Machine Learning-Enhanced Multiscale Simulations for Soft Material Modeling

Members

Principal Investigator

Chun-I Wang (he/him)

Assistant Professor of Chemistry, Lehman College, CUNY
Doctoral Faculty of Ph.D. Program in Chemistry, CUNY Graduate Center
Doctoral Faculty of Ph.D. Program in Biochemistry, CUNY Graduate Center

✉️ chuni.wang@lehman.cuny.edu
🏢 Room 336 Davis Hall, Lehman College

Academic Experience & Education

Postdoctoral Researcher, Department of Chemistry, University of Illinois at Urbana-Champaign, IL (2021-2024)
Postdoctoral Researcher, Institute of Chemistry, Academia Sinica, Taiwan (2017-2021)
Ph.D., Chemical Engineering, National Chung Cheng University, Taiwan (2017)
B.S., Chemical Engineering, National Chung Cheng University, Taiwan (2010)

Prof. Wang has been an assistant professor at Lehman College, City University of New York, since Fall 2024. He earned his PhD in Chemical Engineering from National Chung Cheng University, Taiwan, in 2017, where he investigated the self-assembly and solvation behavior of polymers and nanoparticles using molecular dynamics simulations. From 2017 to 2021, he was a postdoctoral researcher at the Institute of Chemistry, Academia Sinica, Taiwan, where he spearheaded the institute’s first machine learning (ML)-driven project on electronic coupling predictions for organic semiconductors, achieving exceptional accuracy while reducing computational costs by a factor of 10,000 compared to density functional theory (DFT) methods. From 2021 to 2024, he served as a postdoctoral researcher at the University of Illinois at Urbana-Champaign, developing electronic coarse-graining models integrated with ML to reveal charge transport mechanisms in organic semiconductors without requiring traditional backmapping or additional DFT calculations. His current research combines ML and data science with multiscale simulations to investigate structure-property relationships in advanced soft materials.

Graduate Students

Anthony Fosu

Anthony Fosu is a first-year Ph.D. student in the Chemistry program at the CUNY Graduate Center. He earned his B.Sc. (Hons) in Chemistry from Kwame Nkrumah University of Science and Technology (KNUST), Ghana, in 2021. He went on to complete his M.Sc. in Chemistry at the University of Massachusetts Amherst in 2024.

Undergraduate Students

Prince Frimpong

Prince is a sophomore majoring in Chemistry. He found chemistry to be way more fascinating than other science courses because it breaks down the core building blocks of life. He is exploring the use of density functional theory (DFT) calculations to investigate the electronic structure of NIF polymer dots.

Oberia Haines

Oberia is a senior majoring in Anthropology and minoring in Disability Studies. Her research involves data analysis and using MD simulations to characterize the multiscale molecular structure of liquid-crystalline materials.

Paul Gyasi

Paul is a sophomore majoring in Biology with research interests at the intersection of computational methods and the life sciences. His current work focuses on developing machine learning models to predict aqueous solubility, a key property in drug discovery and molecular design.

ALUMNI

Lane Dibier (UG, Mar 2025 - Aug 2025)
Genesis Fermin (UG, Mar 2025 - Jun 2025)
Madeline Franco (UG, Feb 2025 - May 2025)

Page updated

Google Sites

Report abuse