arXiv:2502.16984cond-mat.mtrl-scics.LG2025-02被引 8

用主动学习融合晶体生成与原子模型,提升逆向材料设计效率。

Active Learning for Conditional Inverse Design with Crystal Generation and Foundation Atomic Models

  • 通过主动学习迭代优化晶体生成模型,以目标性能驱动改进。
  • 使用Con-CDVAE生成结构,MACE-MP-0评估体模量,准确率持续提升。
  • 框架通用性强,适合各类生成模型与原子模型组合应用。

人工智能正在重塑材料科学,推动理论发展与加速新材料发现。近年来,晶体生成模型(用于设计具有特定性质的晶体结构)和基础原子模型(FAMs,可捕捉元素周期表中原子间相互作用)的进步显著提升了逆向材料设计能力。然而,如何高效整合二者仍是一个开放挑战。本文提出一种主动学习框架,将晶体生成模型与基础原子模型结合,以提升逆向设计的精度与效率。以Con-CDVAE生成候选晶体结构,利用MACE-MP-0 FAM作为高通量体模量评估工具,通过迭代主动学习,证明了Con-CDVAE在生成目标性能晶体方面准确率逐步提升,凸显了基于性质驱动的微调策略的有效性。该框架具备通用性,可适配不同晶体生成模型与基础原子模型,为人工智能驱动的材料发现提供可扩展解决方案。通过连接生成建模与原子尺度模拟,本工作为更精确、高效的逆向材料设计开辟了新路径。

原文摘要 · Abstract (English)

Artificial intelligence (AI) is transforming materials science, enabling both theoretical advancements and accelerated materials discovery. Recent progress in crystal generation models, which design crystal structures for targeted properties, and foundation atomic models (FAMs), which capture interatomic interactions across the periodic table, has significantly improved inverse materials design. However, an efficient integration of these two approaches remains an open challenge. Here, we present an active learning framework that combines crystal generation models and foundation atomic models to enhance the accuracy and efficiency of inverse design. As a case study, we employ Con-CDVAE to generate candidate crystal structures and MACE-MP-0 FAM as one of the high-throughput screeners for bulk modulus evaluation. Through iterative active learning, we demonstrate that Con-CDVAE progressively improves its accuracy in generating crystals with target properties, highlighting the effectiveness of a property-driven fine-tuning process. Our framework is general to accommodate different crystal generation and foundation atomic models, and establishes a scalable approach for AI-driven materials discovery. By bridging generative modeling with atomic-scale simulations, this work paves the way for more accurate and efficient inverse materials design.

逆向设计晶体生成主动学习原子模型

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