Publications

2026

1. ET&C

   A flux-based bioaccumulation model for growing organisms: integrating advective–diffusive uptake at exchange organs into dynamic energy budget theory

   Jong-Hyeon Lee^* and Chan Young Joe

   Environmental Toxicology and Chemistry, 2026

   DOI Preprint Bib

   

   @article{Lee2026ETC,
     author = {Lee, Jong-Hyeon and Joe, Chan Young},
     title = {A flux-based bioaccumulation model for growing organisms: integrating advective--diffusive uptake at exchange organs into dynamic energy budget theory},
     journal = {Environmental Toxicology and Chemistry},
     shortjournal = {Environ. Toxicol. Chem.},
     year = {2026},
     pages = {vgag253},
     doi = {10.1093/etojnl/vgag253},
     preprint = {10.26434/chemrxiv.15002330/v1},
   }

2. JCC

   Evaluating in-context learning in large language models for molecular property regression

   Chan Young Joe, Kyungwoo Song^*, and Rakwoo Chang^*

   Journal of Computational Chemistry, 2026

   Outstanding Paper Award DOI Bib

   

   Outstanding Paper Award from the President of the University of Seoul (Jan. 2026)

   @article{Joe2026JCC,
     author = {Joe, Chan Young and Song, Kyungwoo and Chang, Rakwoo},
     title = {Evaluating in-context learning in large language models for molecular property regression},
     journal = {Journal of Computational Chemistry},
     shortjournal = {J. Comput. Chem.},
     year = {2026},
     volume = {47},
     number = {2},
     pages = {e70308},
     doi = {10.1002/jcc.70308},
   }

2026

1. Which steps do self-driving laboratories automate? A cross-field database of published closed-loop platforms

   Chan Young Joe^*

   2026

   Manuscript in preparation; to be submitted to Journal of Chemical Information and Modeling
2. Silent but deadly? Physics says seldom, memory says mostly

   Chan Young Joe^*

   2026

   Manuscript in preparation; to be posted on ChemRxiv

2026

1. Modeling membrane permeability, biotransformation rate and assimilation efficiency constants of complex organic chemicals using machine learning

   Hyeonsu Sim, Chan Young Joe^*, and Rakwoo Chang^*

   137th General Meeting of the Korean Chemical Society, Apr 2026 · Poster PHYS.P-479
2. Integrated DEB-TK model for fish bioaccumulation assessment of neutral organic chemicals: theoretical formulation and empirical validation

   Chan Young Joe and Jong-Hyeon Lee^*

   2026 Spring General Meeting of the Korean Society of Environmental Health, Jeju, Korea, May 2026 · Poster P-EaRA-40 · Best Poster Award

2025

1. Evaluating in-context learning in large language models for molecular property regression

   Chan Young Joe, Kyungwoo Song^*, and Rakwoo Chang^*

   Pacifichem 2025, Honolulu, HI, Dec 2025 · Poster PHY006
2. Modeling membrane permeability and biotransformation rate constants of complex organic chemicals using machine learning and retrieval-augmented LLMs

   Chan Young Joe, Hyeonsu Sim, and Rakwoo Chang^*

   136th General Meeting of the Korean Chemical Society, Changwon, Korea, Oct 2025 · Poster PHYS.P-149
3. Exploring in-context learning in large language models for molecular property prediction and chemical screening

   Chan Young Joe and Rakwoo Chang^*

   2025 Fall Meeting of the Korean Society of Environmental Toxicology & Chemistry, 2025 · Poster
4. Advancing chemical property prediction using in-context learning and representation enhancements in large language models

   Chan Young Joe and Rakwoo Chang^*

   135th General Meeting of the Korean Chemical Society, Suwon, Korea, Apr 2025 · Poster PHYS.P-9

2024

1. Hybrid molecular dynamics simulations using a multigraining approach

   Chan Young Joe, Janghee Hong, and Rakwoo Chang^*

   134th General Meeting of the Korean Chemical Society, 2024 · Poster PHYS.P-81
2. Predicting chemical compound solubility and toxicity using GPT models: a comparative analysis

   Chan Young Joe and Rakwoo Chang^*

   2024 Fall Meeting of the Korean Society of Environmental Toxicology & Chemistry, Oct 2024 · Poster · Best Poster Award
3. Predicting chemical compound solubility with GPT models: a comparative analysis

   Chan Young Joe and Rakwoo Chang^*

   133rd General Meeting of the Korean Chemical Society, 2024 · Poster

2023

1. Exploring physical and biological phenomena through computational molecular modeling

   Chan Young Joe, Janghee Hong, Youhyun Nam, Minjun Jung, and Rakwoo Chang^*

   KIChE C1 Gas Refinery Symposium, 2023 · Poster