CARE

ML-powered automated generation of chemical reaction networks in heterogeneous catalysis

89 stars 14 forks MIT

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CARE (Catalytic Automated Reaction Evaluator) is a framework for the automated generation and manipulation of chemical reaction networks (CRNs) in heterogeneous catalysis. CARE is powered by ML-based energy evaluators (GAME-Net-UQ, FairChem, MACE, Orb, SevenNet) and includes multiscale kinetic functionalities enabling the quantification of catalytic activity for reactions containing thousands of elementary steps.

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