Overview

The Open Reaction Database (ORD) initiative aims to build a publicly available collection of chemical reaction data “to support machine learning and related efforts in reaction prediction, chemical synthesis planning, and experiment design” (see the MVP document). By providing a place to store these data and a structured data format (“schema”) for representing chemical reactions, the ORD will enable cross-institutional collaboration and data reproducibility on a worldwide scale.

We expect that this database will be the starting point for the development of best-in-class tools and models for reaction prediction and synthesis planning. Additionally, we hope it will serve as a basis for experimental efforts in industry and academia (e.g., to reduce duplication or focus data generation on underrepresented areas).

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Getting Started

Examples (Jupyter/Colab)

  • Deoxyfluorination with Sulfonyl Fluorides: Navigating Reaction Space with Machine Learning (Notebook, Paper)
  • Copper-Catalyzed Enantioselective Hydroamination of Alkenes (Notebook, Paper)