arXiv:2511.10108cond-mat.mtrl-scics.AI2025-11

MATAI用AI快速设计轻质高强度合金,仅7步就找到优于商用材料的新配方。

MATAI: A Generalist Machine Learning Framework for Property Prediction and Inverse Design of Advanced Alloys

  • 整合数据库与深度学习,直接从成分预测密度、强度等多性能。
  • 在钛合金中7次迭代即实现密度<4.45克/立方厘米、强度>1000兆帕、延伸率>5%。
  • 适合材料研发人员加速设计,兼顾制造可行性与多目标优化。

先进金属合金的发现受限于巨大的成分空间、相互竞争的性能目标以及实际可制造性约束。本文提出MATAI,一个通用的机器学习框架,用于铸态合金的性能预测与逆向设计。MATAI融合了精选合金数据库、基于深度神经网络的性能预测器、考虑约束的优化引擎,以及迭代的AI-实验反馈回路。该框架通过多任务学习和物理启发的归纳偏置,直接从成分预测关键力学性能,包括密度、屈服强度、抗拉强度和延伸率。合金设计被建模为带约束的优化问题,并采用双层方法结合局部搜索与符号约束规划求解。我们在典型的轻质结构材料钛基合金体系上验证了MATAI的能力,仅经七轮迭代即迅速识别出同时满足密度低于4.45 g/cm³、强度高于1000 MPa且延展性超过5%的候选材料。实验验证表明,MATAI设计的合金性能优于商用参考材料如TC4,展示了该框架在真实设计约束下加速发现轻质高强材料的巨大潜力。

原文摘要 · Abstract (English)

The discovery of advanced metallic alloys is hindered by vast composition spaces, competing property objectives, and real-world constraints on manufacturability. Here we introduce MATAI, a generalist machine learning framework for property prediction and inverse design of as-cast alloys. MATAI integrates a curated alloy database, deep neural network-based property predictors, a constraint-aware optimization engine, and an iterative AI-experiment feedback loop. The framework estimates key mechanical propertie, sincluding density, yield strength, ultimate tensile strength, and elongation, directly from composition, using multi-task learning and physics-informed inductive biases. Alloy design is framed as a constrained optimization problem and solved using a bi-level approach that combines local search with symbolic constraint programming. We demonstrate MATAI's capabilities on the Ti-based alloy system, a canonical class of lightweight structural materials, where it rapidly identifies candidates that simultaneously achieve lower density (<4.45 g/cm3), higher strength (>1000 MPa) and appreciable ductility (>5%) through only seven iterations. Experimental validation confirms that MATAI-designed alloys outperform commercial references such as TC4, highlighting the framework's potential to accelerate the discovery of lightweight, high-performance materials under real-world design constraints.

合金设计机器学习逆向设计

Thank you to arXiv for use of its open access interoperability. PaperDance 不是 arXiv 官方产品;中文卡片由大模型生成,请以原文为准。