Advancements in thermochemical predictions: a multi-output thermodynamics-informed neural network approach
Abstract The Gibbs free energy of an inorganic material represents its maximum reversible work potential under constant temperature and pressure. Its calculation is crucial for understanding material stability, phase transitions, and chemical reactions, thus guiding optimization for diverse applicat...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
BMC
2025-06-01
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| Series: | Journal of Cheminformatics |
| Subjects: | |
| Online Access: | https://doi.org/10.1186/s13321-025-01033-0 |
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