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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

  1. pka_mpnn: retrain with bifunctional amine+carboxyl augmentation (fixes amino-acid pKa swap)

    isayev
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    0526d78

  1. Retrain pka_mpnn on combined experimental pKa (pKaHub + Enamine), random-split ensemble

    isayev
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    97b404c

  1. Document tmelt_mpnn (melting-temperature) model + benchmarks

    isayev
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    f1cb26c

  2. Add tmelt_mpnn: 10-model descriptor-infused D-MPNN melting-temperature ensemble

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    c3803d0

  1. Upload README.md with huggingface_hub

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  2. Upload solvation_mpnn/config.json with huggingface_hub

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  3. Upload solvation_mpnn/ensemble_fold_4.pt with huggingface_hub

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  7. Upload solvation_mpnn/ensemble_fold_0.pt with huggingface_hub

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  8. docs: drop CheMeleon mention from logp model card

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    0041629

  9. docs: cohesive model card with final pKa benchmarks

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  10. Upload README.md with huggingface_hub

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  11. Upload pka_mpnn/config.json with huggingface_hub

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  12. Upload pka_mpnn/fold_4.pt with huggingface_hub

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  16. Upload pka_mpnn/fold_0.pt with huggingface_hub

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  1. Upload README.md with huggingface_hub

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  2. Upload README.md with huggingface_hub

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  3. Upload logs_mpnn/config.json with huggingface_hub

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  4. Upload logs_mpnn/fold_4.pt with huggingface_hub

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  5. Upload logs_mpnn/fold_3.pt with huggingface_hub

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  6. Upload logs_mpnn/fold_2.pt with huggingface_hub

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  7. Upload logs_mpnn/fold_1.pt with huggingface_hub

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  8. Upload logs_mpnn/fold_0.pt with huggingface_hub

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  9. Upload logp_mpnn/config.json with huggingface_hub

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  10. Upload logp_mpnn/fold_4.pt with huggingface_hub

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  11. Upload logp_mpnn/fold_3.pt with huggingface_hub

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  12. Upload logp_mpnn/fold_2.pt with huggingface_hub

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  13. Upload logp_mpnn/fold_1.pt with huggingface_hub

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  14. Upload logp_mpnn/fold_0.pt with huggingface_hub

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  1. initial commit

    isayev
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