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Chemistry

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.

Resources (1)

PubChem
Initiative

R&D Gaps (1)

Limited Understanding of the Chemical Reaction Space

Chemistry
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.
Chemistry
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