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openadmet/cyp-challenge-train-test
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15 days ago
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35.5k
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505
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5
chembricks/WB96MV-ORGANIC
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28
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jablonkagroup/chempile-code
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Aug 13, 2025
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2.27M
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447
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5
SandboxAQ/aqcat25-dataset
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Oct 30, 2025
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11.1M
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87
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38
zihaojing/MuMo-Finetuning
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Oct 29, 2025
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420k
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367
Kai-Zhu-2001/SelfTICA
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Jun 12
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entropy4energy/S4E-MatForge
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Dec 10, 2025
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yunhengzounvidia/geomconf-rlvr
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Feb 2
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10k
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14
SZU-ADDG/ZINC-Curated
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Feb 22
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553M
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526
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openadmet/pxr-challenge-train-test
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15 days ago
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29.8k
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822
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17
SandboxAQ/aqvolt26-dataset-subset
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Apr 7
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457
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35
introvoyz041/ZINC-Curated
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Mar 25
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553M
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595
introvoyz041/pxr-challenge-train-test
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Apr 1
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28.6k
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50
Zhenghang04/DeepSeek_DrugSmiles
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May 21
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30
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3
microsoft/msr-acc-tae25
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Apr 24
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72.6k
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178
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7
Kaipengm2/CrystalX-dataset
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anisiraj/comp-chem-quantum-chem
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May 31
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6.25k
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35
Anny0316/SelfTICA
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Jun 20
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11
JawLeighy/GoldDIGR
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Jun 28
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JawLeighy/GoldDIGR-calculation-intermediates
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Jul 6
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551
Monty28/DFTArtifactBench
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5 days ago
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11