3 papers
cond-mat.mtrl-sci2026
Symbolic Predicate-Guided Language Agents for Inverse Design of Perovskite Oxides
Dong Hyeon Mok, Seoin Back, Victor Fung +1
Efficient discovery of high-performance materials has been pursued through a variety of data- and AI-driven strategies, among which inverse design, generating materials from desire…
cs.LG2026
Toward Controllable Catalyst Inverse Design via Large-Scale Autoregressive Pretraining
Dong Hyeon Mok, Jonggeol Na, Seoin Back
Inverse design of heterogeneous catalysts remains challenging because catalyst surfaces exhibit substantial structural complexity with coupled surface-adsorbate interactions across…
cond-mat.mtrl-sci2026
Reasoning-Driven Design of Single Atom Catalysts via a Multi-Agent Large Language Model Framework
Dong Hyeon Mok, Seoin Back, Victor Fung +1
Large language models (LLMs) are becoming increasingly applied beyond natural language processing, demonstrating strong capabilities in complex scientific tasks that traditionally…