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Active filters: computational-chemistry

jablonkagroup/chempile-code

Viewer • Updated Aug 13, 2025 • 2.27M • 654 • 5

SandboxAQ/aqcat25-dataset

Viewer • Updated Oct 30, 2025 • 11.1M • 166 • 38

zihaojing/MuMo-Finetuning

Viewer • Updated Oct 29, 2025 • 420k • 516

Kai-Zhu-2001/SelfTICA

Updated Jun 12 • 385

entropy4energy/S4E-MatForge

Updated Dec 10, 2025 • 17

yunhengzounvidia/geomconf-rlvr

Viewer • Updated Feb 2 • 10k • 11

SZU-ADDG/ZINC-Curated

Viewer • Updated Feb 22 • 553M • 597 • 2

openadmet/pxr-challenge-train-test

Viewer • Updated 2 days ago • 29.8k • 712 • 17

SandboxAQ/aqvolt26-dataset-subset

Viewer • Updated Apr 7 • 457 • 34

introvoyz041/ZINC-Curated

Viewer • Updated Mar 25 • 553M • 347

introvoyz041/pxr-challenge-train-test

Viewer • Updated Apr 1 • 28.6k • 35

Zhenghang04/DeepSeek_DrugSmiles

Preview • Updated May 21 • 15 • 3

microsoft/msr-acc-tae25

Viewer • Updated Apr 24 • 72.6k • 241 • 7

Kaipengm2/CrystalX-dataset

Updated Apr 25 • 21

anisiraj/comp-chem-quantum-chem

Viewer • Updated May 31 • 6.25k • 69

Anny0316/SelfTICA

Updated Jun 20 • 24

JawLeighy/GoldDIGR

Preview • Updated Jun 28 • 14

JawLeighy/GoldDIGR-calculation-intermediates

Preview • Updated Jul 6 • 1.04k

lfy-hg/ResearchChemBench-software-cache

Updated 2 days ago • 23