maltefranke
/

morph

molecular-generation

scaffold-decoration

structure-based-drug-design

Model card Files Files and versions

6.37 GB

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History: 16 commits

maltefranke's picture

Add evaluated crossdocked-scaffold checkpoint and metrics; simplify GEOM scaffold name

320d7f0 verified about 9 hours ago

chembl3d
Place training config bundles alongside each model and simplify documentation 11 days ago
crossdocked
Add evaluated crossdocked-scaffold checkpoint and metrics; simplify GEOM scaffold name about 9 hours ago
geom
Add evaluated crossdocked-scaffold checkpoint and metrics; simplify GEOM scaffold name about 9 hours ago
qm9
Discover QM9 and GEOM epoch 100; order model tables QM9, GEOM-Drugs, ChEMBL 11 days ago
reproduction
Discover QM9 and GEOM epoch 100; order model tables QM9, GEOM-Drugs, ChEMBL 11 days ago
.gitattributes

1.52 kB
initial commit 13 days ago
CITATION.cff

962 Bytes
Document pinned inference and reproducible training recipes; add paper citation 11 days ago
README.md

19.7 kB
Add evaluated crossdocked-scaffold checkpoint and metrics; simplify GEOM scaffold name about 9 hours ago
catalog.json

1.3 kB
Discover QM9 and GEOM epoch 100; order model tables QM9, GEOM-Drugs, ChEMBL 11 days ago
manifest.json

49.2 kB
Add ChEMBL3D explicit-H epochs 200/300/400 and implicit-H epochs 100/200/300 with inference bundles 13 days ago
sample.py

4.89 kB
Add ChEMBL3D explicit-H epochs 200/300/400 and implicit-H epochs 100/200/300 with inference bundles 13 days ago