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meaw0415/NMRGym
Updated
6 days ago
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40
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5
tahoebio/Tahoe-x1-embeddings
Viewer
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Updated
Dec 3, 2025
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95.6M
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1.18k
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6
MolDeTox/MolDeTox
Viewer
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Updated
21 days ago
•
212k
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604
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13
datamol-io/safe-gpt
Viewer
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Updated
Jan 12
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1.17B
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2.48k
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4
tlemenestrel/Smiles2Dock
Viewer
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Updated
Aug 21, 2025
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17.9M
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112
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1
gbyuvd/coconut-chembl34-selfies-mlm
Viewer
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Updated
Sep 6, 2025
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270k
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35
gbyuvd/coconut-chembl34-mol-sim
Viewer
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Updated
Sep 6, 2025
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1.17M
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51
gbyuvd/chembl34-hs221-drugtarget
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Updated
Sep 6, 2025
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221k
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16
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1
liuganghuggingface/Llamole-MolQA
Viewer
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Updated
Oct 10, 2024
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128k
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86
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1
Metanova/SAVI-2020
Updated
Sep 23, 2025
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1.26k
•
2
vmsavla/ro4_vs_d2
Viewer
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Updated
Apr 23, 2025
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15.5M
•
24
jablonkagroup/chempile-mlift
Viewer
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Updated
Jul 27, 2025
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51.5M
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8.36k
•
14
jablonkagroup/chempile-lift
Viewer
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Updated
Jan 12
•
176M
•
1.71k
•
7
oxai4science/sagan-mc
Viewer
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Updated
May 27, 2025
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423k
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96
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6
photonmz/pdbbindpp-2020
Updated
May 26, 2025
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75
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1
HydroSophyTech/ToxiMol-benchmark
Viewer
•
Updated
24 days ago
•
660
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333
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2
Derify/pubchem_10m_genmol_similarity
Viewer
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Updated
Sep 9, 2025
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21M
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84
FuhaiLiAiLab/BioMedGraphica
Viewer
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Updated
Mar 27
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835k
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285
summykai/chem-rlvr-TEST
Viewer
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Updated
Jul 30, 2025
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7k
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68
summykai/chem-rlvr-TEST-2
Viewer
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Updated
Jul 31, 2025
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10.4k
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42
summykai/chem-rlvr-TEST-3
Viewer
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Updated
Jul 31, 2025
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16.7k
•
65
summykai/chem-rlvr-TEST-4
Viewer
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Updated
Jul 31, 2025
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16.7k
•
55
gomesgroup/iron-mind-data
Updated
Apr 3
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62
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1
summykai/chem-rlvr-TEST-5
Viewer
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Updated
Aug 9, 2025
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16.7k
•
56
molport/In-stock-Screening-Compound-Database
Viewer
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Updated
28 days ago
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5.4M
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49
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1
eve-bio/drug-target-activity
Viewer
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Updated
27 days ago
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583k
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121
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38
Y-Tarl/BioGraphFusion
Viewer
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Updated
Sep 22, 2025
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156k
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17
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1
hugging-science/awesome-food-allergy-datasets
Viewer
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Updated
Oct 15, 2025
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72
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58
•
6
gbyuvd/chemq3-molsim-sft-smiles
Viewer
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Updated
Oct 23, 2025
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777k
•
55
liuganghuggingface/demodiff_downstream
Viewer
•
Updated
Oct 15, 2025
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12.4k
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174
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