Predicting Molecular Energies of Small Organic Molecules with Multifidelity Methods

28 October 2024, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Multifidelity methods in machine learning (ML) have seen an increasing usage for the prediction of quantum chemical properties. These methods, such as ∆-ML and multifidelity ML, have been shown to significantly reduce the computational cost of generating training data. This work implements and analyzes several multifidelity methods including ∆-ML and multifidelity ML for the prediction of electronic molecular energies at DLPNO-CCSD(T) level, i.e., at the level of coupled cluster theory including single and double excitations and perturbative triples corrections. The models for small organic molecules are evaluated not only on the basis of accuracy of prediction, but also on efficiency in terms of the time-cost of generating training data. In addition, the models are evaluated for the prediction of energies for molecules sampled from a public dataset, in particular for atmospherically relevant molecules, isomeric compounds, and highly conjugated complex molecules.

Keywords

Machine Learning
Multifidelity Methods
Energy Prediction

Supplementary materials

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