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Deva Lab

Research lab | ML4Molecular Science | Computational Chemistry I AI4Healthcare

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  1. molgpt molgpt Public

    Python 178 57

  2. DeepPocket DeepPocket Public

    Ligand Binding Site detection using Deep Learning

    Python 122 31

  3. CIGIN CIGIN Public

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

    Jupyter Notebook 37 19

  4. MoleGuLAR MoleGuLAR Public

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

    Jupyter Notebook 26 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 37 repositories
  • matgpt Public
    devalab/matgpt's past year of commit activity
    Python 0 1 0 0 Updated Sep 7, 2026
  • MolGPT2.0 Public
    devalab/MolGPT2.0's past year of commit activity
    Jupyter Notebook 3 0 0 0 Updated Aug 4, 2026
  • 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 Jul 3, 2026
  • MambaDDI Public
    Python 0 0 0 0 Updated Jun 2, 2026
  • GraphDDI Public

    Graph neural network for drug-drug interaction prediction from SMILES (AIiH 2024, LNCS 14812)

    devalab/GraphDDI's past year of commit activity
    Python 0 MIT 0 0 0 Updated May 26, 2026
  • devalab/H3ACE-workshop-2026's past year of commit activity
    Jupyter Notebook 0 0 0 0 Updated May 22, 2026
  • ML_GUT Public

    Hybrid and baseline machine learning models for prediction of diseases from gut-microbiota.

    devalab/ML_GUT's past year of commit activity
    Jupyter Notebook 2 0 0 0 Updated Apr 23, 2026
  • 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 Mar 26, 2026
  • ML4Science-2025-Workshop Public

    Workshop Notebooks for ML4Science

    devalab/ML4Science-2025-Workshop's past year of commit activity
    Jupyter Notebook 5 2 0 0 Updated Dec 19, 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

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