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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
Discovering physical mechanisms from experiment-simulation mismatches
Yue Li, Penghui Yang, Yushan Xiao +7
Scientific discovery often begins where observation and prediction disagree. As computation and machine learning survey chemical space, experiment-simulation mismatches are exposed…