3 papers
physics.chem-ph2026
Autocata: Reaction-network-guided autonomous catalyst screening via capability-centric AI
Ruili Li, Rui Qi, Qingqing Mao +3
Artificial intelligence (AI) has expanded the accessible space for catalyst discovery, yet executing complex screening campaigns still requires constant human intervention to bridg…
physics.chem-ph2026
Reaction-Network-Level Discovery of Ammonia Synthesis Catalysts via Ten-Million-Scale Generative Exploration
Ruili Li, Rui Qi, Shuoqi Zhang +5
Catalyst discovery for ammonia synthesis is inherently a reaction-network challenge because catalytic performance is governed not by a single adsorbed intermediate, but by a surfac…
cond-mat.mtrl-sci2026
ChatMOSP: A Chemistry-Grounded Mobile Agent for Working-State Catalyst Simulations
Sanyang Ye, Rui Qi, Beien Zhu +1
Catalytic nanoparticles restructure dynamically under reaction conditions, so their working morphology and activity are governed by temperature, pressure, and gas composition. Howe…