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isayevlab
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protonator-models

protonator
chemistry
cheminformatics
pka
logp
logs
solubility
tmelt
melting-point
dmpnn
molecular-property-prediction
Model card Files
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protonator-models

Commit History

pka_mpnn: retrain with bifunctional amine+carboxyl augmentation (fixes amino-acid pKa swap)
0526d78
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isayev commited on

Retrain pka_mpnn on combined experimental pKa (pKaHub + Enamine), random-split ensemble
97b404c
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Document tmelt_mpnn (melting-temperature) model + benchmarks
f1cb26c
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Add tmelt_mpnn: 10-model descriptor-infused D-MPNN melting-temperature ensemble
c3803d0
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Upload README.md with huggingface_hub
dabb048
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Upload solvation_mpnn/config.json with huggingface_hub
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ee2dbdd
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docs: drop CheMeleon mention from logp model card
0041629
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docs: cohesive model card with final pKa benchmarks
15a1dbe
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Upload README.md with huggingface_hub
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Upload pka_mpnn/config.json with huggingface_hub
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Upload README.md with huggingface_hub
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Upload logs_mpnn/config.json with huggingface_hub
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Upload logp_mpnn/config.json with huggingface_hub
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Upload logp_mpnn/fold_4.pt with huggingface_hub
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5f2886d
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ab86750
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initial commit
10f9390
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