Datasets:

liuganghuggingface
/

demodiff_downstream

Tasks:

Graph Machine Learning

Modalities:

Formats:

Languages:

Size:

ArXiv:

Tags:

molecular-design

in-context-learning

Libraries:

Dataset card Data Studio Files Files and versions

demodiff_downstream / polymer_CO2_CH4 /medium.csv

liuganghuggingface's picture

liuganghuggingface

Upload polymer_CO2_CH4/medium.csv

8900e04 verified 3 months ago

history blame contribute delete

948 Bytes

	smiles,score
	c1ccc(C(c2ccc(-c3nc4cc(C(c5ccc6oc()nc6c5)(C(F)(F)F)C(F)(F)F)ccc4o3)cc2)(C(F)(F)F)C(F)(F)F)cc1,0.7314433862075307
	OC(=O)Oc1ccc2c(c1)C1(CC2(C)C)CC(C)(C)C2C=CC()=CC21,0.6838165473005009
	c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)CCC5(C)c4cc5c(cc43)C(=O)N()C5=O)c3ccccc23)c2ccccc12,0.6170734098961714
	Oc1cc2c(cc1O)C1(c3ccccc3-2)c2ccccc2-c2cc3c(cc21)Oc1c(C#N)c()c()c(C#N)c1O3,0.6145545049859467
	Oc1cc2c(cc1O)C1(c3cc(C)ccc3-2)c2cc(C)ccc2-c2cc3c(cc21)Oc1c(C#N)c()c()c(C#N)c1O3,0.602662729670395
	Oc1cc2c(cc1O)C1(c3cc(C)c(C)cc3-2)c2cc(C)c(C)cc2-c2cc3c(cc21)Oc1c(C#N)c()c()c(C#N)c1O3,0.5838665990375116
	Oc1cc2c(cc1O)C1(CC2(C)C)CC(C)(C)c2cc3c(cc21)Oc1c(C#N)c()c()c(C#N)c1O3,0.5798160051852259
	Oc1cc2c(cc1O)C1(c3ccccc3-c3cc4c(cc31)Oc1c(C#N)c()c()c(C#N)c1O4)c1cc(C)c(C)cc1-2,0.5713447127722835
	c1c(C)cc(-c2cc(C)c(N3C(=O)c4cc5c(cc4C3=O)C3(C)c4ccccc4C5(C)c4cc5c(cc43)C(=O)N()C5=O)c3ccccc23)c2ccccc12,0.5379611370460227