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Deva Lab

Research lab | ML4Molecular Science | Computational Chemistry I AI4Healthcare

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  1. molgpt molgpt Public

    Python 162 50

  2. DeepPocket DeepPocket Public

    Ligand Binding Site detection using Deep Learning

    Python 110 30

  3. CIGIN CIGIN Public

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

    Jupyter Notebook 35 19

  4. MoleGuLAR MoleGuLAR Public

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

    Jupyter Notebook 24 7

  5. BAND-NN BAND-NN Public

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

    Python 12 4

  6. SCONES SCONES Public

    Self-Consistent Neural Network for Protein Stability Prediction upon Mutations

    Python 10 3

Repositories

Showing 10 of 32 repositories
  • PL-Affinity-PLAS-20k Public

    Synthetic Data for More Accurate Deep Learning Models in Molecular Science: A Test Case of Protein-Ligand Binding Affinity Prediction

    devalab/PL-Affinity-PLAS-20k’s past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated Sep 21, 2025
  • BenchIDPs Public

    Codes related to simulation and analyses of intrinsically disordered proteins with different combinations of force field and water models.

    devalab/BenchIDPs’s past year of commit activity
    Python 0 0 0 0 Updated May 20, 2025
  • PLAS-HES-5k Public

    A dataset for the decoys of protein-ligand binding, useful for training machine learning models.

    devalab/PLAS-HES-5k’s past year of commit activity
    Python 0 0 0 0 Updated May 16, 2025
  • DeepPocket Public

    Ligand Binding Site detection using Deep Learning

    devalab/DeepPocket’s past year of commit activity
    Python 110 MIT 30 2 1 Updated May 6, 2025
  • MolGPT2.0 Public
    devalab/MolGPT2.0’s past year of commit activity
    Jupyter Notebook 1 0 0 0 Updated Mar 4, 2025
  • 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 3 MIT 0 0 0 Updated Jan 23, 2025
  • BiRDS Public
    devalab/BiRDS’s past year of commit activity
    Perl 7 4 0 0 Updated Nov 23, 2024
  • ml4science_tut Public

    ML for Science Tutorials

    devalab/ml4science_tut’s past year of commit activity
    Jupyter Notebook 9 4 2 3 Updated Jul 25, 2024
  • devalab/Spectra2Structure’s past year of commit activity
    Jupyter Notebook 2 2 1 0 Updated Jul 6, 2024
  • MolOpt Public Forked from rohitmodee/MolOpt
    devalab/MolOpt’s past year of commit activity
    Python 0 2 0 0 Updated Jun 16, 2024

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