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isayevlab
/
protonator-models
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Isayev Lab at CMU
3
protonator
chemistry
cheminformatics
pka
logp
logs
solubility
tmelt
melting-point
dmpnn
molecular-property-prediction
License:
mit
Model card
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main
protonator-models
1.25 GB
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1 contributor
History:
35 commits
isayev
pka_mpnn: retrain with bifunctional amine+carboxyl augmentation (fixes amino-acid pKa swap)
0526d78
verified
25 days ago
logp_mpnn
Upload logp_mpnn/config.json with huggingface_hub
2 months ago
logs_mpnn
Upload logs_mpnn/config.json with huggingface_hub
2 months ago
pka_mpnn
pka_mpnn: retrain with bifunctional amine+carboxyl augmentation (fixes amino-acid pKa swap)
25 days ago
solvation_mpnn
Upload solvation_mpnn/config.json with huggingface_hub
about 2 months ago
tmelt_mpnn
Add tmelt_mpnn: 10-model descriptor-infused D-MPNN melting-temperature ensemble
about 1 month ago
.gitattributes
Safe
1.52 kB
initial commit
8 months ago
README.md
Safe
7.5 kB
Document tmelt_mpnn (melting-temperature) model + benchmarks
about 1 month ago
