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openadmet/cyp-challenge-train-test

Viewer • Updated 14 days ago • 35.5k • 354 • 5

jablonkagroup/chempile-code

Viewer • Updated Aug 13, 2025 • 2.27M • 450 • 5

SandboxAQ/aqcat25-dataset

Viewer • Updated Oct 30, 2025 • 11.1M • 90 • 38

zihaojing/MuMo-Finetuning

Viewer • Updated Oct 29, 2025 • 420k • 429

Kai-Zhu-2001/SelfTICA

Updated Jun 12 • 313

entropy4energy/S4E-MatForge

Updated Dec 10, 2025 • 28

yunhengzounvidia/geomconf-rlvr

Viewer • Updated Feb 2 • 10k • 14

SZU-ADDG/ZINC-Curated

Viewer • Updated Feb 22 • 553M • 532 • 2

openadmet/pxr-challenge-train-test

Viewer • Updated 14 days ago • 29.8k • 819 • 17

SandboxAQ/aqvolt26-dataset-subset

Viewer • Updated Apr 7 • 457 • 34

introvoyz041/ZINC-Curated

Viewer • Updated Mar 25 • 553M • 622

introvoyz041/pxr-challenge-train-test

Viewer • Updated Apr 1 • 28.6k • 49

Zhenghang04/DeepSeek_DrugSmiles

Preview • Updated May 21 • 31 • 3

microsoft/msr-acc-tae25

Viewer • Updated Apr 24 • 72.6k • 187 • 7

Kaipengm2/CrystalX-dataset

Updated Apr 25 • 50

anisiraj/comp-chem-quantum-chem

Viewer • Updated May 31 • 6.25k • 29

Anny0316/SelfTICA

Updated Jun 20 • 12

JawLeighy/GoldDIGR

Preview • Updated Jun 28 • 24

JawLeighy/GoldDIGR-calculation-intermediates

Preview • Updated Jul 6 • 554

Monty28/DFTArtifactBench

Updated 4 days ago • 11

chembricks/WB96MV-ORGANIC

Updated 3 days ago • 28