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hheiden/PubChem-124M-SMILES-SELFIES-InChI-IUPAC

Viewer • Updated Jan 13 • 123M • 361 • 6

zpn/zinc20

Preview • Updated Jan 6, 2023 • 418 • 15

alxfgh/PubChem10M_SELFIES

Viewer • Updated May 6, 2023 • 10M • 73 • 1

alxfgh/PubChem10M_SELFIES_Tokenized

Viewer • Updated Apr 30, 2023 • 4.99M • 19 • 2

datamol-io/safe-gpt

Viewer • Updated Jan 12 • 1.17B • 1.42k • 3

pvrancx/tyk2_fep

Viewer • Updated Dec 30, 2023 • 10k • 4

Derify/augmented_canonical_pubchem_13m

Viewer • Updated Sep 9, 2025 • 13.3M • 36

Derify/augmented_canonical_druglike_QED_43m

Viewer • Updated Sep 9, 2025 • 42.8M • 23

Derify/safe_druglike_QED_33m

Viewer • Updated Feb 24, 2025 • 33.6M • 79

Derify/safe_pubchem_10m

Viewer • Updated Feb 24, 2025 • 10.2M • 33

karina-zadorozhny/ATOMICA

Viewer • Updated Apr 28, 2025 • 343k • 9

jablonkagroup/chempile-mlift

Viewer • Updated Jul 27, 2025 • 51.5M • 1.75k • 13

ChemFM/MolLangBench

Viewer • Updated 14 days ago • 34.6k • 283 • 2

jablonkagroup/chempile-lift

Viewer • Updated Jan 12 • 176M • 1.56k • 7

Derify/pubchem_10m_genmol_similarity

Viewer • Updated Sep 9, 2025 • 21M • 58

futurehouse/ether0-benchmark

Viewer • Updated Jun 24, 2025 • 325 • 359 • 17

Derify/druglike

Viewer • Updated Sep 9, 2025 • 72M • 74

molport/In-stock-Database

Viewer • Updated 18 days ago • 5.92M • 93

molport/In-stock-Building-Block-Database

Viewer • Updated 18 days ago • 868k • 43 • 1

molport/In-stock-Screening-Compound-Database

Viewer • Updated 18 days ago • 5.31M • 153 • 1

Derify/msr-acc-tae25-regression

Viewer • Updated Sep 1, 2025 • 76.4k • 15

Derify/augmented_canonical_druglike_QED_Pfizer_15m

Viewer • Updated Sep 9, 2025 • 15.4M • 56

molport/Drug-like-Compound-Library

Viewer • Updated Sep 8, 2025 • 2.14M • 7

Derify/antimalarial-classification

Viewer • Updated Sep 26, 2025 • 4.79k • 23

Derify/cocrystal-classification

Viewer • Updated Sep 26, 2025 • 1.48k • 24

Derify/covid-19-classification

Viewer • Updated Sep 26, 2025 • 2.6k • 5

gbyuvd/chemq3-molsim-sft-smiles

Viewer • Updated Oct 23, 2025 • 777k • 16

summykai/chemistry-sft-ultra

Viewer • Updated Dec 18, 2025 • 1.37M • 17

jeffdekerj/bms-images-shards

Updated Nov 13, 2025 • 34

jeffdekerj/bms-images-shards-256

Updated Nov 14, 2025 • 26