves as an interpretable diagnostic tool that complements attack-based evaluations, offering insights into architectural sensitivity and guiding the design of more robust models. Code is available at: https://github.com/franz-chang/SRP/.

We propose a novel hierarchical Bayesian model for learning with a large (possibly infinite) number of tasks/episodes, which suits well the few-shot meta learning problem. We consider episode-wise random variables to model episode-specific target generative processes, where these local random variables are governed by a higher-level global random variate. The global variable helps memorize the important information from historic episodes while controlling how much the model needs to be adapted to new episodes in a principled Bayesian manner. Within our model framework, the prediction on a novel episode/task can be seen as a Bayesian inference problem. However, a main obstacle in learning with a large/infinite number of local random variables in online nature, is that one is not allowed to store the posterior distribution of the current local random variable for frequent future updates, typical in conventional variational inference. We need to be able to treat each local variable as a one-time iterate in the optimization. We propose a Normal-Inverse-Wishart model, for which we show that this one-time iterate optimization becomes feasible due to the approximate closed-form solutions for the local posterior distributions. The resulting algorithm is more attractive than the MAML in that it is not required to maintain computational graphs for the whole gradient optimization steps per episode. Our approach is also different from existing Bayesian meta learning methods in that unlike dealing with a single random variable for the whole episodes, our approach has a hierarchical structure that allows one-time episodic optimization, desirable for principled Bayesian learning with many/infinite tasks. The code is available at https://github.com/minyoungkim21/niwmeta.

The increasing versatility of language models LMs has given rise to a new class of benchmarks that comprehensively assess a broad range of capabilities. Such benchmarks are associated with massive computational costs reaching thousands of GPU hours per model. However the efficiency aspect of these evaluation efforts had raised little discussion in the literature. In this work we present the problem of Efficient Benchmarking namely intelligently reducing the computation costs of LM evaluation without compromising reliability. Using the HELM benchmark as a test case we investigate how different benchmark design choices affect the computation-reliability tradeoff. We propose to evaluate the reliability of such decisions by using a new measure Decision Impact on Reliability DIoR for short. We find for example that the current leader on HELM may change by merely removing a low-ranked model from the benchmark and observe that a handful of examples suffice to obtain the correct benchmark ranking. Conversely a slightly different choice of HELM scenarios varies ranking widely. Based on our findings we outline a set of concrete recommendations for more efficient benchmark design and utilization practices leading to dramatic cost savings with minimal loss of benchmark reliability often reducing computation by x100 or more.

While efficient distribution learning is no doubt behind the groundbreaking success of diffusion modeling, its theoretical guarantees are quite limited. In this paper, we provide the first rigorous analysis on approximation and generalization abilities of diffusion modeling for well-known function spaces. The highlight of this paper is that when the true density function belongs to the Besov space and the empirical score matching loss is properly minimized, the generated data distribution achieves the nearly minimax optimal estimation rates in the total variation distance and in the Wasserstein distance of order one. Furthermore, we extend our theory to demonstrate how diffusion models adapt to low-dimensional data distributions. We expect these results advance theoretical understandings of diffusion modeling and its ability to generate verisimilar outputs.

Foundation models have revolutionized general-purpose problem-solving, offering rapid task adaptation through pretraining, meta-training, and finetuning. Recent crucial advances in these paradigms reveal the importance of challenging task prioritized sampling to enhance adaptation robustness under distribution shifts. However, ranking task difficulties over iteration as a preliminary step typically requires exhaustive task evaluation, which is practically unaffordable in computation and data-annotation. This study provides a novel perspective to illuminate the possibility of leveraging the dual importance of adaptation robustness and learning efficiency, particularly in scenarios where task evaluation is risky or costly, such as iterative agent-environment interactions for robotic policy evaluation or computationally intensive inference steps for finetuning foundation models. Firstly, we introduce Model Predictive Task Sampling (MPTS), a framework that bridges the task space and adaptation risk landscape, providing a theoretical foundation for robust active task sampling. MPTS employs a generative model to characterize the episodic optimization process and predicts task-specific adaptation risk via posterior inference. The resulting risk learner amortizes the costly evaluation of task adaptation performance and provably approximates task difficulty rankings. MPTS seamlessly integrates into zero-shot, few-shot, and supervised finetuning settings. Empirically, we conduct extensive experiments in pattern recognition using foundation models and sequential decision-making. Our results demonstrate that MPTS significantly enhances adaptation robustness for tail or out-of-distribution (OOD) tasks and improves learning efficiency compared to state-of-the-art (SOTA) methods. The code is available at the project site https://github.com/thu-rllab/MPTS.

