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- W4365600748 abstract "Transition state (TS) search is key in chemistry for elucidating reaction mechanisms and exploring reaction networks. The search for accurate 3D TS structures, however, requires numerous computationally intensive quantum chemistry calculations due to the complexity of potential energy surfaces. Here, we developed an object-aware SE(3) equivariant diffusion model that satisfies all physical symmetries and constraints for generating pairs of structures, i.e., reactant, TS, and product, in an elementary reaction. Provided reactant and product, this model generates a TS structure in seconds instead of the hours required when performing quantum chemistry-based optimizations. The generated TS structures achieve an average error of 0.13 A root mean square deviation compared to true TS. With a confidence scoring model for uncertainty quantification, we approach an accuracy required for reaction rate estimation (2.6 kcal/mol) by only performing quantum chemistry-based optimizations on 14% of the most challenging reactions. We envision the proposed approach to be useful in constructing and pruning large reaction networks with unknown mechanisms." @default.
- W4365600748 created "2023-04-15" @default.
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- W4365600748 date "2023-04-12" @default.
- W4365600748 modified "2023-10-18" @default.
- W4365600748 title "Accurate transition state generation with an object-aware equivariant elementary reaction diffusion model" @default.
- W4365600748 doi "https://doi.org/10.48550/arxiv.2304.06174" @default.
- W4365600748 hasPublicationYear "2023" @default.
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