Welcome to Sihyun Park’s Website!

I am a second-year M.S. student in Automated Science at Carnegie Mellon University, within the Computational Biology Department of the School of Computer Science. I am currently working with Prof. David Koes at the University of Pittsburgh and Prof. Olexandr Isayev at Carnegie Mellon University. My research focuses on artificial intelligence for drug discovery, particularly molecular generative models and discrete diffusion methods.

Previously, I received my B.S. in Chemistry with a minor in Computer Science from KAIST, where I worked with Prof. Woo Youn Kim.

Outside the lab, I enjoy taking photos, running, and watching baseball games.

Selected Publications

FragFlex: Fragment-Based Flexible Molecular Generation for Exploring Vast Chemical Space
Sihyun Park, David Ryan Koes
MoML 2026 (Poster); NeurIPS 2026 AI for Drug Discovery Workshop
Paper Code

Discrete Diffusion Playground: A 2D Benchmark for Discrete Generative Models
Justin Shao*, Sihyun Park*, David Ryan Koes, Maria Chikina
NeurIPS 2026, Evaluations & Datasets Track
Code

* Equal contribution.

Education

Carnegie Mellon University

• Aug. 2025 – May 2027 (Expected)
• M.S. in Automated Science
• Computational Biology Department, School of Computer Science

Korea Advanced Institute of Science and Technology (KAIST)

• Feb. 2018 – Feb. 2025
• B.S. in Chemistry, Minor in Computer Science
• GPA: 4.01 / 4.30 (3.88 / 4.00), Summa Cum Laude

Georgia Institute of Technology

• Aug. 2022 – May 2023
• Exchange Student

Korea Science Academy (KSA) of KAIST

• Mar. 2015 – Feb. 2018
• A special high school for gifted students in science