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Datasets

15
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Active filters: computational-chemistry

SandboxAQ/aqcat25-dataset

Viewer • Updated Oct 30, 2025 • 11.1M • 140 • 37

openadmet/pxr-challenge-train-test

Viewer • Updated 7 days ago • 29.5k • 2.74k • 15

jablonkagroup/chempile-code

Viewer • Updated Aug 13, 2025 • 2.27M • 444 • 5

zihaojing/MuMo-Finetuning

Viewer • Updated Oct 29, 2025 • 420k • 455

Kai-Zhu-2001/SelfTICA

Updated 3 days ago • 2.81k

entropy4energy/S4E-MatForge

Updated Dec 10, 2025 • 50

yunhengzounvidia/geomconf-rlvr

Viewer • Updated Feb 2 • 10k • 27

SZU-ADDG/ZINC-Curated

Viewer • Updated Feb 22 • 553M • 2.32k • 2

SandboxAQ/aqvolt26-dataset-subset

Viewer • Updated Apr 7 • 457 • 42

introvoyz041/ZINC-Curated

Viewer • Updated Mar 25 • 553M • 690

introvoyz041/pxr-challenge-train-test

Viewer • Updated Apr 1 • 28.6k • 56

Zhenghang04/DeepSeek_DrugSmiles

Updated 13 days ago • 193 • 3

microsoft/msr-acc-tae25

Viewer • Updated Apr 24 • 72.6k • 387 • 5

Kaipengm2/CrystalX-dataset

Updated Apr 25 • 101

anisiraj/comp-chem-quantum-chem

Viewer • Updated 3 days ago • 6.25k • 110
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