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    42 repositories

    • MDCrow

      Public
      Molecular dynamics simulations with an LLM agent
      Jupyter Notebook
      •
      MIT License
      •25•226•3•1•Updated Jan 9, 2026Jan 9, 2026

    • site

      Public
      HTML
      •0•0•0•0•Updated Sep 30, 2025Sep 30, 2025

    • chem-dual-use

      Public
      Jupyter Notebook
      •0•0•0•0•Updated Aug 30, 2025Aug 30, 2025

    • BO-ICL

      Public
      BayesOpt + LIFT
      Jupyter Notebook
      •13•74•6•0•Updated May 15, 2025May 15, 2025

    • exmol

      Public
      Explainer for black box models that predict molecule properties
      Jupyter Notebook
      •
      MIT License
      •48•346•5•2•Updated May 8, 2025May 8, 2025

    • chem-env

      Public
      Python
      •
      Apache License 2.0
      •2•1•4•1•Updated Mar 7, 2025Mar 7, 2025

    • LLMs-in-science

      Public
      30•283•28•0•Updated Jan 16, 2025Jan 16, 2025

    • chemcrow-public

      Public
      Chemcrow
      Python
      •
      MIT License
      •140•875•8•4•Updated Dec 19, 2024Dec 19, 2024

    • hoomd-tf

      Public
      A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD
      machine-learningtensorflowmolecular-dynamics
      Python
      •
      MIT License
      •8•33•7•2•Updated Aug 3, 2024Aug 3, 2024

    • wazy

      Public
      Bayesian Optimization with Pretrained Protein Sequence Models
      Jupyter Notebook
      •
      MIT License
      •10•56•5•0•Updated Jul 27, 2024Jul 27, 2024

    • pu-peptides

      Public
      Positive unlabeled screening with peptides
      Jupyter Notebook
      •
      MIT License
      •0•2•0•0•Updated Apr 25, 2024Apr 25, 2024

    • mol.dev

      Public
      Jupyter Notebook
      •
      MIT License
      •0•17•0•0•Updated Apr 18, 2024Apr 18, 2024

    • chemcrow-runs

      Public
      Jupyter Notebook
      •10•94•3•0•Updated Mar 27, 2024Mar 27, 2024

    • nmrdata

      Public
      Python
      •
      MIT License
      •4•11•2•0•Updated Jun 8, 2023Jun 8, 2023

    • peptide-dashboard

      Public
      Web cards/apps describing peptides
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •3•30•3•0•Updated Apr 26, 2023Apr 26, 2023

    • py0

      Public
      Jupyter Notebook
      •
      GNU General Public License v2.0
      •4•3•0•1•Updated Mar 25, 2023Mar 25, 2023

    • parser-bench

      Public
      Python
      •
      MIT License
      •1•3•1•0•Updated Mar 22, 2023Mar 22, 2023

    • whitelab-slides

      Public
      Our reveal.js slide template
      CSS
      •1•3•0•10•Updated Mar 6, 2023Mar 6, 2023

    • nlcc-data

      Public
      Benchmark dataset and evaluation for large language models that generate code
      Jupyter Notebook
      •1•10•0•40•Updated Dec 7, 2022Dec 7, 2022

    • arc-dashboard

      Public
      JavaScript
      •0•0•0•34•Updated Dec 7, 2022Dec 7, 2022

    • maxent

      Public
      MaxEnt code for fitting simulation outcomes/statistical models to observations
      simulationkerasinference
      Jupyter Notebook
      •
      GNU General Public License v2.0
      •4•16•0•0•Updated Jun 28, 2022Jun 28, 2022

    • selfies

      Public
      Robust representation of semantically constrained graphs, in particular for molecules in chemistry
      Python
      •
      Apache License 2.0
      •142•0•0•0•Updated May 13, 2022May 13, 2022

    • nmrgnn

      Public
      Graph neural network for predicting NMR chemical shifts
      Python
      •
      MIT License
      •9•54•3•0•Updated May 6, 2022May 6, 2022

    • alcfd

      Public
      Active learning symbolic regression CFD + AI = Wow
      Python
      •
      GNU General Public License v3.0
      •4•17•0•0•Updated Apr 21, 2022Apr 21, 2022

    • fedchem

      Public
      Python
      •2•6•1•0•Updated Mar 15, 2022Mar 15, 2022

    • jax-unirep

      Public
      Reimplementation of the UniRep protein featurization model.
      TeX
      •
      GNU General Public License v3.0
      •31•0•0•0•Updated Mar 4, 2022Mar 4, 2022

    • PySR

      Public
      High-Performance Symbolic Regression in Python
      Python
      •
      Apache License 2.0
      •310•0•0•0•Updated Feb 11, 2022Feb 11, 2022

    • peptide-ai

      Public
      Jupyter Notebook
      •1•7•0•0•Updated Aug 12, 2021Aug 12, 2021

    • mapping-graph

      Public
      Python
      •0•4•0•0•Updated Aug 3, 2021Aug 3, 2021

    • peptidesim

      Public
      Automated peptide simulation tool with gromacs, gromacswrapper, plumed
      molecular-dynamicsgromacspeptides
      Python
      •1•8•3•2•Updated Aug 2, 2021Aug 2, 2021