← Back
Chemistry
Index: #26

Limited Understanding of the Chemical Reaction Space

Our overall knowledge of the chemical reaction space, including the catalysts that drive these reactions, is still rudimentary. We also lack detailed the large materials synthesis and processing datasets needed to enable highly predictive models.

Foundational Capabilities (3)

Comprehensive Mapping and Modeling of Chemical Space

Map and model chemical reactions and catalysts more comprehensively to better understand reaction mechanisms and discover novel catalysts.
  • Dayhoff Labs
    Company
  • A thermodynamic atlas of carbon redox chemical space
    Technology Seed

    • Multi-Modal Chemical Data to Enable AlphaChem

    An open dataset that links multiple modes of chemical characterization, integrating existing databases that are currently siloed or behind paywalls.  The dataset should include structure, synthetic route, NMR/ IR spectra, and bioactivity to enable truly holistic chemical AI that can predict synthesis routes and spectra based on structure.
  • PubChem
    Initiative

    • Open Synthesis Database

    A community-wide, structured repository (PDB-equivalent) of how materials are made, including processing parameters, environments, recipes, and results. Procedure logs and outcomes including failed experiments. 
  • ORD: Open Reaction Database
    Initiative