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cs.LG2026★ 2 cited
A recipe for scalable attention-based MLIPs: unlocking long-range accuracy with all-to-all node attention
Eric Qu, Brandon M. Wood, Aditi S. Krishnapriyan +1
Machine-learning interatomic potentials (MLIPs) have advanced rapidly, with many top models relying on strong physics-based inductive biases. However, as models scale to larger sys…
cs.LG2026★ 1 cited
From Evaluation to Design: Using Potential Energy Surface Smoothness Metrics to Guide Machine Learning Interatomic Potential Architectures
Ryan Liu, Eric Qu, Tobias Kreiman +2
Machine Learning Interatomic Potentials (MLIPs) sometimes fail to reproduce the physical smoothness of the quantum potential energy surface (PES), leading to erroneous behavior in…