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    31 repositories

    • PLAS-HES-5k

      Public
      A dataset for the decoys of protein-ligand binding, useful for training machine learning models.
      Python
      •0•0•0•0•Updated May 16, 2025May 16, 2025

    • DeepPocket

      Public
      Ligand Binding Site detection using Deep Learning
      Python
      •
      MIT License
      •28•106•6•1•Updated May 6, 2025May 6, 2025

    • MolGPT2.0

      Public
      Jupyter Notebook
      •0•1•0•0•Updated Mar 4, 2025Mar 4, 2025

    • SynFormer

      Public
      An encoder-decoder transformer model that models retrosynthetic analysis along with novel metrics for evaluation.
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Jan 23, 2025Jan 23, 2025

    • Deep-PLAS-Affin

      Public
      How relevant/important are synthetic datasets in data-driven drug discovery? A test case in predicting binding affinity
      0•0•0•0•Updated Jan 17, 2025Jan 17, 2025

    • BiRDS

      Public
      Perl
      •4•7•0•0•Updated Nov 23, 2024Nov 23, 2024

    • ml4science_tut

      Public
      ML for Science Tutorials
      Jupyter Notebook
      •4•9•2•3•Updated Jul 25, 2024Jul 25, 2024

    • Spectra2Structure

      Public
      Jupyter Notebook
      •2•2•1•0•Updated Jul 6, 2024Jul 6, 2024

    • MolOpt

      Public
      Python
      •2•0•0•0•Updated Jun 16, 2024Jun 16, 2024

    • MeGen

      Public
      Python
      •3•0•0•0•Updated Jun 11, 2024Jun 11, 2024

    • GraphDDI

      Public
      0•0•0•0•Updated Jun 2, 2024Jun 2, 2024

    • MoleGuLAR

      Public
      Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards
      Jupyter Notebook
      •7•24•0•0•Updated May 18, 2024May 18, 2024

    • TorRNA

      Public
      Improved prediction of Torsion angles of RNA by leveraging large language models
      Jupyter Notebook
      •0•2•0•0•Updated May 15, 2024May 15, 2024

    • AI3

      Public
      Python
      •1•1•0•0•Updated Mar 27, 2024Mar 27, 2024

    • SwinFUSE

      Public
      Official code for SwinFUSE to be presented in Self-supervised Modality-agnostic Pre-training Of Swin Transformers at ISBI'24
      Jupyter Notebook
      •1•6•1•0•Updated Feb 20, 2024Feb 20, 2024

    • Apobind

      Public
      Apo structures for protein-ligand complexes in PDBbind V. 2019
      Python
      •0•4•0•0•Updated Jan 23, 2024Jan 23, 2024

    • DeepSPInN

      Public
      A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any pre-existing spectral databases or molecular fragment knowledge bases
      Jupyter Notebook
      •1•9•0•0•Updated Jan 17, 2024Jan 17, 2024

    • molgpt

      Public
      Python
      •
      MIT License
      •49•159•20•1•Updated Jul 15, 2023Jul 15, 2023

    • Enhanced-MoleGuLAR

      Public
      Repository for MoleGuLAR: Molecule generation using Reinforcement Learning and Alternating Rewards
      Jupyter Notebook
      •7•2•0•0•Updated Feb 11, 2023Feb 11, 2023

    • rex_md_kinetic

      Public
      J. Chem. Theory Comput. 2018, 14, 7, 3365-3380
      Python
      •0•1•0•3•Updated Sep 30, 2022Sep 30, 2022

    • parkinsonsfromgait

      Public
      Jupyter Notebook
      •2•3•0•0•Updated Sep 21, 2022Sep 21, 2022

    • MO-MEMES

      Public
      Implementation of MO-MEMES, an extension to the Machine learning framework for Enhanced MolEcular Screening (MEMES) framework for multi-objective Bayesian optimization.
      Python
      •1•8•0•0•Updated Aug 18, 2022Aug 18, 2022

    • Protein-Ligand-Dataset-Bias

      Public
      Latent biases present in ML methods used for protein-ligand interaction prediction tasks
      Jupyter Notebook
      •0•4•0•0•Updated Jun 29, 2022Jun 29, 2022

    • DART

      Public
      Jupyter Notebook
      •4•1•0•0•Updated Apr 13, 2022Apr 13, 2022

    • CIGIN

      Public
      AAAI 2020: Chemically Interpretable Graph Interaction Network for Prediction of Pharmacokinetic Properties of Drug-like Molecules
      Jupyter Notebook
      •
      MIT License
      •20•35•2•3•Updated Mar 28, 2022Mar 28, 2022

    • covid19-risk-stratification-india

      Public
      Jupyter Notebook
      •
      MIT License
      •0•1•0•0•Updated Feb 21, 2022Feb 21, 2022

    • SCONES

      Public
      Self-Consistent Neural Network for Protein Stability Prediction upon Mutations
      Python
      •
      MIT License
      •3•10•0•0•Updated Sep 22, 2021Sep 22, 2021

    • SpectraToStructure

      Public
      Python
      •2•9•0•0•Updated Sep 12, 2021Sep 12, 2021

    • DING

      Public
      Deep learning enabled for INorganic material Generator (https://doi.org/10.1039/D0CP03508D)
      Jupyter Notebook
      •
      MIT License
      •5•5•1•0•Updated Oct 18, 2020Oct 18, 2020

    • delNetFF

      Public
      Delta Net Force Field (https://doi.org/10.1021/acs.jpca.0c03926)
      Python
      •0•3•0•0•Updated Apr 20, 2020Apr 20, 2020