Biochemical reactions are mediated by enzymes, which are biological catalysts that can alter the rate and specificity of chemical reactions inside cells. We present Spatial Modeling Algorithms for ...

MolR uses graph neural networks (GNNs) as the molecule encoder, and preserves the equivalence of molecules w.r.t. chemical reactions in the embedding space. Specifically, MolR forces the sum of the ...

Feb. 14, 2025 — The process of separating useful molecules from mixtures of other substances accounts for 15% of the nation's energy, emits 100 million tons of carbon dioxide and costs $4 ...

Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species and reaction properties with data-driven ML models and the ...