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    35 repositories

    • py-conformational-sampling

      Public
      Python
      •
      MIT License
      •1•10•21•3•Updated Dec 18, 2025Dec 18, 2025

    • SlaterGPU

      Public
      C++
      •
      Other
      •4•9•13•2•Updated Dec 16, 2025Dec 16, 2025

    • molecularGSM

      Public
      code for single-ended and double-ended molecular GSM
      C++
      •
      MIT License
      •34•64•4•0•Updated Dec 6, 2025Dec 6, 2025

    • Jellyfish

      Public
      C++
      •
      GNU General Public License v3.0
      •2•0•0•0•Updated Oct 27, 2025Oct 27, 2025

    • lecture_content

      Public
      Class materials.
      0•0•0•0•Updated Oct 19, 2025Oct 19, 2025

    • Test-SlaterGPU-as-dependency

      Public
      0•0•0•0•Updated Jun 24, 2025Jun 24, 2025

    • aimnetcentral

      Public
      Python
      •
      MIT License
      •24•0•0•0•Updated Apr 29, 2025Apr 29, 2025

    • Scripts

      Public
      This repository is for scripts developed by the group so that we do not waste time reinventing the wheel.
      Python
      •4•3•1•0•Updated Apr 3, 2025Apr 3, 2025

    • libcint

      Public
      general GTO integrals for quantum chemistry
      C
      •
      Apache License 2.0
      •90•0•0•0•Updated Mar 6, 2025Mar 6, 2025

    • nanoflann

      Public
      nanoflann: a C++11 header-only library for Nearest Neighbor (NN) search with KD-trees
      C++
      •
      Other
      •519•0•0•0•Updated Feb 26, 2025Feb 26, 2025

    • SymbolicRegression.jl

      Public
      Distributed High-Performance Symbolic Regression in Julia
      Julia
      •
      Apache License 2.0
      •119•0•0•1•Updated Feb 14, 2025Feb 14, 2025

    • first-contributions

      Public
      🚀✨ Help beginners to contribute to open source projects
      MIT License
      •96k•0•0•0•Updated Feb 5, 2025Feb 5, 2025

    • pixi-nvhpc-recipe

      Public
      Testing out pixi build recipe for using pixi to manage projects built with nvidia hpc sdk
      Shell
      •
      MIT License
      •0•1•0•0•Updated Feb 1, 2025Feb 1, 2025

    • Local_Conditions_DFT

      Public
      Code for evaluating 6 local conditions in DFT for GGA functionals.
      Jupyter Notebook
      •0•0•0•0•Updated Jan 2, 2025Jan 2, 2025

    • LabelRanking

      Public
      Code accompanying "Recommending reaction conditions with label ranking"
      Jupyter Notebook
      •0•1•0•0•Updated Sep 12, 2024Sep 12, 2024

    • ZStruct

      Public
      code for ZStruct-2
      C++
      •6•14•2•0•Updated Aug 31, 2024Aug 31, 2024

    • bandit-doyle

      Public
      Source for Doyle lab bandit optimization algorithm
      Jupyter Notebook
      •
      MIT License
      •3•1•0•0•Updated Jul 26, 2024Jul 26, 2024

    • Adaptive_sampling_for_discovery

      Public
      Python
      •
      MIT License
      •1•0•0•0•Updated Jul 23, 2024Jul 23, 2024

    • pyGSM

      Public
      Thermal and photochemical reaction path optimization and discovery
      Python
      •
      MIT License
      •36•73•28•5•Updated May 11, 2024May 11, 2024

    • PySR

      Public
      High-Performance Symbolic Regression in Python and Julia
      Python
      •
      Apache License 2.0
      •304•0•0•0•Updated May 7, 2024May 7, 2024

    • conformer-rl

      Public
      A deep reinforcement learning library for conformer generation.
      Python
      •
      MIT License
      •5•19•6•2•Updated Apr 15, 2024Apr 15, 2024

    • deep-symbolic-optimization

      Public
      A deep learning framework for symbolic optimization.
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •147•0•0•0•Updated Apr 4, 2024Apr 4, 2024

    • Templates-for-M-L-binding-code

      Public
      M-L Binding Code
      C++
      •
      Other
      •0•1•0•0•Updated Feb 29, 2024Feb 29, 2024

    • OLED-GA_v2

      Public
      C++
      •
      Other
      •0•0•0•0•Updated Feb 29, 2024Feb 29, 2024

    • ConformationalSampling

      Public
      C++
      •
      Other
      •1•0•3•0•Updated Feb 29, 2024Feb 29, 2024

    • gplearn

      Public
      Genetic Programming in Python, with a scikit-learn inspired API
      Python
      •
      BSD 3-Clause "New" or "Revised" License
      •314•0•0•0•Updated Feb 2, 2024Feb 2, 2024

    • python_basics

      Public
      Python
      •0•0•0•0•Updated May 16, 2023May 16, 2023

    • M4AM.github.io

      Public
      0•0•0•0•Updated Mar 1, 2023Mar 1, 2023

    • ActiveTransfer

      Public
      Jupyter Notebook
      •2•15•0•0•Updated Jun 8, 2022Jun 8, 2022

    • MLWorkshop

      Public
      Files for the workshop.
      0•0•0•0•Updated Mar 5, 2022Mar 5, 2022