11 citations · 11 across the 6 of their papers we have counts for
4 papers · 1 filter
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…
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…
AdsMind: A Physics-Grounded Multi-Agent System for Self-Correcting Discovery of Adsorption Configurations on Heterogeneous Catalyst Surfaces
Zongmin Zhang, Yuyang Lou, Bowen Zhang +6
Identifying the lowest-energy surface-adsorbate configuration is critical for modeling heterogeneous catalysis, yet exhaustive exploration with ab initio calculations is computatio…
Physics-grounded generative design of inherently stable, novel and controllable crystal structures
Zhilong Song, Qionghua Zhou, Chongyi Ling +3
Generative inverse design is reshaping the discovery of functional crystalline materials. Yet current generative models face challenges in simultaneously achieving stability, novel…