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Bio
This is Seonghwan Seo, a Ph.D. student in the Department of Chemistry, KAIST.
I am currently a member of the Intelligent Chemistry Lab under the supervision of Prof. Woo Youn Kim.
My research area is AI-based material discovery, with a particular focus on small drug molecules.
I have developed deep learning models in various areas of drug discovery including pharmacophore modeling, virtual screening, property prediction, and generative models.
Looking ahead, my interest will be extended to binding pose and binding affinity prediction.
(Last Updated: 2024.01.04)
Research Experiences
Ph.D. Candidates
- The first deep learning model for fully-automated receptor-based pharmacophore modeling
- Development of molecular voxelization tool (MolVoxel)
- Selectivity-aware ligand scoring model for virtual screening
AI Scientist Intern
- Building block-based graph generative model for synthesizable molecular design
- Reaction template-based SMILES generative model for synthesizable molecular design
- Protein-ligand binding pose prediction by score-based modeling
Undergraduated Researcher
- Designing the deep learning framework for a new drug-likeness scoring
Publication
* indicates equal contribution
Journals
Molecular generative model via retrosynthetically prepared chemical building block assembly
Seonghwan Seo, Jaechang Lim, Woo Youn Kim
Advanced Science, 2023
[Paper]
[Github]
Drug-likeness scoring based on unsupervised learning
Kyunghoon Lee*, Jinho Jang*, Seonghwan Seo*, Jaechang Lim, Woo Youn Kim
Chemical Science, 2022
[Paper]
[Github]
Conferences
PharmacoNet: Accelerating Large-Scale Virtual Screening by Deep Pharmacophore Modeling
Seonghwan Seo, Woo Youn Kim
NeurIPS 2023 Workshop on New Frontiers of AI for Drug Discovery and Development (AI4D3)
[OpenReview]
[ArXiv]
[Github]
Journal Cover Image
Molecular generative model via retrosynthetically prepared chemical building block assembly
Seonghwan Seo, Jaechang Lim, Woo Youn Kim
Advanced Science, 2023
[Cover]
Softwares
Research Area
- Small Molecule
- Protein
- Pharmacophore Modeling
- Generative Model
- Multi-Modal
- XAI
- Graph
- 3D Image
Education
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Ph.D. in ChemistryKorea Advanced Institute of Science and Technology (KAIST)Aug 2022 - Aug 2027 (expected)
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B.S. in Chemistry & Computer Science (Double Major)Korea Advanced Institute of Science and Technology (KAIST)
GPA: 3.99/4.3Feb 2018 - Aug 2022
Skills & Tools
Deep Learning
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Python
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PyTorch
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PyTorch Geometric
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Numba
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PyTorch Lightning
Chemistry
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RDKit
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OpenBabel
Language
- Korean (Native)
- English (Upper-intermediate)