3 papers
cond-mat.mtrl-sci2026
Autonomous discovery of new structure-plausibility laws for explainable and rapid crystal diagnosis and screening
Zhilong Song, Lixue Cheng
Crystal generators and tool-using agents propose structures faster than density functional theory (DFT) energy and phonon calculations or experiments can assess them. Deciding whic…
cond-mat.mtrl-sci2026
Autonomous heterogeneous catalyst discovery with a self-evolving multi-agent digital twin
Zhilong Song, Zongmin Zhang, Lixue Cheng
Theoretical heterogeneous catalysis promises rapid catalyst discovery, yet computational and machine-learning predictions often deviate from experiment and stay confined to narrow…
cond-mat.mtrl-sci2019
Symbolic Regression Discovery of New Perovskite Catalysts with High Oxygen Evolution Reaction Activity
Baicheng Weng, Zhilong Song, Rilong Zhu +5
Symbolic regression (SR) is an emerging method for building analytical formulas to find models that best fit data sets. Here, SR was used to guide the design of new oxide perovskit…