Graph2Mat: universal graph to matrix conversion for electron density prediction
The electron density is a fundamental observable of an atomic system from which all ground-state properties can be computed. As a prediction target for machine learning (ML) models, electron density is often represented on a dense real space grid, which is data heavy, or through density fitting appr...
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| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
IOP Publishing
2025-01-01
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| Series: | Machine Learning: Science and Technology |
| Subjects: | |
| Online Access: | https://doi.org/10.1088/2632-2153/adc871 |
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