Underwood International College

SEMINAR ANNOUNCEMENT:

We're thrilled to be hosting a ISE seminar by Joonyoung Joung, PhD from Kookmin University.

Please join us TODAY Wednesday, May 21 at 3:00pm, Veritas B320 for the ISE Special Seminar.

All students and faculty are welcome! 

Speaker: Joonyoung Joung, PhD, Kookmin University

Talk Title: Machine Learning for Chemical Reaction Mechanism Prediction: From Dataset Construction to Machine Learning Models

Where: Veritas B, 320

When: 3:00pm Wednesday, 5/21

Description: Predicting chemical reaction mechanisms is essential for understanding intermediate steps, optimizing reaction conditions, and minimizing byproducts. However, existing datasets primarily focus on overall reactions (reactant-product pairs), lacking detailed intermediate information. To address this gap, intermediates were imputed using expert-defined templates, resulting in a large-scale mechanistic dataset. This dataset enabled training conventional machine learning models, originally designed for overall reaction prediction, to instead predict detailed mechanistic pathways. While these models demonstrated varying strengths, they also had key limitations, such as struggles with mass and electron conservation. To overcome these shortcomings, FlowER, a model leveraging Flow Matching for Electron Redistribution, was developed. FlowER enforces strict conservation laws while maintaining accuracy and scalability. In this presentation, I will discuss the strengths and weaknesses of these models, their potential applications, and how they contribute to advancing our understanding of chemical reaction mechanisms.