Surface Hopping Nested Instances Training Set for Excited-state Learning
Abstract Theoretical studies of molecular photochemistry and photophysics are essential for understanding fundamental natural processes but rely on computationally demanding quantum chemical calculations. This complexity limits both direct simulations and the development of machine learning (ML) mod...
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| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2025-07-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-025-05443-5 |
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