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cond-mat.mtrl-sci2026
AutoDFT: A Closed-Loop Multi-Agent Framework for Autonomous DFT Calculations
Penghui Yang, Zhonghan Zhang, Yue Li +6
Density functional theory (DFT) serves as the basis for computational discovery in materials science and chemistry, yet each calculation demands extensive human effort: adjusting a…
cond-mat.mtrl-sci2026
Autonomous Multi-objective Alloy Design through Simulation-guided Optimization
Penghui Yang, Chendong Zhao, Bijun Tang +11
Alloy discovery is constrained by vast compositional spaces, competing objectives, and prohibitive experimental costs. Although simulations and machine learning have each accelerat…
cond-mat.mtrl-sci2025
MATAI: A Generalist Machine Learning Framework for Property Prediction and Inverse Design of Advanced Alloys
Yanchen Deng, Chendong Zhao, Yixuan Li +10
The discovery of advanced metallic alloys is hindered by vast composition spaces, competing property objectives, and real-world constraints on manufacturability. Here we introduce…