Minkyu Kim

Ph.D. student KAIST

minkyu-kim@kaist.ac.kr

Summary

Hello! I'm a Ph.D. student in Artificial Intelligence at KAIST, advised by Sungsoo Ahn in the Lab. I received my B.S. in Mathematics from POSTECH, and I was a research intern at Mila. My research focuses on flow-based generative models and diffusion samplers for AI for science.

Publications

Most recent publications on Google Scholar

Figure 1 from CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching Figure 2 from CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching

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

Minkyu Kim, Nayoung Kim, Honghui Kim, Sungsoo Ahn

ICML 2026

arXiv Code
Figure 1 from On Scalable and Efficient Training of Diffusion Samplers Figure 2 from On Scalable and Efficient Training of Diffusion Samplers

On Scalable and Efficient Training of Diffusion Samplers

Minkyu Kim, Kiyoung Seong, Dongyeop Woo, Sungsoo Ahn, Minsu Kim

NeurIPS 2025

arXiv Code
Figure 1 from Diffusion Sampling of Adsorbate Configurations on Catalyst Surfaces

Diffusion Sampling of Adsorbate Configurations on Catalyst Surfaces

Akhila Ram, Minkyu Kim, Juno Nam, Sungsoo Ahn, Aaron Havens, Benjamin Kurt Miller, Rafael Gomez-Bombarelli

Preprint

Figure 1 from Transferable Boltzmann Generator for Direct Air Capture

Transferable Boltzmann Generator for Direct Air Capture

Honghui Kim, Minkyu Kim, Kiyoung Seong, Sungsoo Ahn

Preprint

Figure 1 from PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?

PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?

Dongyeop Woo, Nofit Segal, Nayoung Kim, Minkyu Kim, Rafael Gomez-Bombarelli

Preprint

arXiv Code
Figure 1 from Energy-Based Generator Matching: A Neural Sampler for General State Space

Energy-Based Generator Matching: A Neural Sampler for General State Space

Dongyeop Woo, Minsu Kim, Minkyu Kim, Kiyoung Seong, Sungsoo Ahn

NeurIPS 2025

arXiv Code
Figure 1 from AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction Figure 2 from AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction

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

Nayoung Kim, Honghui Kim, Sihyun Yu, Minkyu Kim, Seongsu Kim, Sungsoo Ahn

NeurIPS 2026

arXiv Code
Figure 1 from CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching Figure 2 from CatFlow: Co-generation of Slab-Adsorbate Systems via Flow Matching

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

Minkyu Kim, Nayoung Kim, Honghui Kim, Sungsoo Ahn

ICML 2026

arXiv Code
Figure 1 from On Scalable and Efficient Training of Diffusion Samplers Figure 2 from On Scalable and Efficient Training of Diffusion Samplers

On Scalable and Efficient Training of Diffusion Samplers

Minkyu Kim, Kiyoung Seong, Dongyeop Woo, Sungsoo Ahn, Minsu Kim

NeurIPS 2025

arXiv Code
Figure 1 from Diffusion Sampling of Adsorbate Configurations on Catalyst Surfaces

Diffusion Sampling of Adsorbate Configurations on Catalyst Surfaces

Akhila Ram, Minkyu Kim, Juno Nam, Sungsoo Ahn, Aaron Havens, Benjamin Kurt Miller, Rafael Gomez-Bombarelli

Preprint

Figure 1 from Transferable Boltzmann Generator for Direct Air Capture

Transferable Boltzmann Generator for Direct Air Capture

Honghui Kim, Minkyu Kim, Kiyoung Seong, Sungsoo Ahn

Preprint

Figure 1 from PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?

PXRD-Bench: How Close Are We to Determining Crystal Structures from Powder Diffraction?

Dongyeop Woo, Nofit Segal, Nayoung Kim, Minkyu Kim, Rafael Gomez-Bombarelli

Preprint

arXiv Code
Figure 1 from Energy-Based Generator Matching: A Neural Sampler for General State Space

Energy-Based Generator Matching: A Neural Sampler for General State Space

Dongyeop Woo, Minsu Kim, Minkyu Kim, Kiyoung Seong, Sungsoo Ahn

NeurIPS 2025

arXiv Code
Figure 1 from AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction Figure 2 from AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction

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

Nayoung Kim, Honghui Kim, Sihyun Yu, Minkyu Kim, Seongsu Kim, Sungsoo Ahn

NeurIPS 2026

arXiv Code

Internships

Education

Full Resume in PDF.

Volunteering

Website Design

Thanks Martin Saveski for this awesome webiste template!
Minkyu Kim
minkyu-kim@kaist.ac.kr