The DOI matches its Crossref record; 50 of the 50 references it cites were found in a registry or an index.
Electronic spectra from TDDFT and machine learning in chemical space
Open accessAbstract
Due to its favorable computational efficiency, time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite inaccurate. We resolve this issue with machine learning models trained on deviations of reference second-order approximate coupled-cluster (CC2) singles and doubles spectra from TDDFT counterparts, or even from DFT gap. We applied this approach to low-lying singlet-singlet vertical electronic spectra of over 20 000 synthetically feasible small organic molecules with up to eight CONF atoms. The prediction errors decay monotonously as a function of training set size. For a training set of 10 000 molecules, CC2 excitation energies can be reproduced to within ±0.1 eV for the remaining molecules. Analysis of our spectral database via chromophore counting suggests that even higher accuracies can be achieved. Based on the evidence collected, we discuss open challenges associated with data-driven modeling of high-lying spectra and transition intensities.
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MoleculeNet: a benchmark for molecular machine learning
Wu, Z., Ramsundar, B., Feinberg, E. N., Gomes, J., Geniesse, C., Pappu, A. S., Leswing, K., & Pande, V. (2018) · Chemical Science · doi:10.1039/c7sc02664a · Cited by 3,107
Recent advances and applications of machine learning in solid-state materials science
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von Lilienfeld, O. A., Müller, K.-R., & Tkatchenko, A. (2020) · Nature Reviews Chemistry · doi:10.1038/s41570-020-0189-9 · Cited by 369
Self-citationNakata, M., & Shimazaki, T. (2017) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.7b00083 · Cited by 284
Metadata
- Authors
- Ramakrishnan, R., Hartmann, M., Tapavicza, E., & von Lilienfeld, O. A.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2015-08-25
- Volume
- 143
- Issue
- 8
- Pages
- 084111-084111
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W1780364926
- Cited by
- 271
- References
- 50
- FWCI
- 4.08
- Type
- journal article
- Language
- en
- Open access
- bronze
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