Honghui Kim

Honghui Kim

Postdoctoral Researcher

Graduate School of AI, KAIST

Advisor: Prof. Sungsoo Ahn

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I am a postdoctoral researcher at KAIST Graduate School of AI, working with Prof. Sungsoo Ahn. I completed my Ph.D. in Chemical and Biomolecular Engineering at KAIST, advised by Prof. Jihan Kim.

I work on AI for materials science, aiming to bridge the gap between computation and experiments. My goal is to enable real-world materials discovery with AI.

News

Mar 2026 Started as a postdoctoral researcher at KAIST AI, working with Prof. Sungsoo Ahn.
Feb 2026 Three new preprints released: QHFlow2, AtomMOF, and CatFlow.
Feb 2026 Graduated from KAIST with a Ph.D. in Chemical and Biomolecular Engineering.
Dec 2025 Oral presentation at MRS Fall 2025 in Boston, MA.
Nov 2025 Successfully defended my Ph.D. dissertation: "Closing the Simulation-Experiment Gap in Metal-Organic Frameworks."

Publications

(†equal contribution, *corresponding author)

  1. Machine Learning Hamiltonians are Accurate Energy-Force Predictors

    S. Kim, C. Lee, Y. Kim, S. Yun, H. Kim, N. Kim, C. Park, S. Han, S. Lim*, & S. Ahn*

    Preprint 2026

    arXiv

  2. AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction

    N. Kim, H. Kim, S. Yu, M. Kim, S. Kim, & S. Ahn*

    Preprint 2026

    arXiv

  3. CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching

    M. Kim, N. Kim, H. Kim, & S. Ahn*

    Preprint 2026

    arXiv

  4. LLM-Driven Multi-Agent Curation and Expansion of Metal-Organic Frameworks Database

    H. Kim, D. Kim, & J. Kim*

    Preprint 2025

    arXiv

  5. Photothermal Annealing-Enabled Millisecond Synthesis of Carbon Nanoonions and Simultaneous Single-Atom Functionalization

    D. Jeon, H. Shin, J. H. Cha, H. Kim, S. Park, J. Ahn, S. H. Cho, C. Park, D. H. Kim, E. Shin, H. Baik, J. Kim, S. Y. Choi*, & I. D. Kim*

    ACS Nano 19(38), 34235-34247, 2025

    Paper

  6. From Data to Discovery: Recent Trends of Machine Learning in Metal-Organic Frameworks

    J. Park, H. Kim, Y. Kang, Y. Lim, & J. Kim*

    JACS Au 4(10), 3727-3743, 2024

    Paper

  7. Assessing Exchange-Correlation Functionals for Heterogeneous Catalysis of Nitrogen Species

    H. Kim, N. K. Yu, N. Tian, & A. J. Medford*

    J. Phys. Chem. C 128(27), 11159-11175, 2024

    Paper

  8. Boosting Alkaline Hydrogen Oxidation Activity of Ru Single-Atom through Promoting Hydroxyl Adsorption on Ru/WC1-x Interfaces

    J. Park†, H. Kim†, S. Kim, S. Y. Yi, H. Min, D. Choi, S. Lee, J. Kim*, & J. Lee*

    Adv. Mater. 36(4), 2308899, 2024

    Paper

  9. Computational Prediction of Stacking Mode in Conductive Two-Dimensional Metal-Organic Frameworks

    M. Jeon, M. Kim, J. S. Lee, H. Kim, S. J. Choi, H. R. Moon, & J. Kim*

    ACS Sensors 8(8), 3068-3075, 2023

    Paper

  10. Imparting Metal Oxides with High Sensitivity toward Light-Activated NO2 Detection via Tailored Interfacial Chemistry

    S. Park, S. H. Jeon, H. Kim, J. Philips, D. H. Oh, J. Ahn, M. Kim, C. Park, S. Hong, J. Kim, W. C. Jung, & I. D. Kim*

    Adv. Funct. Mater. 33(17), 2214008, 2023

    Paper

  11. Theoretical Study of Induced Selective N2 Binding under an Electric Field in MOF-74: Application for N2/CH4 Separations

    H. Kim & J. Kim*

    RSC Advances 12(36), 23396-23399, 2022

    Paper

CV

Education

2022 - 2026

Ph.D. in Chemical and Biomolecular Engineering

KAIST, Advisor: Prof. Jihan Kim

2020 - 2022

M.S. in Chemical and Biomolecular Engineering

KAIST, Advisor: Prof. Jihan Kim

2015 - 2020

B.S. in Chemical and Biomolecular Engineering (Cum Laude)

KAIST

Experience

Mar 2026 - Present

Postdoctoral Researcher

KAIST Graduate School of AI, Advisor: Prof. Sungsoo Ahn

Apr - Oct 2023

Visiting Researcher

Georgia Institute of Technology, Advisor: Prof. Andrew J. Medford

Presentations

Dec 2025

MRS Fall 2025 (Oral)

"LLM-Driven Multi-Agent Curation and Expansion of Metal-Organic Frameworks Database", Boston, MA

Oct 2025

KIChE Fall Meeting (Oral)

"LLM-Driven Multi-Agent Curation and Expansion of Metal-Organic Frameworks Database", Jeju, Korea

Oct 2021

KIChE Fall Meeting (Poster)

"Induced Selective N2 Binding under Electric Field: Application for the Separation of N2/CH4 and N2/CO2", Gwangju, Korea

Skills

Computational

Python (PyTorch, LangGraph, LangChain), VASP (DFT), Gaussian (DFT), LAMMPS (MD), RASPA (GCMC)

Language

English, Korean

Honors & Awards

2018

Mirae Asset Global Exchange Scholarship

2015 - 2025

KAIST Support Scholarship