Classification on long-tailed distributed data is a challenging problem, which suffers from serious class-imbalance and accordingly unpromising performance especially on tail classes. Recently, the ensembling based methods achieve the state-of-the-art performance and show great potential. However, there are two limitations for current methods. First, their predictions are not trustworthy for failure-sensitive applications. This is especially harmful for the tail classes where the wrong predictions is basically frequent. Second, they assign unified numbers of experts to all samples, which is redundant for easy samples with excessive computational cost. To address these issues, we propose a Trustworthy Long-tailed Classification (TLC) method to jointly conduct classification and uncertainty estimation to identify hard samples in a multi-expert framework. Our TLC obtains the evidence-based uncertainty (EvU) and evidence for each expert, and then combines these uncertainties and evidences under the Dempster-Shafer Evidence Theory (DST). Moreover, we propose a dynamic expert engagement to reduce the number of engaged experts for easy samples and achieve efficiency while maintaining promising performances. Finally, we conduct comprehensive experiments on the tasks of classification, tail detection, OOD detection and failure prediction. The experimental results show that the proposed TLC outperforms existing methods and is trustworthy with reliable uncertainty.

Modern neural networks are known to give overconfident prediction for out-of-distribution inputs when deployed in the open world. It is common practice to leverage a surrogate outlier dataset to regularize the model during training, and recent studies emphasize the role of uncertainty in designing the sampling strategy for outlier dataset. However, the OOD samples selected solely based on predictive uncertainty can be biased towards certain types, which may fail to capture the full outlier distribution. In this work, we empirically show that diversity is critical in sampling outliers for OOD detection performance. Motivated by the observation, we propose a straightforward and novel sampling strategy named DOS (Diverse Outlier Sampling) to select diverse and informative outliers. Specifically, we cluster the normalized features at each iteration, and the most informative outlier from each cluster is selected for model training with absent category loss. With DOS, the sampled outliers efficiently shape a globally compact decision boundary between ID and OOD data. Extensive experiments demonstrate the superiority of DOS, reducing the average FPR95 by up to 25.79% on CIFAR-100 with TI-300K.

Selective Classification, wherein models can reject low-confidence predictions, promises reliable translation of machine-learning based classification systems to real-world scenarios such as clinical diagnostics. While current evaluation of these systems typically assumes fixed working points based on pre-defined rejection thresholds, methodological progress requires benchmarking the general performance of systems akin to the AUROC in standard classification. In this work, we define 5 requirements for multi-threshold metrics in selective classification regarding task alignment, interpretability, and flexibility, and show how current approaches fail to meet them. We propose the Area under the Generalized Risk Coverage curve (AUGRC), which meets all requirements and can be directly interpreted as the average risk of undetected failures. We empirically demonstrate the relevance of AUGRC on a comprehensive benchmark spanning 6 data sets and 13 confidence scoring functions. We find that the proposed metric substantially changes metric rankings on 5 out of the 6 data sets.

Diffusion models achieve state-of-the-art performance in various generation tasks. However, their theoretical foundations fall far behind. This paper studies score approximation, estimation, and distribution recovery of diffusion models, when data are supported on an unknown low-dimensional linear subspace. Our result provides sample complexity bounds for distribution estimation using diffusion models. We show that with a properly chosen neural network architecture, the score function can be both accurately approximated and efficiently estimated. Furthermore, the generated distribution based on the estimated score function captures the data geometric structures and converges to a close vicinity of the data distribution. The convergence rate depends on the subspace dimension, indicating that diffusion models can circumvent the curse of data ambient dimensionality.

"Effective robustness" measures the extra out-of-distribution (OOD) robustness beyond what can be predicted from the in-distribution (ID) performance. Existing effective robustness evaluations typically use a single test set such as ImageNet to evaluate the ID accuracy. This becomes problematic when evaluating models trained on different data distributions, e.g., comparing models trained on ImageNet vs. zero-shot language-image pre-trained models trained on LAION. In this paper, we propose a new evaluation metric to evaluate and compare the effective robustness of models trained on different data. To do this, we control for the accuracy on multiple ID test sets that cover the training distributions for all the evaluated models. Our new evaluation metric provides a better estimate of effective robustness when there are models with different training data. It may also explain the surprising effective robustness gains of zero-shot CLIP-like models exhibited in prior works that used ImageNet as the only ID test set, while the gains diminish under our new evaluation. Additional artifacts including interactive visualizations are provided at https://shizhouxing.github.io/effective-robustness.

Density of the reachable states can help understand the risk of safety-critical systems, especially in situations when worst-case reachability is too conservative. Recent work provides a data-driven approach to compute the density distribution of autonomous systems' forward reachable states online. In this paper, we study the use of such approach in combination with model predictive control for verifiable safe path planning under uncertainties. We first use the learned density distribution to compute the risk of collision online. If such risk exceeds the acceptable threshold, our method will plan for a new path around the previous trajectory, with the risk of collision below the threshold. Our method is well-suited to handle systems with uncertainties and complicated dynamics as our data-driven approach does not need an analytical form of the systems' dynamics and can estimate forward state density with an arbitrary initial distribution of uncertainties. We design two challenging scenarios (autonomous driving and hovercraft control) for safe motion planning in environments with obstacles under system uncertainties. We first show that our density estimation approach can reach a similar accuracy as the Monte-Carlo-based method while using only 0.01X training samples. By leveraging the estimated risk, our algorithm achieves the highest success rate in goal reaching when enforcing the safety rate above 0.99.

