Automatic graph representation algorithm for heterogeneous catalysis
One of the most appealing aspects of machine learning for material design is its high throughput exploration of chemical spaces, but to reach the ceiling of machine learning-aided exploration, more than current model architectures and processing algorithms are required. New architectures such as gra...
| Main Authors: | , , , , |
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| Format: | Article |
| Language: | English |
| Published: |
AIP Publishing LLC
2023-09-01
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| Series: | APL Machine Learning |
| Online Access: | http://dx.doi.org/10.1063/5.0140487 |