The DOI matches its Crossref record; 65 of the 65 references it cites were found in a registry or an index.
Perspective: Machine learning potentials for atomistic simulations
Abstract
Nowadays, computer simulations have become a standard tool in essentially all fields of chemistry, condensed matter physics, and materials science. In order to keep up with state-of-the-art experiments and the ever growing complexity of the investigated problems, there is a constantly increasing need for simulations of more realistic, i.e., larger, model systems with improved accuracy. In many cases, the availability of sufficiently efficient interatomic potentials providing reliable energies and forces has become a serious bottleneck for performing these simulations. To address this problem, currently a paradigm change is taking place in the development of interatomic potentials. Since the early days of computer simulations simplified potentials have been derived using physical approximations whenever the direct application of electronic structure methods has been too demanding. Recent advances in machine learning (ML) now offer an alternative approach for the representation of potential-energy surfaces by fitting large data sets from electronic structure calculations. In this perspective, the central ideas underlying these ML potentials, solved problems and remaining challenges are reviewed along with a discussion of their current applicability and limitations.
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Self-citationMachine Learning for Molecular Simulation
Noé, F., Tkatchenko, A., Müller, K.-R., & Clementi, C. (2020) · Annual Review of Physical Chemistry · doi:10.1146/annurev-physchem-042018-052331 · Cited by 956
Four Generations of High-Dimensional Neural Network Potentials
Behler, J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00868 · Cited by 873
Self-citationCombining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Keith, J. A., Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., & Tkatchenko, A. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.1c00107 · Cited by 849
The MLIP package: moment tensor potentials with MPI and active learning
Novikov, I. S., Gubaev, K., Podryabinkin, E. V., & Shapeev, A. V. (2021) · Machine Learning: Science and Technology · doi:10.1088/2632-2153/abc9fe · Cited by 587
Metadata
- Authors
- Behler, J.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2016-11-01
- Volume
- 145
- Issue
- 17
- Pages
- 170901-170901
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2547447472
- Cited by
- 1,448
- References
- 65
- FWCI
- 32.60
- Type
- journal article
- Language
- en
- Open access
- closed
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