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    14 repositories

    • edboplus

      Public
      EDBO+. Bayesian reaction optimization as a tool for chemical synthesis.
      Python
      •
      MIT License
      •26•80•3•3•Updated Sep 19, 2025Sep 19, 2025

    • auto-qchem

      Public
      Auto-QChem is an automated workflow for the generation and storage of DFT calculations for organic molecules.
      machine-learningautomationcheminformaticsfeaturedft-calculations
      Python
      •
      GNU General Public License v3.0
      •21•107•5•0•Updated Sep 3, 2025Sep 3, 2025

    • Genentech-deoxyfluorination

      Public
      Code and datasets for clustering and modeling of sulfonyl fluorides in Genentech deoxyfluorination paper
      Jupyter Notebook
      •0•0•0•0•Updated Jun 26, 2025Jun 26, 2025

    • XEC-novartis

      Public
      Scripts, files, and information for: "Applying Active Learning to Build a Generalizable Model for Ni-Photoredox Cross-Electrophile Coupling of Aryl and Alkyl Bromides"
      Jupyter Notebook
      •0•1•0•0•Updated Jun 18, 2025Jun 18, 2025

    • bandit-optimization

      Public
      Reinforcement learning prioritizes general applicability in reaction optimization
      Jupyter Notebook
      •
      GNU General Public License v3.0
      •2•22•0•0•Updated Mar 7, 2025Mar 7, 2025

    • CL-sulfonamides

      Public
      Chan-Lam coupling of primary sulfonamides
      Jupyter Notebook
      •1•2•0•0•Updated Jan 6, 2025Jan 6, 2025

    • tosylate-reduction-ML

      Public
      Jupyter Notebook
      •1•0•0•0•Updated Mar 29, 2024Mar 29, 2024

    • auto-qchem-notebook-examples

      Public
      example usage of auto-qchem with jupyter notebooks
      Jupyter Notebook
      •3•1•0•0•Updated Sep 8, 2023Sep 8, 2023

    • ochem-data

      Public
      published organic chemistry data. This is a fork of original repo (link below). Automatically pulled by bot.
      Python
      •
      Creative Commons Attribution 4.0 International
      •4•7•0•0•Updated Jul 25, 2023Jul 25, 2023

    • deoxyfluorination_modeling

      Public
      Analysis code to model HTE deoxyfluorination dataset.
      Jupyter Notebook
      •2•1•0•0•Updated May 24, 2023May 24, 2023

    • kraken_utils

      Public
      Utility functions for handling Kraken descriptors from paper:
      Jupyter Notebook
      •1•0•0•0•Updated Mar 4, 2023Mar 4, 2023

    • krkn

      Public
      0•0•0•0•Updated Mar 3, 2023Mar 3, 2023

    • autoqchem-lite

      Public
      Link for original repo:
      Python
      •0•0•0•0•Updated Mar 28, 2022Mar 28, 2022

    • .github

      Public
      0•0•0•0•Updated Sep 28, 2021Sep 28, 2021