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    10 repositories

    • ScopeMap

      Public
      ScopeMap, an iterative, human-in-the-loop workflow designed to efficiently map functional limits rather than merely maximizing performance.
      Python
      •
      MIT License
      •0•1•0•0•Updated May 16, 2026May 16, 2026

    • ReactionSeek

      Public
      Python
      •
      MIT License
      •9•37•1•0•Updated May 13, 2026May 13, 2026

    • SynBO

      Public
      Bayesian optimization package for synthetic chemistry.
      Python
      •
      MIT License
      •0•0•0•0•Updated May 11, 2026May 11, 2026

    • Ullmann-Ma-Reaction-Prediction

      Public
      A machine learning project for predicting reaction yields in Ullmann-Ma coupling reactions.
      Python
      •0•0•0•0•Updated Apr 8, 2026Apr 8, 2026

    • SynAD

      Public
      Synthetic Applicability Domain (SynAD): Navigating Chemical Space for Reliable AI-Driven Reaction Prediction
      Python
      •
      MIT License
      •0•1•0•0•Updated Apr 7, 2026Apr 7, 2026

    • orgaicat

      Public
      OrgAIcat: Leveraging Literature Data for Enantioselectivity Predic-tion and Optimization in Organocatalysis
      Python
      •
      MIT License
      •0•0•0•0•Updated Dec 28, 2025Dec 28, 2025

    • etherReactionOptimization

      Public
      AI guided new reaction discovery and optimization pipeline for synergistic cobalt enamine catalysis
      Jupyter Notebook
      •
      MIT License
      •2•2•0•0•Updated Apr 1, 2025Apr 1, 2025

    • HSPOC

      Public
      Highly Precise Prediction of Micro- and Supra-pKa Based on 3D Descriptors Integrating Non-Covalent Interactions
      Python
      •1•7•2•0•Updated Feb 5, 2025Feb 5, 2025

    • PSPOC-version-1.0

      Public
      Shell
      •
      MIT License
      •0•0•0•0•Updated 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…
      0•0•0•0•Updated Oct 14, 2023Oct 14, 2023
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