works on
adsorption energy 1catalyst discovery 1contrastive learning 1generative models 1slab-to-bulk retrieval 1

From the 1 of 2 linked papers with an AI index.

collaborators
Showing cond-mat.mtrl-sciShow all

1 paper · 1 filter

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…