maltefranke
/

morph

molecular-generation

atom-count-conditioning

molecular-property-conditioning

scaffold-decoration

structure-based-drug-design

Model card Files Files and versions

7.91 GB

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History: 24 commits

maltefranke's picture

Document verified GPU playground, trajectory playback and GEOM unconditional default

4358082 verified 4 days ago

chembl3d
Place training config bundles alongside each model and simplify documentation 26 days ago
crossdocked
Add evaluated crossdocked-scaffold checkpoint and metrics; simplify GEOM scaffold name 15 days ago
geom
Release GEOM and QM9 logP models with verified 30k-sample evaluations 4 days ago
qm9
Release GEOM and QM9 logP models with verified 30k-sample evaluations (part 2) 4 days ago
reproduction
Discover QM9 and GEOM epoch 100; order model tables QM9, GEOM-Drugs, ChEMBL 25 days ago
.gitattributes

1.98 kB
Release GEOM and QM9 logP models with verified 30k-sample evaluations 4 days ago
CITATION.cff

962 Bytes
Document pinned inference and reproducible training recipes; add paper citation 26 days ago
README.md

26.4 kB
Document verified GPU playground, trajectory playback and GEOM unconditional default 4 days ago
catalog.json

1.3 kB
Discover QM9 and GEOM epoch 100; order model tables QM9, GEOM-Drugs, ChEMBL 25 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 27 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 27 days ago