About me
Last updated: 2025-11-11
More about me
Shinyoung Park
s.y.park@kaist.ac.kr / View CV as PDF
Research interests
- Physical, computational, and AI/ML chemistry
- Their applications across various areas of chemistry and materials science
Education
Korea Advanced Institute of Science and Technology (KAIST)
Daejeon, Korea
B.S. in Chemistry
Expected February 2026
• GPA: 4.27/4.30
Research Experience
Intelligent Chemistry Lab – KAIST Department of Chemistry
Daejeon, Korea
Undergraduate researcher with Prof. Woo Youn Kim
2022 – Present
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Developed the AutoCG package for generating input reactant/product conformations for a wide range of interpolation transition state (TS) search methods.
- Devised a novel stereochemical manipulation technique to obtain low-energy TS structures.
- Validated AutoCG with Gaussian and ORCA across three benchmark sets, comprising 32 reactions.
- Drafted and revised the manuscript published in J. Chem. Theory Comput. titled Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph.
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Developed MetalloGen, an automated tool for generating 3D conformers of organometallic complexes with challenging polydentate and polyhapto ligands.
- Proposed solutions for polyhapto ligand embedding and conformer refinement.
- Benchmarked MetalloGen with CREST and Gaussian on 80 organometallic complexes from diverse transition metal reactions and real-world catalytic mechanisms.
- Published article in J. Chem. Inf. Model. titled MetalloGen: Automated 3D Conformer Generation for Diverse Coordination Complexes.
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Extended capabilities of ACE-Reaction, a graph-theoretic reaction network exploration method, as part of the Undergraduate Research Program.
- Proposed and implemented an atom mapping scheme for unbalanced reactions using mixed-integer linear programming with SciPy.
- Developed an autoregressive message passing neural network with PyTorch Geometric for sampling reactions within a defined activation barrier.
- Optimized HPC resource allocation of ACE-Reaction; reduced TS search computing cost by 20–30%.
Awards
National Science & Engineering Scholarship
2023 – 2024
Ministry of Science and ICT, Korea
• National award for top academic performance in STEM fields; full tuition for two years.
• National award for top academic performance in STEM fields; full tuition for two years.
Dean's List
Spring 2020, Spring/Fall 2022, Spring/Fall 2023, Fall 2024
KAIST
Technical Skills
Programming and other Languages
Python, MATLAB, JavaScript, LaTeX, Markdown
Libraries
NumPy, SciPy, Matplotlib, RDKit, Plotly, PyTorch, PyTorch Geometric, scikit-learn
Developer Tools
Git, Bash, SSH, SLURM, Vim/Neovim, VS Code, JupyterLab, GitHub, GitHub Pages
Chemistry Tools
Gaussian, ORCA, MOPAC, xTB, CREST, ChemDraw, Avogadro, PyMOL, Mnova
Graphic Design Tools
Adobe Photoshop, Adobe Illustrator
English Proficiency
GRE: Verbal (170, 99%), Quantitative (170, 92%), Analytical Writing (4.5, 83%)
TOEFL: 116 (Reading: 30, Listening: 30, Speaking: 28, Writing: 28)
TOEFL: 116 (Reading: 30, Listening: 30, Speaking: 28, Writing: 28)
Academic Service
KAIST Department of Chemistry Student Council
Daejeon, Korea
Head of the Internationalization Team
Aug 2023 – Feb 2024
Member of the Design Team and the Academic Affairs Team
Mar 2022 – Aug 2023
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Founded the Internationalization Team to support international students and compiled
‘A Guide to the Department of Chemistry’, a comprehensive English-language resource featuring essential information, curated links, and practical guidance. - Supported international students by translating Korean announcements and documents into English and providing Korean-English interpretation at departmental events.
- Designed promotional materials, including pamphlets highlighting Department of Chemistry labs and their research for prospective undergraduate and graduate students.
- Coordinated the 2022 KAIST Chemie Camp, where high school students nationwide were invited to explore and experience cutting-edge chemistry research and education at KAIST.
Publications
- Lee, K.; Park, S.; Park, M.; Kim, W. Y. MetalloGen: Automated 3D Conformer Generation for Diverse Coordination Complexes. J. Chem. Inf. Model. 2025, 65 (21), 11878–11891. DOI: 10.1021/acs.jcim.5c02074
- Lee, K.†; Lee, J.†; Park, S.†; Kim, W. Y. Facilitating Transition State Search with Minimal Conformational Sampling Using Reaction Graph. J. Chem. Theory Comput. 2025, 21 (5), 2487–2500. DOI: 10.1021/acs.jctc.4c01692 (†Equal contribution)
