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Kim, Woo Youn (김우연)
교수, (화학과)

https://aceteamkaist.wixsite.com/home

Research Area
Physical Chemistry, Computational Chemistry, Chemical Informatics
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    NO Title, Author(s) (Publication Title, Volume Issue, Page, Issue Date)
    1
    Harnessing generative AI for efficient organic materials discovery in low-data regimes

    Kim, Jun Hyeong; Lee, Kyunghoon; Kim, Hyeonsu; et al, DIGITAL DISCOVERY, v.5, no.3, pp.1161 - 1171, 2026-03

    2
    Dual Targeting of Tau Kinases and Autophagy by Abemaciclib Independent of CDK4/6 Inhibition

    Han, Jihui; Jeong, June-hyun; Lee, Dongjoon; et al, ADVANCED SCIENCE, v.13, no.14, 2026-03

    3
    Riemannian denoising model for molecular structure optimization with chemical accuracy

    Woo, Jeheon; Kim, Seonghwan; Kim, Jun Hyeong; et al, NATURE COMPUTATIONAL SCIENCE, v.6, no.2, pp.134 - 144, 2026-02

    4
    Engineering Excited States of Pt-Based Deep-Blue Phosphors to Enhance OLED Stability

    Kim, Yongjun; Kim, Jaewook; Kim, Woo Youn, ACS OMEGA, v.10, no.46, pp.56753 - 56762, 2025-11

    5
    MetalloGen: Automated 3D Conformer Generation for Diverse Coordination Complexes

    Lee, Kyunghoon; Park, Shinyoung; Park, Minseong; et al, JOURNAL OF CHEMICAL INFORMATION AND MODELING, v.65, no.21, pp.11878 - 11891, 2025-10

    6
    BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design

    Lee, Joongwon; Zhung, Wonho; Seo, Jisu; et al, ADVANCED SCIENCE, v.12, no.35, 2025-09

    7
    Machine-Learning-Based Design of Metallocene Catalysts for Controlled Olefin Copolymerization

    Kim, Yongjun; Kim, Yeonjoon; Kim, Hyeonsu; et al, CHEMISTRY-A EUROPEAN JOURNAL, v.31, no.32, 2025-06

    8
    HepatoToxicity Portal (HTP): an integrated database of drug-induced hepatotoxicity knowledgebase and graph neural network-based prediction model

    Han, Jiyeon; Zhung, Wonho; Jang, Insoo; et al, JOURNAL OF CHEMINFORMATICS, v.17, no.1, 2025-04

    9
    Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph

    Lee, Kyunghoon; Lee, Jinwon; Park, Shinyoung; et al, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.21, no.5, pp.2487 - 2500, 2025-03

    10
    PharmacoNet: deep learning-guided pharmacophore modeling for ultra-large-scale virtual screening

    Seo, Seonghwan; Kim, Woo Youn, CHEMICAL SCIENCE, v.15, no.46, pp.19473 - 19487, 2024-11

    11
    Efficient Shift-and-Invert Preconditioning for Multi-GPU Accelerated Density Functional Calculations

    Woo, Jeheon; Kim, Woo Youn; Choi, Sunghwan, JOURNAL OF CHEMICAL THEORY AND COMPUTATION, v.20, no.17, pp.7443 - 7452, 2024-08

    12
    3D molecular generative framework for interaction-guided drug design

    Zhung, Wonho; Kim, Hyeongwoo; Kim, Woo Youn, NATURE COMMUNICATIONS, v.15, no.1, 2024-03

    13
    PIGNet2: a versatile deep learning-based protein-ligand interaction prediction model for binding affinity scoring and virtual screening

    Moon, Seokhyun; Hwang, Sang-Yeon; Lim, Jaechang; et al, DIGITAL DISCOVERY, v.3, no.2, pp.287 - 299, 2024-02

    14
    Accelerated chemical science with AI

    Back, Seoin; Aspuru-Guzik, Alán; Ceriotti, Michele; et al, Digital Discovery, v.3, no.1, pp.23 - 33, 2024-01

    15
    Deep Learning-Based Chemical Similarity for Accelerated Organic Light-Emitting Diode Materials Discovery

    Kim, Hyeon-su; Lee, Kyung Hoon; Kim, Jun Hyeong; et al, JOURNAL OF CHEMICAL INFORMATION AND MODELING, v.64, no.3, pp.677 - 689, 2024-01

    16
    Diffusion-based generative AI for exploring transition states from 2D molecular graphs

    Kim, Seonghwan; Woo, Jeheon; Kim, Woo Youn, NATURE COMMUNICATIONS, v.15, no.1, 2024-01

    17
    Toward generalizable structure-based deep learning models for protein-ligand interaction prediction: Challenges and strategies

    Moon, Seokhyun; Zhung, Wonho; Kim, Woo Youn, WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, v.14, no.1, 2024-01

    18
    Target-conditioned GFlowNet for Structure-based Drug Design

    Shen, Tony; Seo, Seonghwan; Lee, Grayson; et al, Transactions on Machine Learning Research, v.2024, 2024

    19
    Critical role of electrons in the short lifetime of blue OLEDs

    Kim, Jaewook; Kim, Joonghyuk; Kim, Yongjun; et al, NATURE COMMUNICATIONS, v.14, no.1, 2023-11

    20
    pyMCD: Python package for searching transition states via the multicoordinate driven method

    Lee, Kyunghoon; Kim, Jun Hyeong; Kim, Woo Youn, COMPUTER PHYSICS COMMUNICATIONS, v.291, 2023-10
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