2 papers
physics.chem-ph2026
ECENet: An Edge Cluster Expansion Line-Graph Neural Network
R. Allen LaCour, Teresa Head-Gordon
Machine-learned interatomic potentials (MLIPs) have emerged as a promising alternative to classical force fields and first-principles theory for predicting the properties of chemic…
physics.chem-ph2024
Near Equivalence of Polarizability and Bond Order Flux Metrics for Describing Covalent Bond Rearrangements
Lukas Kim, Teresa Head-Gordon
Identification of the breaking point for the chemical bond is essential for our understanding of chemical reactivity. The current consensus is that a point of maximal electron delo…