Devising indicative evaluation metrics for the image generation task remains an open problem. The most widely used metric for measuring the similarity between real and generated images has been the Fr\'echet Inception Distance (FID) score. Because it does not differentiate the fidelity and diversity aspects of the generated images, recent papers have introduced variants of precision and recall metrics to diagnose those properties separately. In this paper, we show that even the latest version of the precision and recall metrics are not reliable yet. For example, they fail to detect the match between two identical distributions, they are not robust against outliers, and the evaluation hyperparameters are selected arbitrarily. We propose density and coverage metrics that solve the above issues. We analytically and experimentally show that density and coverage provide more interpretable and reliable signals for practitioners than the existing metrics. Code: https://github.com/clovaai/generative-evaluation-prdc.

Current evaluations of LLM safety predominantly rely on severity-based taxonomies to assess the harmfulness of malicious queries. We argue that this formulation requires re-examination as it assumes uniform risk across all malicious queries, neglecting Execution Likelihood--the conditional probability of a threat being realized given the model's response. In this work, we introduce Expected Harm, a metric that weights the severity of a jailbreak by its execution likelihood, modeled as a function of execution cost. Through empirical analysis of state-of-the-art models, we reveal a systematic Inverse Risk Calibration: models disproportionately exhibit stronger refusal behaviors for low-likelihood (high-cost) threats while remaining vulnerable to high-likelihood (low-cost) queries. We demonstrate that this miscalibration creates a structural vulnerability: by exploiting this property, we increase the attack success rate of existing jailbreaks by up to 2times. Finally, we trace the root cause of this failure using linear probing, which reveals that while models encode severity in their latent space to drive refusal decisions, they possess no distinguishable internal representation of execution cost, making them "blind" to this critical dimension of risk.

Autonomous language-model agents increasingly rely on installable skills and tools to complete user tasks. Static skill auditing can expose capability surface before deployment, but it cannot determine whether a particular invocation is unsafe under the current user request and runtime context. We therefore study skill invocation auditing as a continuous-risk estimation problem: given a user request, candidate skill, and runtime context, predict a score that supports ranking and triage before a hard intervention is applied. We introduce STARS, which combines a static capability prior, a request-conditioned invocation risk model, and a calibrated risk-fusion policy. To evaluate this setting, we construct SIA-Bench, a benchmark of 3,000 invocation records with group-safe splits, lineage metadata, runtime context, canonical action labels, and derived continuous-risk targets. On a held-out split of indirect prompt injection attacks, calibrated fusion reaches 0.439 high-risk AUPRC, improving over 0.405 for the contextual scorer and 0.380 for the strongest static baseline, while the contextual scorer remains better calibrated with 0.289 expected calibration error. On the locked in-distribution test split, gains are smaller and static priors remain useful. The resulting claim is therefore narrower: request-conditioned auditing is most valuable as an invocation-time risk-scoring and triage layer rather than as a replacement for static screening. Code is available at https://github.com/123zgj123/STARS.

Graphical User Interface (GUI) grounding aims to translate natural language instructions into executable screen coordinates, enabling automated GUI interaction. Nevertheless, incorrect grounding can result in costly, hard-to-reverse actions (e.g., erroneous payment approvals), raising concerns about model reliability. In this paper, we introduce SafeGround, an uncertainty-aware framework for GUI grounding models that enables risk-aware predictions through calibrations before testing. SafeGround leverages a distribution-aware uncertainty quantification method to capture the spatial dispersion of stochastic samples from outputs of any given model. Then, through the calibration process, SafeGround derives a test-time decision threshold with statistically guaranteed false discovery rate (FDR) control. We apply SafeGround on multiple GUI grounding models for the challenging ScreenSpot-Pro benchmark. Experimental results show that our uncertainty measure consistently outperforms existing baselines in distinguishing correct from incorrect predictions, while the calibrated threshold reliably enables rigorous risk control and potentials of substantial system-level accuracy improvements. Across multiple GUI grounding models, SafeGround improves system-level accuracy by up to 5.38% percentage points over Gemini-only inference.

Diffusion large language models (dLLMs) theoretically permit token decoding in arbitrary order, a flexibility that could enable richer exploration of reasoning paths than autoregressive (AR) LLMs. In practice, however, random-order decoding often hurts generation quality. To mitigate this, low-confidence remasking improves single-sample quality (e.g., Pass@1) by prioritizing confident tokens, but it also suppresses exploration and limits multi-sample gains (e.g., Pass@k), creating a fundamental quality--exploration dilemma. In this paper, we provide a unified explanation of this dilemma. We show that low-confidence remasking improves a myopic proxy for quality while provably constraining the entropy of the induced sequence distribution. To overcome this limitation, we characterize the optimal distribution that explicitly balances quality and exploration, and develop a simple Independent Metropolis--Hastings sampler that approximately targets this distribution during decoding. Experiments across a range of reasoning benchmarks including MATH500, AIME24/25, HumanEval, and MBPP show that our approach yields better exploration-quality tradeoff than both random and low-confidence remasking.

