Curriculum Vitae

Professional Experience

2026.5 — AI Fellow (AI Assistant Professor) Center for AI and Natural Sciences, Korea Institute for Advanced Study (KIAS)

2025.3 — 2026.4 Postdoctoral Researcher Div. of National Supercomputing, Korea Institute of Science and Technology Information (KISTI)

Education

2019.2 — 2025.2 Ph.D., Chemistry Korea Advanced Institute of Science and Technology (KAIST), Daejeon, Korea Thesis: Acceleration of Quantum Chemistry Calculations through Algorithmic Optimization with Advanced Hardware · advisor: Woo Youn Kim 알고리즘 최적화 및 고급 하드웨어를 통한 양자 화학 계산의 가속화

2015.3 — 2019.2 B.S., Chemistry and B.S., Physics (double major) Hanyang University, Seoul, Korea

Publications

* corresponding author · † co-first / equal contribution. Full list on Google Scholar.

SCI Journal

2026

A Mixed-Precision Approach to a Preconditioned Eigensolver for Efficient Density Functional Calculations on AI-Focused GPUs

J. Woo*, S. Choi*

Journal of Chemical Theory and Computation, 22(4), 1687–1698

Riemannian Denoising Model for Molecular Structure Optimization with Chemical Accuracy

J. Woo^†, S. Kim^†, J. H. Kim, W. Y. Kim*

Nature Computational Science, 6, 134–144 co-first

2024

Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations

J. Woo, W. Y. Kim*, S. Choi*

Journal of Chemical Theory and Computation, 20(17), 7443–7452

Diffusion-Based Generative AI for Exploring Transition States from 2D Molecular Graphs

S. Kim^†, J. Woo^†, W. Y. Kim*

Nature Communications, 15(1), 341 co-first

2023

Gaussian-Approximated Poisson Preconditioner for Iterative Diagonalization in Real-Space Density Functional Theory

J. Woo, S. Kim, W. Y. Kim*

The Journal of Physical Chemistry A, 127(17), 3883–3893

Dynamic Precision Approach for Accelerating Large-Scale Eigenvalue Solvers in Electronic Structure Calculations on Graphics Processing Units

J. Woo^†, S. Kim^†, W. Y. Kim*

Journal of Chemical Theory and Computation, 19(5), 1457–1465

2022

System-Specific Separable Basis Based on Tucker Decomposition: Application to Density Functional Calculations

J. Woo, W. Y. Kim*, S. Choi*

Journal of Chemical Theory and Computation, 18(5), 2875–2884

Neural Network-Based Pseudopotential: Development of a Transferable Local Pseudopotential

J. Woo^†, H. Kim^†, W. Y. Kim*

Physical Chemistry Chemical Physics, 24(34), 20094–20103 PCCP hot article

2020

ACE-Molecule: An Open-Source Real-Space Quantum Chemistry Package

S. Kang^†, J. Woo^†, J. Kim, H. Kim, Y. Kim, J. Lim, S. Choi*, W. Y. Kim*

The Journal of Chemical Physics, 152, 124110

AI Conference

2025

Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation

J. H. Kim^†, S. Kim^†, S. Moon^†, H. Kim^†, J. Woo^†, W. Y. Kim

International Conference on Learning Representations (ICLR)

2023

GeoTMI: Predicting Quantum Chemical Property with Easy-to-Obtain Geometry via Positional Denoising

H. Kim^†, J. Woo^†, S. Kim^†, S. Moon^†, J. H. Kim^†, W. Y. Kim*

Advances in Neural Information Processing Systems (NeurIPS)

Invited Talks

2026.8.13 Efficient Iterative Diagonalization in Real-Space Density Functional Theory: Preconditioning and Multi-GPU Implementationinvited XXXVII IUPAP Conference on Computational Physics (CCP 2026) (2026.8.9–8.14)

2026.6.23 Generative AI for Molecular Structure: A Riemannian Denoising Approach with Chemical Accuracyinvited The 149th Summer Symposium of the Physical Chemistry Division, Korean Chemical Society

2025.9.5 Efficient Density Functional Theory Calculations on GPUs via Mixed Precision Approachinvited Korea Supercomputing Conference 2025 (2025.9.4–9.5)

2025.7.18 Real-space Grid Method & GPU Accelerationinvited The 6th Electronic Structure Calculations Summer School (2025.7.14–7.18)

2024.10.16 Efficient Solving of the Kohn–Sham Equation for Large-Scale DFT: Leveraging GPU Acceleration and Advanced Techniquesinvited 134th General Meeting of the Korean Chemical Society (2024.10.16–10.18)

Conferences & Workshops

2025.4.21 — 25 Efficient Density Functional Calculations on AI-Focused GPUs via Mixed Precision Approachoral The 11th Conference of the Asia-Pacific Association of Theoretical and Computational Chemists (APATCC11)

2024.12.15 Discrete Diffusion Schrödinger Bridge Matching for Graph Transformationposter NeurIPS 2024 Workshop on AI for New Drug Modalities

2024.4.24 — 26 Development of Efficient Eigenvalue Solver for Multi-GPU Accelerated DFT Calculationsposter 133rd General Meeting of the Korean Chemical Society (KCS)

2023.9.10 — 11 Development of GPU-Accelerated Real-Space Density Functional Theory Codeposter The 6th ICReDD International Symposium

2023.9.4 — 9 Neural network-based pseudopotential: development of a transferable local pseudopotentialposter The 5th Conference of Theory and Applications of Computational Chemistry (TACC)

2023.7.13 — 14 Development of an Efficient Preconditioned Eigenvalue Solver for Real-Space DFT and Multi-GPU Accelerationposter The 19th KIAS Electronic Structure Calculation Workshop

2022.7.7 — 8 Efficient calculation of Coulomb energy and atomic force using atom-centered compensation charge in real-space DFTposter The 18th KIAS Electronic Structure Calculation Workshop

2019.11.3 — 6 Implement PBC in ACE-Moleculeposter The 5th International Conference on Molecular Simulation (ICMS)

Teaching Experience

Lecturer

2026.1.20 Chemical Molecules as Graphs: Hands-on Graph Neural Networks AI Team Project Supercomputing Youth Camp, UNIST 화학 분자를 그래프로 이해하기: 그래프 신경망 실습 · AI 팀 프로젝트 슈퍼컴퓨팅 청소년캠프

2025.12.17 Introduction to VASP Calculations: Bulk Structure Construction, Optimization, and Electronic Structure Analysis VASP Hands-on Workshop, UNIST VASP 기본 계산 실습: 벌크 구조 작성, 최적화, 전자구조 분석 · 2025 VASP 실습교육

Teaching Assistant

Fall 2021 Chemistry Major Lab I KAIST

Spring 2021 Physical Chemistry I KAIST

Fall 2020 Chemistry Major Lab I KAIST

Spring 2019 General Chemistry Experiment I KAIST

Skills

Programming

PythonC++LaTeX

Languages

Korean (native)EnglishJapanese (JLPT N2)

Quantum Chemistry Tools

GaussianOrcaQuantum Espresso VASPGPAWOctopus PySCFACE-Moleculeetc.

Other

Machine LearningParallel Programming