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insight - Enhancements in GNNs for Catalyst Design
PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design
The authors propose PhAST, a framework enhancing GNNs for catalyst design by improving graph creation, atom representations, and energy prediction heads. These enhancements lead to significant improvements in accuracy and scalability.
PhAST: Physics-Aware, Scalable, and Task-Specific GNNs for Accelerated Catalyst Design
Machine learning innovations in PhAST improve energy efficiency and scalability for accelerated catalyst design.
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