Our lab aims to accelerate discovery in chemistry and materials science by integrating AI, automation, and molecular simulation. A central focus is the development of self-driving laboratories that autonomously design, perform, and analyze experiments to efficiently explore complex chemical and materials spaces. In parallel, we develop AI methods that connect experimental observations with theoretical predictions, helping to close the longstanding gap between computational models and real-world laboratory systems. By combining data-driven learning, chemistry/physics-based modeling, and autonomous experimentation in a closed-loop framework, our research seeks to establish a new paradigm for AI-native scientific discovery and enable faster, more reliable development of advanced materials and chemical technologies.

• Ph. D., in Materials Science and Engineering, KAIST, Republic of Korea, 2001-2005
• M.S., in Materials Science and Engineering, Hanyang University, Republic of Korea, 1999-2001
• B.S., in Materials Science and Engineering, Hanyang University, Republic of Korea, 1995-1999

• Head, Computation Science Research Center, KIST, 2020-2026
• Senior/Principal Research Scientist, KIST, 2013-2026
• Senior Research Scientist, KRISS, 2009-2013
• Visitor/Postdoctoral Scholar, California Institute of Technology, 2005-2009

1. “SPACESHIP: Autonomous Mapping of Hardware-dependent Synthesizable Space in Solution-Phase Gold Nanomaterials”, J. Am. Chem. Soc., 2026, 148, 19170.
2. “Ligand-Driven Tuning of Adsorption Energy in Nanocrystals for High-Performance H2O2 Electrosynthesis”, J. Am. Chem. Soc., 2026, 148, 9268.
3. “Mesoporous Boron-Doped Carbon with Curved B4C Active Sites for Highly Efficient H2O2 Electrosynthesis in Neutral Media and Air-Supplied Environments”, Adv. Mater. 2025, 37, 2415712.
4. “Mechanochemical Ammonia Synthesis Enhanced by Silicon Nitride as a Defect-Inducing Physical Promoter”, Nat. Commun. 2025, 16, 5703.
5. “OCTOPUS: Operation Control System for Task Optimization and Job Parallelization via User-Optimal Scheduler”, Nat. Commun. 2024, 15, 9669.
6. “Bespoke Metal Nanoparticle Synthesis at Room Temperature and Discovery of Chemical Knowledge on Nanoparticle Growth Via Autonomous Experiments”, Adv. Funct. Mater., 2024, 34, 2312561. (Front Cover)