Personal profile
Education
o (2004) B.S., Chemistry (Physics, double major), POSTECH
o (2009) Ph.D., Chemistry, KAIST
o (2009) Ph.D., Chemistry, KAIST
Professional Experience
o (2011~Present) Assist/Assoc/Full Professor, KAIST, Daejeon, Korea
o (2020~Present) CEO/Cofouder, HITS Inc., Seoul, Korea
o (2022~2024) Director, Korea AI Center for Drug Discovery and Development, KPBMA
o (2009~2010) Postdoctoral Researcher, Max-Planck-Institute, Halle, Germany
o (2009~2009) Postdoctoral Researcher, POSTECH, Pohang, Korea
o (2020~Present) CEO/Cofouder, HITS Inc., Seoul, Korea
o (2022~2024) Director, Korea AI Center for Drug Discovery and Development, KPBMA
o (2009~2010) Postdoctoral Researcher, Max-Planck-Institute, Halle, Germany
o (2009~2009) Postdoctoral Researcher, POSTECH, Pohang, Korea
Research interests
Deep Learning, AI for Science, Drug Discovery, Materials Discovery, Computational Chemistry
Major Research Achievements
o Development of Generative AI for Molecular Design
o Development of Deep Learning Models for Molecular Property Prediction
o Development of Computational Methods for Automated Reaction Exploration
o Development of Quantum Chemistry Package based on Numerical Grid
o Development of Deep Learning Models for Molecular Property Prediction
o Development of Computational Methods for Automated Reaction Exploration
o Development of Quantum Chemistry Package based on Numerical Grid
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Collaborations and top research areas from the last five years
Recent external collaboration on country/territory level. Dive into details by clicking on the dots or
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BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design
Lee, J., Zhung, W., Seo, J. & Kim, W. Y., 18 Sep 2025, In: Advanced Science. 12, 35, e02702.Research output: Contribution to journal › Article › peer-review
Open Access2 Scopus citations -
DISCRETE DIFFUSION SCHRÖDINGER BRIDGE MATCHING FOR GRAPH TRANSFORMATION
Kim, J. H., Kim, S., Moon, S., Kim, H., Woo, J. & Kim, W. Y., 2025, 13th International Conference on Learning Representations, ICLR 2025. International Conference on Learning Representations, ICLR, p. 82925-82971 47 p. (13th International Conference on Learning Representations, ICLR 2025).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review
3 Scopus citations -
Engineering Excited States of Pt-Based Deep-Blue Phosphors to Enhance OLED Stability
Kim, Y., Kim, J. & Kim, W. Y., 25 Nov 2025, In: ACS Omega. 10, 46, p. 56753-56762 10 p.Research output: Contribution to journal › Article › peer-review
Open Access -
Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph
Lee, K., Lee, J., Park, S. & Kim, W. Y., 11 Mar 2025, In: Journal of Chemical Theory and Computation. 21, 5, p. 2487-2500 14 p.Research output: Contribution to journal › Article › peer-review
2 Scopus citations -
GENERATIVE FLOWS ON SYNTHETIC PATHWAY FOR DRUG DESIGN
Seo, S., Kim, M., Shen, T., Ester, M., Park, J., Ahn, S. & Kim, W. Y., 2025, 13th International Conference on Learning Representations, ICLR 2025. International Conference on Learning Representations, ICLR, p. 67231-67262 32 p. (13th International Conference on Learning Representations, ICLR 2025).Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review
1 Scopus citations