Neural network potentials for exploring condensed phase chemical reactivity

Опубликована: Май 7, 2024

Recent advances in machine learning oer powerful tools for exploring complex reaction mechanisms condensed phases via reactive simulations. In this tutorial review, we describe the key challenges associated with simulating reactions phases, introduce neural network potentials and detail how they can be trained. We emphasize importance of active to construct training set, show these force elds integrated enhanced sampling techniques, including transition path sampling. illustrate capabilities new methods a selection applications chemical solution at interfaces.

Язык: Английский

Environmental computational toxicology for screening persistent, bio-accumulative, and toxic chemicals: Progress and perspectives

Chinese Science Bulletin (Chinese Version), Год журнала: 2023, Номер unknown

Опубликована: Июнь 1, 2023

Язык: Английский