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Deva Lab

Research lab | ML4Molecular Science | Computational Chemistry I AI4Healthcare

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  1. molgpt molgpt Public

    Python 120 45

  2. DeepPocket DeepPocket Public

    Ligand Binding Site detection using Deep Learning

    Python 86 25

  3. CIGIN CIGIN Public

    AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules

    Jupyter Notebook 35 20

  4. MoleGuLAR MoleGuLAR Public

    Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards

    Jupyter Notebook 22 7

  5. BAND-NN BAND-NN Public

    J. Comp. Chem. 2020, 41, 790-799

    Python 10 2

  6. SCONES SCONES Public

    Self-Consistent Neural Network for Protein Stability Prediction upon Mutations

    Python 10 3

Repositories

Showing 10 of 28 repositories
  • ml4science_tut Public

    ML for Science Tutorials

    devalab/ml4science_tut’s past year of commit activity
    Jupyter Notebook 8 4 2 2 Updated Jun 17, 2024
  • MolOpt Public Forked from rohitmodee/MolOpt
    devalab/MolOpt’s past year of commit activity
    Python 0 1 0 0 Updated Jun 16, 2024
  • MeGen Public Forked from rohitmodee/MeGen
    devalab/MeGen’s past year of commit activity
    Python 0 1 0 0 Updated Jun 11, 2024
  • SynFormer Public

    An encoder-decoder transformer model that models retrosynthetic analysis along with novel metrics for evaluation.

    devalab/SynFormer’s past year of commit activity
    Jupyter Notebook 0 MIT 0 0 0 Updated Jun 9, 2024
  • DeepPocket Public

    Ligand Binding Site detection using Deep Learning

    devalab/DeepPocket’s past year of commit activity
    Python 86 MIT 25 6 1 Updated Jun 8, 2024
  • GraphDDI Public
    devalab/GraphDDI’s past year of commit activity
    0 0 0 0 Updated Jun 2, 2024
  • MoleGuLAR Public

    Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards

    devalab/MoleGuLAR’s past year of commit activity
    Jupyter Notebook 22 7 0 0 Updated May 18, 2024
  • TorRNA Public

    Improved prediction of Torsion angles of RNA by leveraging large language models

    devalab/TorRNA’s past year of commit activity
    Jupyter Notebook 1 0 0 0 Updated May 15, 2024
  • devalab/Spectra2Structure’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated May 6, 2024
  • AI3 Public
    devalab/AI3’s past year of commit activity
    Python 0 0 0 0 Updated Mar 27, 2024

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