Diffusion models achieve state-of-the-art generative performance but are fundamentally bottlenecked by their slow, iterative sampling process. While diffusion distillation techniques enable high-fidelity, few-step generation, traditional objectives often restrict the student's performance by anchoring it solely to the teacher. Recent approaches have attempted to break this ceiling by integrating Reinforcement Learning (RL), typically through a simple summation of distillation and RL objectives. In this work, we propose a novel paradigm by re-conceptualizing distribution matching as a reward, denoted as R_dm. This unified perspective bridges the algorithmic gap between Diffusion Matching Distillation (DMD) and RL, providing several primary benefits. (1) Enhanced Optimization Stability: We introduce Group Normalized Distribution Matching (GNDM), which adapts standard RL group normalization to stabilize R_dm estimation. By leveraging group-mean statistics, GNDM establishes a more robust and effective optimization direction. (2) Seamless Reward Integration: Our reward-centric formulation inherently supports adaptive weighting mechanisms, allowing for the fluid combination of DMD with external reward models. (3) Improved Sampling Efficiency: By aligning with RL principles, the framework readily incorporates Importance Sampling (IS), leading to a significant boost in sampling efficiency. Extensive experiments demonstrate that GNDM outperforms vanilla DMD, reducing the FID by 1.87. Furthermore, our multi-reward variant, GNDMR, surpasses existing baselines by striking an optimal balance between aesthetic quality and fidelity, achieving a peak HPS of 30.37 and a low FID-SD of 12.21. Ultimately, R_dm provides a flexible, stable, and efficient framework for real-time, high-fidelity synthesis. Codes are coming soon.

Deep neural networks (DNNs) are powerful machine learning models and have succeeded in various artificial intelligence tasks. Although various architectures and modules for the DNNs have been proposed, selecting and designing the appropriate network structure for a target problem is a challenging task. In this paper, we propose a method to simultaneously optimize the network structure and weight parameters during neural network training. We consider a probability distribution that generates network structures, and optimize the parameters of the distribution instead of directly optimizing the network structure. The proposed method can apply to the various network structure optimization problems under the same framework. We apply the proposed method to several structure optimization problems such as selection of layers, selection of unit types, and selection of connections using the MNIST, CIFAR-10, and CIFAR-100 datasets. The experimental results show that the proposed method can find the appropriate and competitive network structures.

The Beta kernel estimator offers a theoretically superior alternative to the Gaussian kernel for unit interval data, eliminating boundary bias without requiring reflection or transformation. However, its adoption remains limited by the lack of a reliable bandwidth selector; practitioners currently rely on iterative optimization methods that are computationally expensive and prone to instability. We derive the ``Beta Reference Rule,'' a fast, closed-form bandwidth selector based on the unweighted Asymptotic Mean Integrated Squared Error (AMISE) of a beta reference distribution. To address boundary integrability issues, we introduce a principled heuristic for U-shaped and J-shaped distributions. By employing a method-of-moments approximation, we reduce the bandwidth selection complexity from iterative optimization to O(1). Extensive Monte Carlo simulations demonstrate that our rule matches the accuracy of numerical optimization while delivering a speedup of over 35,000 times. Real-world validation on socioeconomic data shows that it avoids the ``vanishing boundary'' and ``shoulder'' artifacts common to Gaussian-based methods. We provide a comprehensive, open-source Python package to facilitate the immediate adoption of the Beta kernel as a drop-in replacement for standard density estimation tools.

Real-world machine learning deployments are characterized by mismatches between the source (training) and target (test) distributions that may cause performance drops. In this work, we investigate methods for predicting the target domain accuracy using only labeled source data and unlabeled target data. We propose Average Thresholded Confidence (ATC), a practical method that learns a threshold on the model's confidence, predicting accuracy as the fraction of unlabeled examples for which model confidence exceeds that threshold. ATC outperforms previous methods across several model architectures, types of distribution shifts (e.g., due to synthetic corruptions, dataset reproduction, or novel subpopulations), and datasets (Wilds, ImageNet, Breeds, CIFAR, and MNIST). In our experiments, ATC estimates target performance 2-4times more accurately than prior methods. We also explore the theoretical foundations of the problem, proving that, in general, identifying the accuracy is just as hard as identifying the optimal predictor and thus, the efficacy of any method rests upon (perhaps unstated) assumptions on the nature of the shift. Finally, analyzing our method on some toy distributions, we provide insights concerning when it works. Code is available at https://github.com/saurabhgarg1996/ATC_code/.

Guidance of generative models is typically achieved by modifying the probability flow vector field through the addition of a guidance field. In this paper, we instead propose the Source-Guided Flow Matching (SGFM) framework, which modifies the source distribution directly while keeping the pre-trained vector field intact. This reduces the guidance problem to a well-defined problem of sampling from the source distribution. We theoretically show that SGFM recovers the desired target distribution exactly. Furthermore, we provide bounds on the Wasserstein error for the generated distribution when using an approximate sampler of the source distribution and an approximate vector field. The key benefit of our approach is that it allows the user to flexibly choose the sampling method depending on their specific problem. To illustrate this, we systematically compare different sampling methods and discuss conditions for asymptotically exact guidance. Moreover, our framework integrates well with optimal flow matching models since the straight transport map generated by the vector field is preserved. Experimental results on synthetic 2D benchmarks, physics-informed generative tasks, and imaging inverse problems demonstrate the effectiveness and flexibility of the proposed framework.

