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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…
cond-mat.mtrl-sci2025
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…