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    29 repositories

    • SlaterGPU

      Public
      C++
      •
      Other
      •3•6•9•4•Updated Jan 30, 2025Jan 30, 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•0•0•0•Updated Jan 30, 2025Jan 30, 2025

    • molecularGSM

      Public
      code for single-ended and double-ended molecular GSM
      C++
      •
      MIT License
      •30•55•3•0•Updated Jan 22, 2025Jan 22, 2025

    • libcint

      Public
      general GTO integrals for quantum chemistry
      C
      •
      Apache License 2.0
      •79•0•1•0•Updated Jan 21, 2025Jan 21, 2025

    • SymbolicRegression.jl

      Public
      Distributed High-Performance Symbolic Regression in Julia
      Julia
      •
      Apache License 2.0
      •95•0•0•1•Updated Jan 13, 2025Jan 13, 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

    • py-conformational-sampling

      Public
      Python
      •
      MIT License
      •1•9•20•3•Updated Oct 31, 2024Oct 31, 2024

    • LabelRanking

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

    • ZStruct

      Public
      code for ZStruct-2
      C++
      •6•13•2•0•Updated Aug 31, 2024Aug 31, 2024

    • bandit-doyle

      Public
      Source for Doyle lab bandit optimization algorithm
      Jupyter Notebook
      •
      MIT License
      •2•0•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
      •26•58•26•5•Updated May 11, 2024May 11, 2024

    • PySR

      Public
      High-Performance Symbolic Regression in Python and Julia
      Python
      •
      Apache License 2.0
      •228•0•0•0•Updated May 7, 2024May 7, 2024

    • conformer-rl

      Public
      A deep reinforcement learning library for conformer generation.
      Python
      •
      MIT License
      •5•18•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
      •129•0•0•0•Updated Apr 4, 2024Apr 4, 2024

    • 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 Mar 25, 2024Mar 25, 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
      •293•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•14•0•0•Updated Jun 8, 2022Jun 8, 2022

    • MLWorkshop

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

    • symbolicgpt

      Public
      Symbolic regression is the task of identifying a mathematical expression that best fits a provided dataset of input and output values. In this work, we present SymbolicGPT, a novel transformer-based language model for symbolic regression.
      Python
      •
      MIT License
      •14•0•0•0•Updated Nov 19, 2021Nov 19, 2021

    • ORCA-Basis-Sets

      Public
      This contains the formatting issue, as well as an example.
      2•1•0•0•Updated Nov 26, 2020Nov 26, 2020

    • reactivity-ml-data

      Public
      datasets to accompany the paper "What does the machine learn? Knowledge representations of chemical reactivity"
      Other
      •1•1•0•0•Updated Jan 3, 2020Jan 3, 2020

    • IQmol

      Public
      IQmol is an open source molecular editor and visualization package
      C++
      •
      GNU General Public License v3.0
      •46•0•0•0•Updated Aug 21, 2019Aug 21, 2019

    • ZimmermanGroup.github.io

      Public
      HTML
      •1•0•0•0•Updated Dec 18, 2016Dec 18, 2016