Oles Isaev team developed a new version of his ANI-type network for modelling reaction pathways. Also, some transition state search algorithm was implemented.
#NNforQC #deeplearning #reaction
https://chemrxiv.org/engage/chemrxiv/article-details/685505c9c1cb1ecda0f701de
ChemRxiv
AIMNet2-rxn: A Machine Learned Potential for Generalized Reaction Modeling on a Millions-of-Pathways Scale | ChemRxiv
Mechanistic modeling of chemical transformations offers a compelling basis for understanding
reactivity and allows for prediction of reaction outcomes before attempting experiments.
Despite progress in machine learned interatomic potentials (MLIPs), we ...
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