We give the first efficient algorithm for learning halfspaces in the testable learning model recently defined by Rubinfeld and Vasilyan (2023). In this model, a learner certifies that the accuracy of its output hypothesis is near optimal whenever the training set passes an associated test, and training sets drawn from some target distribution -- e.g., the Gaussian -- must pass the test. This model is more challenging than distribution-specific agnostic or Massart noise models where the learner is allowed to fail arbitrarily if the distributional assumption does not hold. We consider the setting where the target distribution is Gaussian (or more generally any strongly log-concave distribution) in d dimensions and the noise model is either Massart or adversarial (agnostic). For Massart noise, our tester-learner runs in polynomial time and outputs a hypothesis with (information-theoretically optimal) error opt + epsilon for any strongly log-concave target distribution. For adversarial noise, our tester-learner obtains error O(opt) + epsilon in polynomial time when the target distribution is Gaussian; for strongly log-concave distributions, we obtain O(opt) + epsilon in quasipolynomial time. Prior work on testable learning ignores the labels in the training set and checks that the empirical moments of the covariates are close to the moments of the base distribution. Here we develop new tests of independent interest that make critical use of the labels and combine them with the moment-matching approach of Gollakota et al. (2023). This enables us to simulate a variant of the algorithm of Diakonikolas et al. (2020) for learning noisy halfspaces using nonconvex SGD but in the testable learning setting.

Deploying learned robot manipulation policies in industrial settings requires rigorous pre-deployment validation, yet exhaustive testing across high-dimensional parameter spaces is intractable. We present ROBOGATE, a deployment risk management framework that combines physics-based simulation with a two-stage adaptive sampling strategy to efficiently discover failure boundaries in the operational parameter space. Stage 1 employs Latin Hypercube Sampling (LHS) across an 8-dimensional parameter space to establish a coarse failure landscape from 20,000 uniformly distributed experiments. Stage 2 applies boundary-focused sampling that concentrates 10,000 additional experiments in the 30-70% success rate transition zone, enabling precise failure boundary mapping. Using NVIDIA Isaac Sim with Newton physics, we evaluate a scripted pick-and-place controller on two robot embodiments -- Franka Panda (7-DOF) and UR5e (6-DOF) -- across 30,000 total experiments. Our logistic regression risk model achieves an AUC of 0.780 on the combined dataset (vs. 0.754 for Stage 1 alone), identifies a closed-form failure boundary equation, and reveals four universal danger zones affecting both robot platforms. We further demonstrate the framework on VLA (Vision-Language-Action) model evaluation, where Octo-Small achieves 0.0% success rate on 68 adversarial scenarios versus 100% for the scripted baseline -- a 100-point gap that underscores the challenge of deploying foundation models in industrial settings. ROBOGATE is open-source and runs on a single GPU workstation.

Reliability is essential for ensuring efficiency in LLM training. However, many real-world reliability issues remain difficult to resolve, resulting in wasted resources and degraded model performance. Unfortunately, today's collective communication libraries operate as black boxes, hiding critical information needed for effective root cause analysis. We propose Mycroft, a lightweight distributed tracing and root cause analysis system designed to address previously hidden reliability issues in collective communication. Mycroft's key idea is to trace collective communication states and leverage internal control and data dependencies to resolve reliability problems in LLM training. Mycroft has been deployed at ByteDance for over six months to debug collective communication related issues at runtime. It detected anomalies within 15 seconds in 90% of cases and identified the root cause within 20 seconds in 60% of cases. We also conducted extensive fault injection experiments to demonstrate Mycroft's capability and efficiency.

Many recent reasoning gains in large language models can be explained as distribution sharpening: biasing generation toward high-likelihood trajectories already supported by the pretrained model, rather than modifying its weights. A natural formalization is the sequence-level power distribution π_α(ymid x)propto p_θ(ymid x)^α (α>1), which concentrates mass on whole sequences instead of adjusting token-level temperature. Prior work shows that Metropolis--Hastings (MH) sampling from this distribution recovers strong reasoning performance, but at order-of-magnitude inference slowdowns. We introduce Power-SMC, a training-free Sequential Monte Carlo scheme that targets the same objective while remaining close to standard decoding latency. Power-SMC advances a small particle set in parallel, corrects importance weights token-by-token, and resamples when necessary, all within a single GPU-friendly batched decode. We prove that temperature τ=1/α is the unique prefix-only proposal minimizing incremental weight variance, interpret residual instability via prefix-conditioned Rényi entropies, and introduce an exponent-bridging schedule that improves particle stability without altering the target. On MATH500, Power-SMC matches or exceeds MH power sampling while reducing latency from 16--28times to 1.4--3.3times over baseline decoding. The code is available at https://github.com/ArminAzizi98/Power-SMC.

