adsorption energy 1catalyst discovery 1contrastive learning 1generative models 1slab-to-bulk retrieval 1
From the 1 of 2 linked papers with an AI index.
2 papers
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…
cs.LG2026
CatRetriever: Contrastive Representation Learning for Slab-to-Bulk Retrieval in Generative Catalyst Discovery
Jungho Oh, Woosung Kim, Dong Hyeon Mok +2
The paper introduces CatRetriever, a contrastive representation learning model that maps catalyst slab structures to their corresponding bulk crystals, enabling accurate retrieval…