The DOI matches its Crossref record; 240 of the 240 references it cites were found in a registry or an index.
Quantum Chemistry in the Age of Machine Learning
Open accessAbstract
As the quantum chemistry (QC) community embraces machine learning (ML), the number of new methods and applications based on the combination of QC and ML is surging. In this Perspective, a view of the current state of affairs in this new and exciting research field is offered, challenges of using machine learning in quantum chemistry applications are described, and potential future developments are outlined. Specifically, examples of how machine learning is used to improve the accuracy and accelerate quantum chemical research are shown. Generalization and classification of existing techniques are provided to ease the navigation in the sea of literature and to guide researchers entering the field. The emphasis of this Perspective is on supervised machine learning.
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Cites
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Cited by
Four Generations of High-Dimensional Neural Network Potentials
Behler, J. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00868 · Cited by 873
Machine Learning Methods for Small Data Challenges in Molecular Science
Dou, B., Zhu, Z., Merkurjev, E., Ke, L., Chen, L., Jiang, J., Zhu, Y., Liu, J., Zhang, B., & Wei, G.-W. (2023) · Chemical Reviews · doi:10.1021/acs.chemrev.3c00189 · Cited by 499
Machine learning potential era of zeolite simulation
Ma, S., & Liu, Z.-P. (2022) · Chemical Science · doi:10.1039/d2sc01225a · Cited by 57
Duan, C., Chen, S., Taylor, M. G., Liu, F., & Kulik, H. J. (2021) · Chemical Science · doi:10.1039/d1sc03701c · Cited by 40
Nakanishi, E., Nishikubo, R., Ishiwari, F., Nakamura, T., Wakamiya, A., & Saeki, A. (2022) · ACS Materials Letters · doi:10.1021/acsmaterialslett.2c00229 · Cited by 16
Metadata
- Authors
- Dral, P. O.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2020-03-03
- Volume
- 11
- Issue
- 6
- Pages
- 2336-2347
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W3010488723
- Cited by
- 417
- References
- 240
- FWCI
- 26.66
- Type
- journal article
- Language
- en
- Open access
- green
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