AtomWorld-Mirror: Macro-Step World Modeling of Critical Evolution Backbones for Materials Dynamics
Abstract
Atomistic simulation is a fundamental tool for studying long-term materials evolution, from diffusion and defect dynamics to interfacial reactions and fracture. Yet conventional simulators typically advance at microscopic resolution, spending substantial computation on low-impact local updates before reaching structurally consequential states, an evolutionary-resolution bottleneck that limits long-horizon simulation. We propose AtomWorld-Mirror, a time-aware macro-step world model for the critical evolution backbone of atomic systems. For Step-Wise atomistic simulation, AtomWorld-Mirror distills short micro-event segments into physically reachable transitions between key states, jointly predicting sparse structural edits and accumulated physical time through latent macro-step dynamics. Local reachability, inventory conservation, and continuous-time consistency constrain each transition. By amortizing local atomic physics into a reusable latent macro model and replacing explicit micro-event replay with macro-step inference, this formulation provides a path toward substantially faster prediction of long-term materials evolution while preserving structural validity and time semantics. Across five atomic systems, spanning Cu-rich RPV steel irradiation aging, Cu-Zr metallic glass, and Li3N-based anti-perovskite solid electrolyte, macro-step inference delivers a speed up of 103 to 104 times over event-by-event simulation.
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BibTeX
@misc{pan2026atomworldmirror,
title = {{AtomWorld-Mirror: Macro-Step World Modeling of Critical Evolution Backbones for Materials Dynamics}},
author = {Ziming Pan and Ruge Zhang and Haozhi Han and Junkai Zhou and Xingyuan Chen and Yifeng Chen and Yunquan Zhang and Ting Cao and Yunxin Liu and Kun Li},
howpublished = {arXiv},
year = {2026},
month = oct,
doi = {10.48550/arxiv.2610.11527},
eprint = {2610.11527},
archivePrefix = {arXiv},
url = {https://arxiv.org/abs/2610.11527},
}
RIS
TY - UNPB
TI - AtomWorld-Mirror: Macro-Step World Modeling of Critical Evolution Backbones for Materials Dynamics
AU - Ziming Pan
AU - Ruge Zhang
AU - Haozhi Han
AU - Junkai Zhou
AU - Xingyuan Chen
AU - Yifeng Chen
AU - Yunquan Zhang
AU - Ting Cao
AU - Yunxin Liu
AU - Kun Li
PY - 2026
DA - 2026/10/10
PB - arXiv
DO - 10.48550/arxiv.2610.11527
UR - https://arxiv.org/abs/2610.11527
AB - Atomistic simulation is a fundamental tool for studying long-term materials evolution, from diffusion and defect dynamics to interfacial reactions and fracture. Yet conventional simulators typically advance at microscopic resolution, spending substantial computation on low-impact local updates before reaching structurally consequential states, an evolutionary-resolution bottleneck that limits long-horizon simulation. We propose AtomWorld-Mirror, a time-aware macro-step world model for the critical evolution backbone of atomic systems. For Step-Wise atomistic simulation, AtomWorld-Mirror distills short micro-event segments into physically reachable transitions between key states, jointly predicting sparse structural edits and accumulated physical time through latent macro-step dynamics. Local reachability, inventory conservation, and continuous-time consistency constrain each transition. By amortizing local atomic physics into a reusable latent macro model and replacing explicit micro-event replay with macro-step inference, this formulation provides a path toward substantially faster prediction of long-term materials evolution while preserving structural validity and time semantics. Across five atomic systems, spanning Cu-rich RPV steel irradiation aging, Cu-Zr metallic glass, and Li_3N-based anti-perovskite solid electrolyte, macro-step inference delivers a speed up of 10^3 to 10^4 times over event-by-event simulation.
ER -