Catalyst-Agent: Autonomous heterogeneous catalyst screening with an LLM Agent
The discovery of catalysts for electrochemical applications such as the oxygen reduction reaction (ORR), nitrogen reduction reaction (NRR), and CO2 reduction reaction (CO2RR) remains a central challenge in chemistry and materials science. Machine-learning interatomic potentials (MLIPs) and graph neural network models now accelerate individual adsorption-energy calculations by orders of magnitude relative to density functional theory. However, true large-scale screening is still blocked by human decisions: selecting candidates, constructing slabs, enumerating adsorption sites, interpreting descriptor failures, and choosing follow-up modifications. Here, we introduce Catalyst-Agent, a Model...
| Authors | Achuth Chandrasekhar, Janghoon Ock, Amir Barati Farimani |
|---|---|
| Primary category | cs.CL |
| Published | 1 March 2026 |
| Last updated at source | 13 July 2026 |
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