most citedMaterials Discovery with Extreme Properties via Reinforcement Learning-Guided Combinatorial Chemistry

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cond-mat.mtrl-sci2026

Catalyst Diffusion Transformer: Generative Inverse Design of Heterogeneous Catalysts

Hayoung Doo, Dong Hyeon Mok, Seoin Back +1

The vast chemical design space and complex, interdependent design variables make catalyst discovery for targeted properties highly labor- and resource-intensive. Although generativ…