Mueller, Carolin;
Srsen, Stepan;
Bachmair, Brigitta;
Crespo-Otero, Rachel;
Li, Jingbai;
Mausenberger, Sascha;
Pinheiro, Max;
... Westermayr, Julia; + view all
(2025)
Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.
Chemical Science
, 16
(38)
, Article 17542. 10.1039/d5sc05579b.
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Abstract
Exploring molecular excited states holds immense significance across organic chemistry, chemical biology, and materials science. Understanding the photophysical properties of molecular chromophores is crucial for designing nature-inspired functional molecules, with applications ranging from photosynthesis to pharmaceuticals. Non-adiabatic molecular dynamics simulations are powerful tools to investigate the photochemistry of molecules and materials, but demand extensive computing resources, especially for complex molecules and environments. To address these challenges, the integration of machine learning has emerged. Machine learning algorithms can be used to analyse vast datasets and accelerate discoveries by identifying relationships between geometrical features and ground as well as excited-state properties. However, challenges persist, including the acquisition of accurate excited-state data and managing the complexity of the data. This article provides an overview of recent and best practices in machine learning for non-adiabatic molecular dynamics, focusing on pre-processing, surface fitting, and post-processing of data.
| Type: | Article |
|---|---|
| Title: | Machine learning for nonadiabatic molecular dynamics: best practices and recent progress |
| Location: | England |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d5sc05579b |
| Publisher version: | https://doi.org/10.1039/d5sc05579b |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence, https://creativecommons.org/licenses/by-nc/3.0/. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10221140 |
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