Bias in Universal Machine-Learned Interatomic Potentials and Its Effects on Fine-Tuning

Journal of Chemical Theory and Computation 2026 Open access

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Authors: Nicolas Wong, Julia H. Yang

DOI: 10.1021/acs.jctc.6c00425

Cited by: 1

References: 84

Abstract

-residual analysis, which are useful as a proxy for epistemic uncertainty for larger simulations.

Machine Learning in Materials Science Quantum many-body systems Advanced Graph Neural Networks

References 84