Woo Youn Kim

Korea Advanced Institute of Science and Technology — South Korea

Computer Science · Physical Sciences

38h-index7.1kcitations181works6.32yr avg
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Research Topics

Computational Drug Discovery Methods(54), Machine Learning in Materials Science(46), Molecular Junctions and Nanostructures(25), Protein Structure and Dynamics(23), Advanced Chemical Physics Studies(21)

Publications181 total

A Comprehensive Dataset of Chemical Reactions Covering Second and Third Row Elements with Million-Scale Quantum Calculations
2025
Engineering Excited States of Pt-Based Deep-Blue Phosphors to Enhance OLED Stability
ACS Omega·2025Open Access
MetalloGen: Automated 3D Conformer Generation for Diverse Coordination Complexes
Journal of Chemical Information and Modeling·2025
Synthesis of 3-dehydroxy-5-epi-collinoketone and its cognitive benefits by reducing aggregates of amyloid-β and tau
2025· 2 citedOpen Access
BInD: Bond and Interaction‐Generating Diffusion Model for Multi‐Objective Structure‐Based Drug Design
Advanced Science·2025· 1 citedOpen Access
Machine‐Learning‐Based Design of Metallocene Catalysts for Controlled Olefin Copolymerization
Chemistry - A European Journal·2025Open Access
Riemannian Denoising Score Matching for Molecular Structure Optimization with Chemical Accuracy
2025Open Access
Compositional Flows for 3D Molecule and Synthesis Pathway Co-design
arXiv (Cornell University)·2025· 1 citedOpen Access
HepatoToxicity Portal (HTP): an integrated database of drug-induced hepatotoxicity knowledgebase and graph neural network-based prediction model
Journal of Cheminformatics·2025· 3 citedOpen Access
Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph
Journal of Chemical Theory and Computation·2025· 2 cited
Riemannian Denoising Model for Molecular Structure Optimization with Chemical Accuracy
arXiv (Cornell University)·2024Open Access
Generative Flows on Synthetic Pathway for Drug Design
arXiv (Cornell University)·2024· 3 citedOpen Access
Discrete Diffusion Schrödinger Bridge Matching for Graph Transformation
arXiv (Cornell University)·2024Open Access
Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations
Journal of Chemical Theory and Computation·2024· 2 citedOpen Access
DeepBioisostere: Deep Learning-based Bioisosteric Replacements for Optimization of Multiple Molecular Properties
2024· 1 citedOpen Access
Transition Path Sampling with Improved Off-Policy Training of Diffusion Path Samplers
arXiv (Cornell University)·2024Open Access
BInD: Bond and Interaction-generating Diffusion Model for Multi-objective Structure-based Drug Design
arXiv (Cornell University)·2024Open Access
3D molecular generative framework for interaction-guided drug design
Nature Communications·2024· 59 citedOpen Access
DeepBioisostere: Discovering Bioisosteres with Deep Learning for a Fine Control of Multiple Molecular Properties
arXiv (Cornell University)·2024Open Access
Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials Discovery
Journal of Chemical Information and Modeling·2024· 6 cited
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Frequent Co-authors

Kwang S. Kim(18), Jaechang Lim(10), Yeonjoon Kim(8), Seung Kyu Min(7), Jaewook Kim(7), Sunghwan Choi(6), Yeonchoo Cho(6), Young Cheol Choi(6), Seongok Ryu(4), Jin Woo Kim(4), Kwangwoo Hong(4), Sang-Yeon Hwang(3), Sungwoo Kang(3), Kyung-Hoon Lee(3), Jungwon Park(2), Seokhyun Moon(2), Wonho Zhung(2), Han Myoung Lee(2), P. Tarakeshwar(2), Zeehyo Kim(2)