arXiv:2605.09311cs.LGcs.AI2026-05

用非自回归方法让模型快速准确预测离子传输,还能同时学习有无轨迹的数据。

Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor

论文配图:Teaching Molecular Dynamics to a Non-Autoregressive Ionic Transport Predictor
图 1 · 摘自论文原文
  • 引入原子轨迹作为训练时的辅助模态,推理时不依赖序列生成。
  • 在含轨迹数据集上速度提升200倍以上,误差显著低于现有非自回归模型。
  • 适合需要高速预测离子迁移性质的研究者,尤其关注材料动态行为的场景。

与机器学习中广泛研究的静态材料属性不同,离子输运特性本质上是动态的,从静态原子结构快速准确预测这一特性极具挑战性。当前主流方法分子动力学(MD)模拟计算成本过高。近年来基于自回归学习的MD加速方法虽能提升效率,但仍需逐步推断,速度慢且易累积误差;而现有非自回归材料性质预测模型因未充分利用动态信息,精度较低。此外,现有方法通常只能使用含轨迹或不含轨迹的数据集,无法兼顾两者。为此,我们提出一种基于辅助模态学习的非自回归学习框架,在训练时将原子轨迹作为辅助信息,推理时无需依赖轨迹。该方法使模型在不进行序列生成的情况下学习动态特性,并可同时利用两类数据。结果表明,该框架在含轨迹数据集上相比自回归模型提速超过200倍,同时在两类数据集上均显著降低预测误差。代码已公开于 https://github.com/jykim-git/MD。

原文摘要 · Abstract (English)

Unlike most static material properties widely studied in the machine learning literature, ionic transport properties are inherently dynamic, making their fast and accurate prediction from static atomic structures challenging. The current standard approach, molecular dynamics (MD) simulations, suffers from prohibitively high computational cost. Recent autoregressive learning-based MD acceleration methods requiring sequential inference remain slow and prone to error accumulation; in contrast, existing non-autoregressive material property prediction models are less accurate because they fail to exploit dynamics. Moreover, existing methods typically benefit from datasets either with or without atomic trajectories, but not both. To overcome these limitations, we propose a non-autoregressive learning framework based on auxiliary modality learning, which treats atomic trajectories as an auxiliary modality during training but does not require them at inference. This enables the predictor to learn dynamics without sequential inference while benefiting from both types of datasets. As a result, our framework achieves over 200 times speedup compared to autoregressive models on the dataset with atomic trajectories while substantially reducing prediction error relative to non-autoregressive benchmarks across both types of datasets. Our code is available at https://github.com/jykim-git/MD.

分子动力学离子输运非自回归多模态学习

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