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    • ScopeMap

      Public
      ScopeMap, an iterative, human-in-the-loop workflow designed to efficiently map functional limits rather than merely maximizing performance.
      Python
      MIT License
      0100Updated May 16, 2026May 16, 2026
    • Python
      MIT License
      93710Updated May 13, 2026May 13, 2026
    • SynBO

      Public
      Bayesian optimization package for synthetic chemistry.
      Python
      MIT License
      0000Updated May 11, 2026May 11, 2026
    • A machine learning project for predicting reaction yields in Ullmann-Ma coupling reactions.
      Python
      0000Updated Apr 8, 2026Apr 8, 2026
    • SynAD

      Public
      Synthetic Applicability Domain (SynAD): Navigating Chemical Space for Reliable AI-Driven Reaction Prediction
      Python
      MIT License
      0100Updated Apr 7, 2026Apr 7, 2026
    • orgaicat

      Public
      OrgAIcat: Leveraging Literature Data for Enantioselectivity Predic-tion and Optimization in Organocatalysis
      Python
      MIT License
      0000Updated Dec 28, 2025Dec 28, 2025
    • AI guided new reaction discovery and optimization pipeline for synergistic cobalt enamine catalysis
      Jupyter Notebook
      MIT License
      2200Updated Apr 1, 2025Apr 1, 2025
    • HSPOC

      Public
      Highly Precise Prediction of Micro- and Supra-pKa Based on 3D Descriptors Integrating Non-Covalent Interactions
      Python
      1720Updated Feb 5, 2025Feb 5, 2025
    • Shell
      MIT License
      0000Updated Dec 2, 2023Dec 2, 2023
    • .github

      Public
      Our goal is to integrate artificial intelligence technology into the science of chemistry, with a particualr focus on the investigation of chemical property, re…
      0000Updated Oct 14, 2023Oct 14, 2023
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