Preprint
Sep 2026
ECENet: An Edge Cluster Expansion Line-Graph Neural Network
Machine-learned interatomic potentials (MLIPs) have emerged as a promising alternative to classical force fields and first-principles theory for predicting the properties of chemical and material systems. Many MLIPs are graph neural networks with O(3)-equivariant features, whose accuracy comes at substantial computatio...
R. LaCour, Teresa Head-Gordon
· 0 citations