ASPIRE: Saddle-Point Discovery through Set Prediction and Physical Refinement

תקציר מקורי באנגליתarXiv:2610.10969v1 Announce Type: new Abstract: Predicting thermally activated diffusion and defect evolution with event-driven models requires identifying atomic rearrangement mechanisms and their activation barriers. Discovering the associated saddle points is a major computational bottleneck: multiple rearrangements may originate from one metastable state, while costly local searches can fail or repeatedly converge to the same saddle. To address this challenge, we introduce ASPIRE (Atomistic Saddle-Point Inference with Refinement for Events), a framework that predicts a set of saddle candidates from a single initial atomic environment and refines them through Dimer searches on the original interatomic potential. The framework's equivariant set predictor, Ev-Quiformer, integrates (i) geo