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ChemistryReaction Prediction

Reaction Prediction

Retrosynthesis, forward prediction, atom mapping, and synthesis planning.

Tutorials Tools Datasets

Tutorials

AI4Chemistry Course Labs Jupyter
Reaction prediction Retrosynthesis

Tools

Retrosynthesis & Planning

aizynthfinder Retrosynthetic planning ASKCOS Synthesis route prediction with ML Spaya AI-driven retrosynthesis with route ranking IBM RoboRXN Automated reaction prediction

Atom Mapping & Fingerprints

RXNMapper Atom mapping for reactions rxnfp Reaction fingerprints

Kinetics & Chemical Engineering

cantera Chemical kinetics, thermodynamics, transport overreact Microkinetic models from quantum chemistry calculations pMuTT Ab-initio thermodynamic and kinetic estimation Summit Optimizing chemical reactions using ML

Datasets

USPTO Reactions from US patents 1976–2016 Open Reaction Database Standardized open reaction data RDB7 Atom-mapped SMILES with barrier heights and enthalpies Dreher-Doyle 3,955 Pd-catalyzed Buchwald-Hartwig reactions Perera (Suzuki) 5,760 Pd-catalyzed Suzuki-Miyaura reactions

Key Research Groups

  • Schwaller Group (EPFL) — Reaction prediction, LLMs for chemistry
  • Coley Group (MIT) — Synthesis planning, computer-aided synthesis
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