arxivcs.LGcond-mat.mtrl-sci2026-07-13
CatRetriever: Contrastive Representation Learning for Slab-to-Bulk Retrieval in Generative Catalyst Discovery
Jungho Oh, Woosung Kim, Dong Hyeon Mok, Jonggeol Na, Seoin Back
Inverse design is an emerging data-driven paradigm for efficiently navigating vast chemical spaces to discover new materials with targeted properties, and in the context of heterogeneous catalysis, surface generative models have recently advanced this goal by directly generating…