Robustness of Local Predictions in Atomistic Machine Learning Models.

ABSTRACT: Machine learning (ML) models for molecules and materials commonly rely on a decomposition of the global target quantity into local, atom-centered contributions. This approach is convenient from a computational perspective, enabling large-scale ML-driven simulations with a linear-scaling cost and also allows for the identification and posthoc interpretation of contributions from individual chemical environments and motifs to complicated macroscopic properties. However, even though practical justifications exist for the local decomposition, only the global quantity is rigorously defined. Thus, when the atom-centered contributions are used, their sensitivity to the training strategy or the model architecture should be carefully considered. To this end, we introduce a quantitative metric, whic

SUBMITTER: Chong S 

PROVIDER: S-EPMC10688186 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature