Skip to content
Change the repository type filter

All

    Repositories list

    • MDCrow

      Public
      Molecular dynamics simulations with an LLM agent
      Jupyter Notebook
      2522631Updated Jan 9, 2026Jan 9, 2026
    • site

      Public
      HTML
      0000Updated Sep 30, 2025Sep 30, 2025
    • Jupyter Notebook
      0000Updated Aug 30, 2025Aug 30, 2025
    • BO-ICL

      Public
      BayesOpt + LIFT
      Jupyter Notebook
      137460Updated May 15, 2025May 15, 2025
    • exmol

      Public
      Explainer for black box models that predict molecule properties
      Jupyter Notebook
      4834652Updated May 8, 2025May 8, 2025
    • chem-env

      Public
      Python
      2141Updated Mar 7, 2025Mar 7, 2025
    • 30283280Updated Jan 16, 2025Jan 16, 2025
    • Chemcrow
      Python
      14087584Updated Dec 19, 2024Dec 19, 2024
    • hoomd-tf

      Public
      A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
      Python
      83372Updated Aug 3, 2024Aug 3, 2024
    • wazy

      Public
      Bayesian Optimization with Pretrained Protein Sequence Models
      Jupyter Notebook
      105650Updated Jul 27, 2024Jul 27, 2024
    • Positive unlabeled screening with peptides
      Jupyter Notebook
      0200Updated Apr 25, 2024Apr 25, 2024
    • mol.dev

      Public
      Jupyter Notebook
      01700Updated Apr 18, 2024Apr 18, 2024
    • Jupyter Notebook
      109430Updated Mar 27, 2024Mar 27, 2024
    • nmrdata

      Public
      Python
      41120Updated Jun 8, 2023Jun 8, 2023
    • Web cards/apps describing peptides
      Jupyter Notebook
      33030Updated Apr 26, 2023Apr 26, 2023
    • py0

      Public
      Jupyter Notebook
      4301Updated Mar 25, 2023Mar 25, 2023
    • Python
      1310Updated Mar 22, 2023Mar 22, 2023
    • Our reveal.js slide template
      CSS
      13010Updated Mar 6, 2023Mar 6, 2023
    • nlcc-data

      Public
      Benchmark dataset and evaluation for large language models that generate code
      Jupyter Notebook
      110040Updated Dec 7, 2022Dec 7, 2022
    • JavaScript
      00034Updated Dec 7, 2022Dec 7, 2022
    • maxent

      Public
      MaxEnt code for fitting simulation outcomes/statistical models to observations
      Jupyter Notebook
      41600Updated Jun 28, 2022Jun 28, 2022
    • selfies

      Public
      Robust representation of semantically constrained graphs, in particular for molecules in chemistry
      Python
      142000Updated May 13, 2022May 13, 2022
    • nmrgnn

      Public
      Graph neural network for predicting NMR chemical shifts
      Python
      95430Updated May 6, 2022May 6, 2022
    • alcfd

      Public
      Active learning symbolic regression CFD + AI = Wow
      Python
      41700Updated Apr 21, 2022Apr 21, 2022
    • fedchem

      Public
      Python
      2610Updated Mar 15, 2022Mar 15, 2022
    • Reimplementation of the UniRep protein featurization model.
      TeX
      31000Updated Mar 4, 2022Mar 4, 2022
    • PySR

      Public
      High-Performance Symbolic Regression in Python
      Python
      310000Updated Feb 11, 2022Feb 11, 2022
    • Jupyter Notebook
      1700Updated Aug 12, 2021Aug 12, 2021
    • Python
      0400Updated Aug 3, 2021Aug 3, 2021
    • Automated peptide simulation tool with gromacs, gromacswrapper, plumed
      Python
      1832Updated Aug 2, 2021Aug 2, 2021