§ 01

About

I develop algorithms and software at the intersection of quantum chemistry, high-performance computing, and machine learning—building tools that make first-principles simulation faster, more accurate, and more useful for chemistry.

I am an AI Fellow at KIAS (Korea Institute for Advanced Study). Before joining KIAS in May 2026, I was a postdoctoral researcher at KISTI (Korea Institute of Science and Technology Information).

I received my Ph.D. in Chemistry from KAIST in February 2025, with a dissertation on accelerating quantum chemistry calculations through algorithmic and GPU-level optimization. I completed a dual B.S. in Chemistry and Physics at Hanyang University.

My work appears in journal publications as well as top AI conference proceedings. For a complete academic record, see my CV.

Quantum Chemistry & DFT

Real-space methods, eigensolvers, preconditioning, basis-set design

High-Performance Computing

GPU acceleration, multi-GPU eigenvalue solvers, mixed-precision algorithms

AI for Science

Neural pseudopotentials, generative models for transition states & molecular geometry

Scientific Software

Open-source quantum chemistry packages, scalable numerical methods

§ 02

Publications

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

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 doi

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 doi arxiv

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) paper openreview arxiv code

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 doi

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

S. Kim†, J. Woo†, W. Y. Kim*

Nature Communications, 15(1), 341 doi arxiv code

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 doi

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 doi

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) openreview arxiv code

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 doi

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 doi

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 doi code

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 doi

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 doi arxiv

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 doi

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

S. Kim†, J. Woo†, W. Y. Kim*

Nature Communications, 15(1), 341 doi arxiv code

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 doi

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 doi

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 doi

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 doi

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 doi code

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) paper openreview arxiv code

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) openreview arxiv code