Abstract
High-fidelity atomistic evolution over long timescales requires more than observing the current crystal configuration. Instantaneous atomistic snapshots are often incomplete: locally similar configurations can correspond to different hidden dynamical contexts, future event preferences, and waiting-time scales. We argue that this snapshot ambiguity makes long-horizon atomistic evolution fundamentally a memory-based world-state restoration problem. To address this, we introduce AtomWorld-Mem, a memory-restored atomistic world model that recovers the latent world state missing from instantaneous crystal snapshots. AtomWorld-Mem treats the evolving alloy as an AtomWorld: spatial encoders write multi-scale atomistic keyframes from dense local topology and sparse long-range defect context, while short-term event memory and long-term structural memory integrate these keyframes across time to restore a future-predictive evolutionary state. The restored state is used to prioritize legal vacancy-mediated events under single-event Kinetic Monte Carlo (KMC) constraints, while event legality, physical execution, and residence-time updates remain governed by the underlying simulator. Empirically, AtomWorld-Mem improves long-horizon atomistic progress under fixed microscopic event budgets while maintaining high-fidelity evolution across energetic, structural, and vacancy-transport observables. It further transfers zero-shot across diverse unseen alloy-temperature AtomWorlds, suggesting that the learned memory-restoration mechanism captures reusable principles of hidden-state inference rather than a system-specific local energy heuristic. These results position memory-restored world-state modeling as a promising route toward efficient, physically grounded, and transferable atomistic evolution.
Abstract (translated)
URL
https://arxiv.org/abs/2609.31133
