most citedSailor2: Sailing in South-East Asia with Inclusive Multilingual LLMs

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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-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…