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Chapter 12 - Neural network potentials by Jinzhe Zeng & Liqun Cao & Tong Zhu is a nonfiction available to read on EtoBox.

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This is not a book; it is Chapter 12 (16 pages) of a book.Conclusions and outlook (page 290)In this chapter, we introduce the basic concepts and ideas that about the construction andusage of NNP from a beginner’s perspective. In the past years, machine learning-based mo-lecular dynamics simulations have gained significant developments and advances that havechanged the research paradigm throughout the theoretical chemistry community. Quantum Chemistry in the Age of Machine Learning, (2023) 279-294. doi:10.1016/B978-0-323-90049-2.00001-9AbstractRecently, artificial neural network-based methods for the construction of potential energy surfaces and mo-lecular dynamics (MD) simulations based on them have been increasingly used in the field of theoretical chem-istry. The neural network potentials (NNP) strike a good balance between accuracy and computationalefficiency relative to quantum chemical calculations and MD simulations based on classical force fields. Thus,NNP is becoming a powerful tool for studying the structure and function of molecules. In this chapter, weintroduce the basic theory of NNP. The construction steps and the usage of NNP are also introduced in detailwith the MD s

Who reads Chapter 12 - Neural network potentials?

Author

Jinzhe Zeng & Liqun Cao & Tong Zhu

Publisher

Elsevier - Health Sciences Division

Published

2022

Language

EN

ISBN

9780323900492

Category

nonfiction

Updated

2026-03-24