Training models using forces computed by stochastic electronic structure methods

Journal Article · 14 March 2024 · Electronic Structure

DOI: https://doi.org/10.1088/2516-1075/ad2eb0 · OSTI ID:2323949

Ceperley, David M. ; Jensen, Scott ; Yang, Yubo ; Niu, Hongwei; Pierleoni, Carlo ; Holzmann, Markus

Abstract Quantum Monte Carlo (QMC) can play a very important role in generating accurate data needed for constructing potential energy surfaces. We argue that QMC has advantages in terms of a smaller systematic bias and an ability to cover phase space more completely. The stochastic noise can ease the training of the machine learning model. We discuss how stochastic errors affect the generation of effective models by analyzing the errors within a linear least squares procedure, finding that there is an advantage to having many relatively imprecise data points for constructing models. We then analyze the effect of noise on a model of many-body silicon finding that noise in some situations improves the resulting model. We then study the effect of QMC noise on two machine learning models of dense hydrogen used in a recent study of its phase diagram. The noise enables us to estimate the errors in the model. We conclude with a discussion of future research problems.

• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• OSTI ID: 2323949
• Alternate ID(s): OSTI ID: 2316069
• Journal Information: Electronic Structure, Journal Name: Electronic Structure Journal Issue: 1 Vol. 6; ISSN 2516-1075
• Publisher: IOP PublishingCopyright Statement
• Country of Publication: United Kingdom
• Language: English