Machine learning models for atom-diatom reactions across isotopologues

Autor:	Julian, Daniel, Koots, Rian, Pérez-Ríos, Jesùs
Rok vydání:	2024
Předmět:	Physics - Chemical Physics Physics - Computational Physics
Druh dokumentu:	Working Paper
Popis:	This work shows that feed-forward neural networks can predict the final ro-vibrational state distributions of inelastic and reactive processes of the reaction of Ca $+$ H2 $\rightarrow$ CaH $+$ H in the hyperthermal regime, relevant for buffer gas chemistry. Furthermore, these models can be extended to the isotopologues of the reaction involving deuterium and tritium. In addition, we develop a neural network model that can learn across the chemical space based on the isotopologues of hydrogen. The model can predict the outcome of a reaction whose reactants have never been seen. This is done by training on the Ca $+$ H2 and Ca $+$ T2 reactions and subsequently predicting the Ca $+$ D2 reaction. Comment: 11 pages, 8 figures
Databáze:	arXiv
Externí odkaz:	http://arxiv.org/abs/2407.01485 Zobrazit plný text záznamu View this record from Arxiv