Kernel Methods for Quantum Chemistry

Wiktor Pronobis, Klaus Robert Müller

Research output: Chapter in Book/Report/Conference proceedingChapter

Abstract

Kernel ridge regression (KRR) is one of the most popular methods of non-linear regression analysis in quantum chemistry. One of the main ingredients of KRR is the representation of the underlying physical system which mainly determines the performance of predicting quantum-mechanical properties based on KRR. Several such representations have been developed for both, solids and molecules; all of them with different advantages and limitations. These descriptors correspond to a similarity measure between two chemical compounds which is represented by the kernel. As recent approaches define the kernel directly from the underlying physical system, it is important to understand the properties of kernels and how these kernel properties can be used to improve the performance of machine learning models for quantum chemistry. After reviewing key representations of molecules, we provide an intuition on how the choice of the kernel affects the model. This is followed by a more practical guide of two complementary kernel methods, one for supervised and one for unsupervised learning, respectively. Finally, we present a way to gain an understanding about the model complexity by estimating the effective dimensionality induced by the data, the representation, and the kernel.

Original languageEnglish
Title of host publicationLecture Notes in Physics
PublisherSpringer
Pages25-36
Number of pages12
DOIs
Publication statusPublished - 2020

Publication series

NameLecture Notes in Physics
Volume968
ISSN (Print)0075-8450
ISSN (Electronic)1616-6361

ASJC Scopus subject areas

  • Physics and Astronomy (miscellaneous)

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  • Cite this

    Pronobis, W., & Müller, K. R. (2020). Kernel Methods for Quantum Chemistry. In Lecture Notes in Physics (pp. 25-36). (Lecture Notes in Physics; Vol. 968). Springer. https://doi.org/10.1007/978-3-030-40245-7_3