Chun research group

Computational Materials Intelligence Lab계산 소재 지능 연구실

We are a computational research group working at the interface of artificial intelligence and atomistic simulations, with a focus on the predictive design of functional materials. We develop AI-accelerated computational frameworks that enable efficient exploration of complex materials design spaces.

인공지능과 계산과학 기반 모델링 및 시뮬레이션을 활용하여 기능성 소재의 예측 설계를 목표로 합니다. 복잡한 소재 설계 및 탐색 과정을 가속화 하기 위한 인공지능 모델 및 플랫폼을 개발하고 있습니다.

Featured publications주요 논문

Harnessing AtomisticSkills for Agentic Atomistic Research
Harnessing AtomisticSkills for Agentic Atomistic Research
Bowen Deng, Bohan Li, Matthew Cox, Hoje Chun, Juno Nam, …, Abhirup Patra, Detlef Hohl, Connor W. Coley, Ju Li, Rafael Gómez-Bombarelli
arXiv  ·  01 Jan 2026  ·  doi:10.48550/arXiv.2605.24002
Learning Pairwise Interaction for Extrapolative and Interpretable Machine Learning Interatomic Potentials with Physics-Informed Neural Network
Learning Pairwise Interaction for Extrapolative and Interpretable Machine Learning Interatomic Potentials with Physics-Informed Neural Network
Hoje Chun, Minjoon Hong, Seung Hyo Noh, Byungchan Han
Journal of Chemical Theory and Computation 21 (8), 4030-4039  ·  14 Apr 2025  ·  doi:10.1021/acs.jctc.5c00090
Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis
Active learning accelerated exploration of single-atom local environments in multimetallic systems for oxygen electrocatalysis
Hoje Chun, Jaclyn R. Lunger, Jeung Ku Kang, Rafael Gómez-Bombarelli, Byungchan Han
npj Computational Materials 10 (1)  ·  19 Oct 2024  ·  doi:10.1038/s41524-024-01432-1
Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
Deep Learning of Mean First Passage Time Scape: Chemical Short-Range Order and Kinetics of Diffusive Relaxation
Hoje Chun, Hao Tang, Bin Xing, Rafael Gomez-Bombarelli, Ju Li
arXiv  ·  01 Jan 2024  ·  doi:10.48550/arXiv.2411.17839
First-principle-data-integrated machine-learning approach for high-throughput searching of ternary electrocatalyst toward oxygen reduction reaction
First-principle-data-integrated machine-learning approach for high-throughput searching of ternary electrocatalyst toward oxygen reduction reaction
Hoje Chun, Eunjik Lee, Kyungju Nam, Ji-Hoon Jang, Woomin Kyoung, Seung Hyo Noh, Byungchan Han
Chem Catalysis 1 (4), 855-869  ·  01 Sep 2021  ·  doi:10.1016/j.checat.2021.06.001

Latest updates최근 소식

Honors & achievements수상 및 성과

Research project: nitrogenous gas removal and valorization
Research project: nitrogenous gas removal and valorization연구과제 선정: 질소계 유해가스 제거 및 고부가화

Our group has joined a new research project funded by the Ministry of Science and ICT, as a co-principal investigator. 과학기술정보통신부 나노소재기술개발사업에 공동연구개발자로 참여하게 되었습니다.

Research project: metal-halide colour conversion materials
Research project: metal-halide colour conversion materials연구과제 선정: 금속-할라이드 색변환 소재

Our group has been selected for the research project by the National Research Foundation (NRF) of Korea. 한국연구재단(NRF)의 연구과제에 공동연구기관으로 선정되었습니다.

Research project: high-entropy energy materials
Research project: high-entropy energy materials연구과제 선정: 고엔트로피 에너지소재

Our group has started a research project funded by Kookmin University. 국민대학교 교내 연구과제에 선정되어 연구를 시작했습니다.

Lab life & activities연구실 활동

Start-of-semester dinner
Start-of-semester dinner개강 회식

The whole group around one table for the fall semester. 개강을 맞아 연구실 전체가 한 테이블에 모였습니다.

Welcome Aran and Gyeongjun
Welcome Aran and Gyeongjun!송아란·이경준 학생이 합류했습니다

Aran and Gyeongjun from Kookmin University joined our group as undergraduate research students! 국민대학교 송아란, 이경준 학생이 학부연구생으로 합류했습니다.

Welcome Chaeho, Whese, Youngjun and Yunjae
Welcome Chaeho, Whese, Youngjun and Yunjae!전채호·차휘세·김영준·조윤재 학생이 합류했습니다

Chaeho, Whese, Youngjun and Yunjae from Kookmin University joined our group as undergraduate research students! 국민대학교 전채호, 차휘세, 김영준, 조윤재 학생이 학부연구생으로 합류했습니다.

Welcome Dong Hyeon and Yena
Welcome Dong Hyeon and Yena!김동현·이예나 학생이 합류했습니다

Dong Hyeon and Yena from Kookmin University joined our group as an undergraduate intern! 국민대학교 김동현, 이예나 학생이 학부연구생으로 합류했습니다.

Welcome Jaeyoung
Welcome Jaeyoung!차재영 학생이 합류했습니다

Jaeyoung from Yonsei University (Prof. Aloysius Soon group) joined our group as a co-advised graduate student! 연세대학교 Aloysius Soon 교수님 연구실의 차재영 학생이 공동지도 대학원생으로 합류했습니다.

Welcome Jun Hyeok
Welcome Jun Hyeok!태준혁 학생이 합류했습니다

Jun Hyeok from Kookmin University joined our group as an undergraduate intern! 국민대학교 태준혁 학생이 학부연구생으로 합류했습니다.

Join our team!지원하기

We welcome applications from motivated people with diverse backgrounds in Chemistry, Physics, Materials Science, Chemical Engineering, Computer Science, and energy engineering who are interested in computational materials chemistry.

인공지능과 계산과학 연구에 관심있는 화학, 물리, 신소재공학, 화학공학, 컴퓨터공학 등 다양한 전공의 학부생, 대학원생, 박사후연구원들의 지원을 환영합니다!