Atomistic Intelligence Lab
Agent-Driven Materials Discovery

AI infrastructure for catalysis and energy materials.

Research Journey

2021 — 2026

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Our Research Stack

Atomistic Intelligence Lab builds toward an Agent-Driving Lab (ADL): a research system in which agents coordinate hypotheses, simulations, and validation across multiple materials applications. Our stack combines efficient and standardized MLIPs, agent orchestration, realistic modeling, and close collaboration with experimental groups.

AI Infrastructure

We build, distill, and benchmark atomistic foundation models so autonomous research systems have fast and trustworthy computational engines.

ARK · npj Comput. Mater. (2026)
CatBench · Cell Rep. Phys. Sci. (2025)
ML potentials in catalysis · Chem. Eng. J. (2024)

Toward an Agent-Driving Lab

We develop agents that coordinate candidate generation, simulation, evaluation, and experimental feedback while researchers define the questions worth pursuing.

CatAgent · ICLR AI4Mat (2026)
ASE-Bench · Live leaderboard (2026)

Realistic Modeling of Chemical Systems

We model operando restructuring, support interactions, and lattice-oxygen exchange at realistic scales, then confront predictions with spectroscopy and synthesis.

Ceria nanoarchitecture · Nat. Commun. (2026)
Pt single atoms on ceria · Nat. Commun. (2026)
Realistic single-atom catalysts · ACS Energy Lett. (2025)

Selected Publications

(27+ peer-reviewed papers)

High-performance gas sensors through predictive material design

Kim, G.†, Shin, H.†, Choung, S.†, D'Andria, M., Han, J. W.*, Güntner, A.*

Nature Sensors, 1, 767–775 (2026)

Hierarchical ceria nanoarchitecture enabling accelerated lattice oxygen activation for efficient redox reactions

Choung, S.†, Kim, Y.†, Jang, M. G.†, Cho, G. H., Kang, D., Lee, T., Lee, D., Han, S., Seo, B., Park, W., Kim, M., Seo, O., Watanabe, T., Kumara, L. S. R., Matsumura, D., Kim, T. Y., Kim, J. H., Kim, J., Han, J. W.*

Nature Communications, 17, 5868 (2026)

Understanding oxygen transfer on ceria with Pt single atoms for surface reaction

Choi, Y.†, Choung, S.†, Han, J.†, Hwang, J., Jin, H., Kim, Y., Kim, J., Park, J. Y.*, Han, J. W.*, Lee, H.*

Nature Communications, 17, 298 (2026)

From Atomic Motif to Realistic Single Atom Catalysts through Machine Learning Interatomic Potentials

Choung, S.†, Kim, M.†, Moon, J.†, Han, J. W.*

ACS Energy Letters, 10, 6288-6296 (2025)

Highly Durable Rh Single Atom Catalyst Modulated by Surface Defects on Fe-Ce Oxide Solid Solution

Kim, G., Choung, S., Hwang, J., Choi, Y., Kim, S., Shin, D., Han, J. W.*, Lee, H.*

Angew. Chem. Int. Ed., 64, e202421218 (2025)

View All Publications

Join Us

Graduate students, postdocs, and undergrads all welcome. No simulation experience required.

No formal deadline. Positions open until filled.