arXiv:2606.08148cond-mat.mtrl-scics.LG2026-06

用信息匹配主动学习,高效精准设计金属塑性强度预测的原子间势。

Inverse design of bespoke interatomic potentials via active learning by information-matching

论文配图:Inverse design of bespoke interatomic potentials via active learning by information-matching
图 1 · 摘自论文原文
  • 基于信息匹配筛选训练数据,确保参数不确定性达标。
  • 仅需少量数据即可精准预测金属塑性强度与中间性质。
  • 适合需高精度预测复杂材料性能的研究者使用。

原子间势(IPs)使大规模原子模拟成为可能,但其预测可靠性依赖于训练数据选择、不确定度量化及模型表达能力。主动学习(AL)为构建高效准确的IPs提供了理论框架,但多数方法仅降低参数不确定性,未针对特定材料性质优化。信息匹配(IM)方法通过要求训练数据提供的参数空间信息不低于目标不确定度所需,弥补了这一缺陷。本文将IM应用于定制化原子间势,专门预测金属的塑性强度。由于直接模拟塑性强度计算成本高,采用间接策略,以与强度相关的低成本中间性质为目标。该方法在最小数据量下实现精确参数约束,对中间性质和塑性强度均给出精准预测。然而模型误差仍是关键限制,事后不确定性膨胀修正可有效缓解此问题。研究揭示了不确定性感知主动学习在预测复杂材料性质方面的潜力与局限。

原文摘要 · Abstract (English)

Interatomic potentials (IPs) enable large-scale atomistic simulations beyond the reach of first-principles methods, but their predictive reliability depends critically on the selection of training data, quantified uncertainty, and model expressiveness. Active learning (AL) provides a principled framework for constructing efficient and accurate IPs, yet most strategies reduce parameter uncertainty without explicitly accounting for the specific material properties being predicted. The information-matching (IM) approach addresses this limitation by requiring that the selected training data provide at least as much parameter space information as needed to achieve prescribed uncertainty targets for selected quantities of interest (QoIs). Here, we apply IM to develop bespoke IPs specifically tailored for predicting plastic strength in metals. Due to the high computational cost of simulating plastic strength, we employ an indirect IM strategy that targets inexpensive intermediate QoIs that correlate with strength. The IM method enables precise parameter constraints with minimal training data, yielding precise predictions for both the intermediate QoIs and plastic strength. Yet, model error remains a key limitation, and a post hoc uncertainty inflation correction provides a viable means to mitigate this limitation. These findings illustrate both the promise and limits of uncertainty-aware AL for predicting complex material properties.

原子间势主动学习材料预测不确定性建模

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