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cs.LG2024
Self-consistent Validation for Machine Learning Electronic Structure
Gengyuan Hu, Gengchen Wei, Zekun Lou +4
Machine learning has emerged as a significant approach to efficiently tackle electronic structure problems. Despite its potential, there is less guarantee for the model to generali…
cs.LG2024
Revealing Decurve Flows for Generalized Graph Propagation
Chen Lin, Liheng Ma, Yiyang Chen +3
This study addresses the limitations of the traditional analysis of message-passing, central to graph learning, by defining {\em \textbf{generalized propagation}} with directed and…