Jisu Seo

Combined MS/PhD Student in Chemistry, KAIST

Daejeon, South Korea jisuseo01@kaist.ac.kr

Education
  1. 2024 – Present
    Korea Advanced Institute of Science and Technology (KAIST)
    Combined MS/PhD, Chemistry
    GPA 4.02 / 4.3
    Daejeon, South Korea
    • Drug design using computational methods in Prof. Woo Youn Kim's Lab (ICL Lab)
  2. 2019 – 2024
    Korea Advanced Institute of Science and Technology (KAIST)
    B.S., Chemistry (Minor in School of Computing)
    GPA 3.81 / 4.3, Cum Laude
    Daejeon, South Korea
  3. 2022 – 2023
    École Polytechnique Fédérale de Lausanne (EPFL)
    Exchange Student
    Lausanne, Switzerland
    Introduction to Machine Learning; Methods in Drug Development; Pharmaceutical Biotechnology; Computer Language Processing; Modeling Lab
  4. 2019
    University of California, Berkeley
    Exchange Student
    Berkeley, USA
    General Biology; Calculus 2
Research
  1. 2024 – Present
    Prof. Woo Youn Kim's Lab (ICL Lab), KAIST
    Graduate Researcher
    Daejeon, South Korea
    • Developing mechanistic ML models to predict oxidative DNA damage from sequencing data, encoding the underlying biochemical kinetics directly into the model structure rather than treating it as black-box classification
    • Co-authored BInD, a diffusion model for multi-objective structure-based drug design (Advanced Science, 2025)
  2. 2022 – 2023
    Prof. Woo Youn Kim's Lab, KAIST
    Undergraduate Researcher
    Daejeon, South Korea
    • Created an algorithm that suggests synthetic pathways for molecules structurally similar to a target molecule
    • Designed a graph neural network (GNN) model to predict molecular hepatotoxicity
    • Studied the generalization ability of equivariant diffusion models (EDM) for generating 3D molecular structures
  3. 2021
    Prof. Mihee Lim's Lab, KAIST
    Undergraduate Researcher
    Daejeon, South Korea
    • Synthesized flavonoids capable of crossing the blood–brain barrier (BBB) as potential dementia-preventing agents
  4. 2020
    Prof. Heeseung Lee's Lab, KAIST
    Undergraduate Researcher
    Daejeon, South Korea
    • Synthesized beta-peptides and studied their folding characteristics
Publications
  1. 2025
    BInD: Bond and Interaction-Generating Diffusion Model for Multi-Objective Structure-Based Drug Design
    Joongwon Lee, Wonho Zhung, Jisu Seo, Woo Youn Kim
    Advanced Science
  2. 2025
    MoAgent: A Hypothesis-Driven Multi-Agent Framework for Drug Mechanism of Action Discovery
    Jun Hyeong Kim, Seokhyun Moon, Seonghwan Kim, Junhyeok Jeon, Taein Kim, Jisu Seo, Songmi Kim, Woo Youn Kim
    NeurIPS 2025 Workshop on Multi-modal Foundation Models and LLMs for Life Sciences
Skills
Programming PythonPyTorch
Machine Learning Deep LearningGraph Neural NetworksGenerative Models (Diffusion / Flow / VAE)
Chemistry & Drug Discovery Computational ChemistryStructure-Based Drug DesignCheminformatics (RDKit)
Honors & Awards
  1. 2022
    KAIST Scholarship for the Student Exchange Program
    KAIST
  2. 2020
    Honor (Dean's List)
    KAIST
  3. 2019
    National Science & Technology Scholarship
    Korea Student Aid Foundation
  4. 2019
    KAIST Presidential Fellowship (KPF)
    KAIST
Teaching
  1. 2024 – 2025
    KAIST
    Teaching Assistant
    Daejeon, South Korea
    • Computational Chemistry (Mar – Jul 2024)
    • AI Chemistry (Sep – Dec 2025)
Selected Course Projects
  1. 2025
    Flow-based Molecule Generation with Pocket-Informed Priors
    Theory and Application of AI Bio, KAIST
  2. 2024
    Protein–Ligand Binding Affinity Estimation
    AI Chemistry, KAIST — achieved the best performance in the course; MPNN model using molecular structure and reaction data
  3. 2024
    Unsupervised Molecule Clustering with VaDE
    Statistical Generative Model, KAIST — Variational Deep Embedding for unsupervised molecular clustering
  4. 2022
    Amy Compiler Extension: Multiple Syntax Styles
    Computer Language Processing, EPFL — modified a compiler to support braces-style and end-marker-style syntax
Languages
  1. Korean
    Native speaker
  2. English
    TOEIC 870
  3. French
    DELF A2
Activities
  1. 2020 – 2022
    Department of Chemistry Student Council
  2. 2019 – 2022
    Street Dance Crew
  3. 2021
    KAIST Buddy
  4. 2020
    Freshman Program Designer