We propose a new approach for generative modeling based on training a neural network to be idempotent. An idempotent operator is one that can be applied sequentially without changing the result beyond the initial application, namely f(f(z))=f(z). The proposed model f is trained to map a source distribution (e.g, Gaussian noise) to a target distribution (e.g. realistic images) using the following objectives: (1) Instances from the target distribution should map to themselves, namely f(x)=x. We define the target manifold as the set of all instances that f maps to themselves. (2) Instances that form the source distribution should map onto the defined target manifold. This is achieved by optimizing the idempotence term, f(f(z))=f(z) which encourages the range of f(z) to be on the target manifold. Under ideal assumptions such a process provably converges to the target distribution. This strategy results in a model capable of generating an output in one step, maintaining a consistent latent space, while also allowing sequential applications for refinement. Additionally, we find that by processing inputs from both target and source distributions, the model adeptly projects corrupted or modified data back to the target manifold. This work is a first step towards a ``global projector'' that enables projecting any input into a target data distribution.

LLM-judged benchmarks are increasingly used to evaluate complex model behaviors, yet their design introduces failure modes absent in conventional ground-truth based benchmarks. We argue that without tight objectives and verifiable constructions, benchmark rankings can produce high-confidence rankings that are in fact largely noise. We introduce two mechanisms to diagnose these issues. Schematic adherence quantifies how much of a judge's overall verdict is explained by the explicit evaluation schema, revealing unexplained variance when judges deviate from their own rubric. Psychometric validity aggregates internal consistency and discriminant validity signals to quantify irreducible uncertainty in any benchmarking run. Applying these tools to Arena-Hard Auto, we find severe schema incoherence and factor collapse across popular judges: for example, unexplained variance exceeding 90 percent for DeepSeek-R1-32B and factor correlations above 0.93 for most criteria. We also show that the ELO-style aggregation used by Arena-Hard Auto collapses and masks genuine ranking uncertainty. Our results highlight design failures that undermine validity and offer actionable principles for building better-scoped, reliability-aware LLM-judged benchmarks. We release our code at https://anonymous.4open.science/r/judgment-to-noise-947D/README.md

State density distribution, in contrast to worst-case reachability, can be leveraged for safety-related problems to better quantify the likelihood of the risk for potentially hazardous situations. In this work, we propose a data-driven method to compute the density distribution of reachable states for nonlinear and even black-box systems. Our semi-supervised approach learns system dynamics and the state density jointly from trajectory data, guided by the fact that the state density evolution follows the Liouville partial differential equation. With the help of neural network reachability tools, our approach can estimate the set of all possible future states as well as their density. Moreover, we could perform online safety verification with probability ranges for unsafe behaviors to occur. We use an extensive set of experiments to show that our learned solution can produce a much more accurate estimate on density distribution, and can quantify risks less conservatively and flexibly comparing with worst-case analysis.

In reinforcement learning and imitation learning, an object of central importance is the state distribution induced by the policy. It plays a crucial role in the policy gradient theorem, and references to it--along with the related state-action distribution--can be found all across the literature. Despite its importance, the state distribution is mostly discussed indirectly and theoretically, rather than being modeled explicitly. The reason being an absence of appropriate density estimation tools. In this work, we investigate applications of a normalizing flow-based model for the aforementioned distributions. In particular, we use a pair of flows coupled through the optimality point of the Donsker-Varadhan representation of the Kullback-Leibler (KL) divergence, for distribution matching based imitation learning. Our algorithm, Coupled Flow Imitation Learning (CFIL), achieves state-of-the-art performance on benchmark tasks with a single expert trajectory and extends naturally to a variety of other settings, including the subsampled and state-only regimes.

Although AI systems have been applied in various fields and achieved impressive performance, their safety and reliability are still a big concern. This is especially important for safety-critical tasks. One shared characteristic of these critical tasks is their risk sensitivity, where small mistakes can cause big consequences and even endanger life. There are several factors that could be guidelines for the successful deployment of AI systems in sensitive tasks: (i) failure detection and out-of-distribution (OOD) detection; (ii) overfitting identification; (iii) uncertainty quantification for predictions; (iv) robustness to data perturbations. These factors are also challenges of current AI systems, which are major blocks for building safe and reliable AI. Specifically, the current AI algorithms are unable to identify common causes for failure detection. Furthermore, additional techniques are required to quantify the quality of predictions. All these contribute to inaccurate uncertainty quantification, which lowers trust in predictions. Hence obtaining accurate model uncertainty quantification and its further improvement are challenging. To address these issues, many techniques have been proposed, such as regularization methods and learning strategies. As vision and language are the most typical data type and have many open source benchmark datasets, this thesis will focus on vision-language data processing for tasks like classification, image captioning, and vision question answering. In this thesis, we aim to build a safeguard by further developing current techniques to ensure the accurate model uncertainty for safety-critical tasks.

