The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Finding Density Functionals with Machine Learning
Open accessAbstract
Machine learning is used to approximate density functionals. For the model problem of the kinetic energy of noninteracting fermions in 1D, mean absolute errors below 1 kcal/mol on test densities similar to the training set are reached with fewer than 100 training densities. A predictor identifies if a test density is within the interpolation region. Via principal component analysis, a projected functional derivative finds highly accurate self-consistent densities. The challenges for application of our method to real electronic structure problems are discussed.
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Generalized Gradient Approximation Made Simple
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Gaussian Processes for Machine Learning
Rasmussen, C. E., & Williams, C. K. I. (2005) · doi:10.7551/mitpress/3206.001.0001 · Cited by 11,705
Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning
Rupp, M., Tkatchenko, A., Müller, K.-R., & von Lilienfeld, O. A. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.058301 · Cited by 2,312
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Machine learning for molecular and materials science
Butler, K. T., Davies, D. W., Cartwright, H., Isayev, O., & Walsh, A. (2018) · Nature · doi:10.1038/s41586-018-0337-2 · Cited by 4,968
Methods for interpreting and understanding deep neural networks
Montavon, G., Samek, W., & Müller, K.-R. (2018) · Digital Signal Processing · doi:10.1016/j.dsp.2017.10.011 · Cited by 2,665
Self-citationRecent advances and applications of machine learning in solid-state materials science
Schmidt, J., Marques, M. R. G., Botti, S., & Marques, M. A. L. (2019) · npj Computational Materials · doi:10.1038/s41524-019-0221-0 · Cited by 2,607
Machine learning in materials informatics: recent applications and prospects
Ramprasad, R., Batra, R., Pilania, G., Mannodi-Kanakkithodi, A., & Kim, C. (2017) · npj Computational Materials · doi:10.1038/s41524-017-0056-5 · Cited by 1,945
Unke, O. T., Chmiela, S., Sauceda, H. E., Gastegger, M., Poltavsky, I., Schütt, K. T., Tkatchenko, A., & Müller, K.-R. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c01111 · Cited by 1,647
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Metadata
- Authors
- Snyder, J. C., Rupp, M., Hansen, K., Müller, K.-R., & Burke, K.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2012-06-19
- Volume
- 108
- Issue
- 25
- Pages
- 253002-253002
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2020786104
- Cited by
- 644
- References
- 6
- FWCI
- 6.52
- Type
- journal article
- Language
- en
- Open access
- green
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