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    • chem-env

      Public
      Python
      Apache License 2.0
      1041Updated Dec 10, 2024Dec 10, 2024
    • exmol

      Public
      Explainer for black box models that predict molecule properties
      Jupyter Notebook
      MIT License
      42290111Updated Nov 22, 2024Nov 22, 2024
    • site

      Public
      HTML
      0000Updated Nov 22, 2024Nov 22, 2024
    • 20171280Updated Nov 15, 2024Nov 15, 2024
    • md-agent

      Public
      Molecular dynamics simulations with an LLM agent
      Python
      MIT License
      87424Updated Nov 13, 2024Nov 13, 2024
    • BO-LIFT

      Public
      BayesOpt + LIFT
      Jupyter Notebook
      136562Updated Oct 25, 2024Oct 25, 2024
    • hoomd-tf

      Public
      A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
      Python
      MIT License
      83082Updated Aug 3, 2024Aug 3, 2024
    • wazy

      Public
      Bayesian Optimization with Pretrained Protein Sequence Models
      Jupyter Notebook
      MIT License
      85250Updated Jul 27, 2024Jul 27, 2024
    • Positive unlabeled screening with peptides
      Jupyter Notebook
      MIT License
      0100Updated Apr 25, 2024Apr 25, 2024
    • mol.dev

      Public
      Jupyter Notebook
      MIT License
      01400Updated Apr 18, 2024Apr 18, 2024
    • Chemcrow
      Python
      MIT License
      9964872Updated Apr 3, 2024Apr 3, 2024
    • Jupyter Notebook
      77220Updated Mar 27, 2024Mar 27, 2024
    • Jupyter Notebook
      0000Updated Oct 23, 2023Oct 23, 2023
    • nmrdata

      Public
      Python
      MIT License
      31020Updated Jun 8, 2023Jun 8, 2023
    • Web cards/apps describing peptides
      Jupyter Notebook
      GNU General Public License v3.0
      32320Updated Apr 26, 2023Apr 26, 2023
    • py0

      Public
      Jupyter Notebook
      GNU General Public License v2.0
      4301Updated Mar 25, 2023Mar 25, 2023
    • Python
      MIT License
      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
      GNU General Public License v2.0
      41600Updated Jun 28, 2022Jun 28, 2022
    • selfies

      Public
      Robust representation of semantically constrained graphs, in particular for molecules in chemistry
      Python
      Apache License 2.0
      128000Updated May 13, 2022May 13, 2022
    • nmrgnn

      Public
      Graph neural network for predicting NMR chemical shifts
      Python
      MIT License
      84920Updated May 6, 2022May 6, 2022
    • alcfd

      Public
      Active learning symbolic regression CFD + AI = Wow
      Python
      GNU General Public License v3.0
      41200Updated Apr 21, 2022Apr 21, 2022
    • fedchem

      Public
      Python
      2510Updated Mar 15, 2022Mar 15, 2022
    • Reimplementation of the UniRep protein featurization model.
      TeX
      GNU General Public License v3.0
      31000Updated Mar 4, 2022Mar 4, 2022
    • PySR

      Public
      High-Performance Symbolic Regression in Python
      Python
      Apache License 2.0
      223000Updated Feb 11, 2022Feb 11, 2022
    • Jupyter Notebook
      1600Updated Aug 12, 2021Aug 12, 2021
    • Python
      0400Updated Aug 3, 2021Aug 3, 2021
    • Automated peptide simulation tool with gromacs, gromacswrapper, plumed
      Python
      1732Updated Aug 2, 2021Aug 2, 2021