Repositories list

• SlaterGPU

  Public
  C++

  •

  Other

  •3•6•7•3•Updated Dec 26, 2024Dec 26, 2024

• SymbolicRegression.jl

  Public
  Distributed High-Performance Symbolic Regression in Julia

  Julia

  •

  Apache License 2.0

  •89•0•0•1•Updated Dec 17, 2024Dec 17, 2024

• 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

  •225•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

  •126•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

• Local_Conditions_DFT

  Public
  Code for evaluating 6 local conditions in DFT for GGA functionals.

  Jupyter Notebook

  •0•0•0•0•Updated Mar 22, 2024Mar 22, 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

  •291•0•0•0•Updated Feb 2, 2024Feb 2, 2024

• molecularGSM

  Public
  code for single-ended and double-ended molecular GSM

  C++

  •

  MIT License

  •30•54•3•0•Updated Jul 10, 2023Jul 10, 2023

• 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

  •1•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