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Author

Bei-En Zhu

2 papers indexed here

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Open access Sep 2026

Reaction-anchored generative informatics for million-scale CO2 catalyst screening via multi-adsorbate constraints

The rational design of electrocatalysts for multi-electron reaction networks hinges on navigating vast, multidimensional surface-environment spaces defined by coupled variations in composition, coordination topology, and adsorbate configurations. Taking electrochemical carbon dioxide reduction to ethanol as a model cha...

Dong-Jin Tang, Rui-Li Li, Zhi-Di Lei et al. · 0 citations
Preprint Sep 2026

Autocata: Reaction-network-guided autonomous catalyst screening via capability-centric AI

Artificial intelligence (AI) has expanded the accessible space for catalyst discovery, yet executing complex screening campaigns still requires constant human intervention to bridge high-level reaction objectives with underlying computational pipelines. Here, we present Autocata, a knowledge-embedded autonomous agent t...

Rui-Li Li, R. Qi, Q. Mao et al. · 0 citations

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