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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…