Truly reliable AI requires more than simply scaling up knowledge; it demands the ability to know what it knows and when it does not. Yet recent research shows that even the best LLMs misjudge their own competence in more than one in five cases, making any response born of such internal uncertainty impossible to fully trust. Inspired by self-improvement reinforcement learning techniques that require minimal data, we present a simple but powerful framework KnowRL that strengthens a model's internal understanding of its own feasibility boundaries, enabling safer and more responsible behaviour. Our framework combines two components: (i) introspection, where the model generates and classifies tasks it judges feasible or infeasible, and (ii) consensus-based rewarding, where stability of self-knowledge assessment is reinforced through internal agreement. By using internally generated data, this design strengthens consistency in self-knowledge and entirely avoids costly external supervision. In experiments on LLaMA-3.1-8B and Qwen-2.5-7B, KnowRL steadily improved self-knowledge, validated by both intrinsic self-consistency and extrinsic benchmarking. With nothing more than a small seed set and no external supervision, our method drove gains as high as 28% in accuracy and 12% in F1, outperforming baselines in just a few iterations. Our framework essentially unlocks the untapped capacity of LLMs to self-improve their knowledge awareness, opening the door to reliable, more accountable AI and safer deployment in critical applications. Owing to its simplicity and independence from external effort, we encourage applying this reliability-enhancing process to all future models.

Deep neural networks have demonstrated remarkable performance across numerous learning tasks but often suffer from miscalibration, resulting in unreliable probability outputs. This has inspired many recent works on mitigating miscalibration, particularly through post-hoc recalibration methods that aim to obtain calibrated probabilities without sacrificing the classification performance of pre-trained models. In this study, we summarize and categorize previous works into three general strategies: intuitively designed methods, binning-based methods, and methods based on formulations of ideal calibration. Through theoretical and practical analysis, we highlight ten common limitations in previous approaches. To address these limitations, we propose a probabilistic learning framework for calibration called h-calibration, which theoretically constructs an equivalent learning formulation for canonical calibration with boundedness. On this basis, we design a simple yet effective post-hoc calibration algorithm. Our method not only overcomes the ten identified limitations but also achieves markedly better performance than traditional methods, as validated by extensive experiments. We further analyze, both theoretically and experimentally, the relationship and advantages of our learning objective compared to traditional proper scoring rule. In summary, our probabilistic framework derives an approximately equivalent differentiable objective for learning error-bounded calibrated probabilities, elucidating the correspondence and convergence properties of computational statistics with respect to theoretical bounds in canonical calibration. The theoretical effectiveness is verified on standard post-hoc calibration benchmarks by achieving state-of-the-art performance. This research offers valuable reference for learning reliable likelihood in related fields.

Targeted data selection has emerged as a crucial paradigm for efficient instruction tuning, aiming to identify a small yet influential subset of training examples for a specific target task. In practice, influence is often measured through the effect of an example on parameter updates. To make selection scalable, many approaches leverage optimizer statistics (e.g., Adam states) as an axis-aligned surrogate for update geometry (i.e., diagonal precondition), implicitly treating parameters as coordinate-wise independent. We show that this assumption breaks down in parameter-efficient fine-tuning (PEFT) methods such as LoRA. In this setting, the induced optimization geometry exhibits strong cross-parameter coupling with non-trivial off-diagonal interactions, while the task-relevant update directions are confined to a low-dimensional subspace. Motivated by this mismatch, we propose GIST (Gradient Isometric Subspace Transformation), a simple yet principled alternative that replaces axis-aligned scaling with robust subspace alignment. GIST recovers a task-specific subspace from validation gradients via spectral filtering (SVD), projects training gradients into this coupled subspace, and scores examples by their alignment with target directions.Extensive experiments have demonstrated that GIST matches or outperforms the state-of-the-art baseline with only 0.29% of the storage and 25% of the computational time under the same selection budget.

Large Language Models (LLMs) are widely used as automated judges, where practical value depends on both accuracy and trustworthy, risk-aware judgments. Existing approaches predominantly focus on accuracy, overlooking the necessity of well-calibrated confidence, which is vital for adaptive and reliable evaluation pipelines. In this work, we advocate a shift from accuracy-centric evaluation to confidence-driven, risk-aware LLM-as-a-Judge systems, emphasizing the necessity of well-calibrated confidence for trustworthy and adaptive evaluation. We systematically identify the Overconfidence Phenomenon in current LLM-as-a-Judges, where predicted confidence significantly overstates actual correctness, undermining reliability in practical deployment. To quantify this phenomenon, we introduce TH-Score, a novel metric measuring confidence-accuracy alignment. Furthermore, we propose LLM-as-a-Fuser, an ensemble framework that transforms LLMs into reliable, risk-aware evaluators. Extensive experiments demonstrate that our approach substantially improves calibration and enables adaptive, confidence-driven evaluation pipelines, achieving superior reliability and accuracy compared to existing baselines.

Accurate uncertainty estimates are essential for deploying deep object detectors in safety-critical systems. The development and evaluation of probabilistic object detectors have been hindered by shortcomings in existing performance measures, which tend to involve arbitrary thresholds or limit the detector's choice of distributions. In this work, we propose to view object detection as a set prediction task where detectors predict the distribution over the set of objects. Using the negative log-likelihood for random finite sets, we present a proper scoring rule for evaluating and training probabilistic object detectors. The proposed method can be applied to existing probabilistic detectors, is free from thresholds, and enables fair comparison between architectures. Three different types of detectors are evaluated on the COCO dataset. Our results indicate that the training of existing detectors is optimized toward non-probabilistic metrics. We hope to encourage the development of new object detectors that can accurately estimate their own uncertainty. Code available at https://github.com/georghess/pmb-nll.

