ArticleJournal of chemical theory and computation2025
Computing Excited States of Molecules Using Normalizing Flows.
Article in Journal of chemical theory and computation, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Adaptive Vibrational CoordinatesJournal of chemical theory and computation · 2026Article
- Unveiling hidden intermediate states in protein folding with AI-based conditional transition clustering.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Computing Excited States of Molecules Using Normalizing Flows.Journal of chemical theory and computation · 2025Article
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Authors and funding
6 authors.
Funding
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Abstract
Calculations of highly excited and delocalized molecular vibrational states are computationally challenging tasks, which strongly depend on the choice of coordinates for describing vibrational motions. We introduce a new method that leverages normalizing flows, i.e, parametrized invertible functions, to learn optimal vibrational coordinates that satisfy the variational principle. This approach produces coordinates tailored to the vibrational problem at hand, significantly increasing the accuracy and enhancing the basis set convergence of the calculated energy spectrum. The efficiency of the method is demonstrated in calculations of the 100 lowest excited vibrational states of H
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Registered trials
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