Effects of aleatoric and epistemic errors in reference data on the learnability and quality of NN-based potential energy surfaces-Reference-Cited by-同舟云学术

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Effects of aleatoric and epistemic errors in reference data on the learnability and quality of NN-based potential energy surfaces

Published:2024-06 Issue:1 Volume:2 Page:100033
ISSN:2949-7477
Container-title:Artificial Intelligence Chemistry
language:en
Short-container-title:Artificial Intelligence Chemistry

Author:

Goswami Sugata^ORCID,Käser Silvan,Bemish Raymond J.,Meuwly Markus

Publisher

Elsevier BV

Reference47 articles.

1. Machine learning force fields;Unke;Chem. Rev.,2021

2. Neural network potential energy surfaces for small molecules and reactions;Manzhos;Chem. Rev.,2021

3. Machine learning for chemical reactions;Meuwly;Chem. Rev.,2021

4. Statistical Learning Theory;Vapnik,1998

5. The C(3P) + NO(X2Π) → O(3P) + CN(X2Σ+), N(2D)/N(4S) + CO(X1Σ+) reaction: Rates, branching ratios, and final states from 15 K to 20 000 K;Koner;J. Chem. Phys.,2018

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