We study reliability in autonomous language-model agents that translate user mandates into validated tool actions under real capital. The setting is DX Terminal Pro, a 21-day deployment in which 3,505 user-funded agents traded real ETH in a bounded onchain market. Users configured vaults through structured controls and natural-language strategies, but only agents could choose normal buy/sell trades. The system produced 7.5M agent invocations, roughly 300K onchain actions, about $20M in volume, more than 5,000 ETH deployed, roughly 70B inference tokens, and 99.9% settlement success for policy-valid submitted transactions. Long-running agents accumulated thousands of sequential decisions, including 6,000+ prompt-state-action cycles for continuously active agents, yielding a large-scale trace from user mandate to rendered prompt, reasoning, validation, portfolio state, and settlement. Reliability did not come from the base model alone; it emerged from the operating layer around the model: prompt compilation, typed controls, policy validation, execution guards, memory design, and trace-level observability. Pre-launch testing exposed failures that text-only benchmarks rarely measure, including fabricated trading rules, fee paralysis, numeric anchoring, cadence trading, and misread tokenomics. Targeted harness changes reduced fabricated sell rules from 57% to 3%, reduced fee-led observations from 32.5% to below 10%, and increased capital deployment from 42.9% to 78.0% in an affected test population. We show that capital-managing agents should be evaluated across the full path from user mandate to prompt, validated action, and settlement.

Applying diffusion models in reinforcement learning for long-term planning has gained much attention recently. Several diffusion-based methods have successfully leveraged the modeling capabilities of diffusion for arbitrary distributions. These methods generate subsequent trajectories for planning and have demonstrated significant improvement. However, these methods are limited by their plain base distributions and their overlooking of the diversity of samples, in which different states have different returns. They simply leverage diffusion to learn the distribution of offline dataset, generate the trajectories whose states share the same distribution with the offline dataset. As a result, the probability of these models reaching the high-return states is largely dependent on the dataset distribution. Even equipped with the guidance model, the performance is still suppressed. To address these limitations, in this paper, we propose a novel method called CDiffuser, which devises a return contrast mechanism to pull the states in generated trajectories towards high-return states while pushing them away from low-return states to improve the base distribution. Experiments on 14 commonly used D4RL benchmarks demonstrate the effectiveness of our proposed method.

Dataset distillation enables efficient training by distilling the information of large-scale datasets into significantly smaller synthetic datasets. Diffusion based paradigms have emerged in recent years, offering novel perspectives for dataset distillation. However, they typically necessitate additional fine-tuning stages, and effective guidance mechanisms remain underexplored. To address these limitations, we rethink diffusion based dataset distillation and propose a Dual Matching Guided Diffusion (DMGD) framework, centered on efficient training-free guidance. We first establish Semantic Matching via conditional likelihood optimization, eliminating the need for auxiliary classifiers. Furthermore, we propose a dynamic guidance mechanism that enhances the diversity of synthetic data while maintaining semantic alignment. Simultaneously, we introduce an optimal transport (OT) based Distribution Matching approach to further align with the target distribution structure. To ensure efficiency, we develop two enhanced strategies for diffusion based framework: Distribution Approximate Matching and Greedy Progressive Matching. These strategies enable effective distribution matching guidance with minimal computational overhead. Experimental results on ImageNet-Woof, ImageNet-Nette, and ImageNet-1K demonstrate that our training-free approach achieves significant improvements, outperforming state-of-the-art (SOTA) methods requiring additional fine-tuning by average accuracy gains of 2.1%, 5.4%, and 2.4%, respectively.

Standard continuous-time generative models rely on monolithic architectures that must navigate vastly different signal regimes, from isotropic noise to intricate data distributions. While scaling model capacity improves performance, deploying a massive network uniformly across the entire generative timeline is inherently inefficient. In this work, we propose Complexity-Balanced Splitting (CBS), a principled framework for temporal capacity allocation that distributes the generative workload across multiple specialized sub-networks. Grounded in function approximation theory and de Boor's equidistribution principle, CBS partitions the diffusion timeline into segments of equal approximation burden, allocating more representational capacity to regions where the generative dynamics are more difficult to model. To estimate this local complexity, we introduce two complementary and tractable monitor functions: a spatial measure based on the flow's Dirichlet energy, and a geometric measure based on the acceleration of the sampling trajectories. Using a lightweight auxiliary model to estimate these complexity profiles, our approach eliminates the need for heuristic temporal splits or computationally expensive search procedures. Extensive evaluation across multiple architectures (SiT, JiT, and UNet) and datasets demonstrates that CBS consistently improves synthesis quality without increasing per-step inference cost. In particular, CBS improves FID by ~35% on SiT-XL with CFG relative to naive temporal partitioning. Project page is available at https://noamissachar.github.io/CBS/.