Upcoming Seminars

Machine-Learned Physical Properties for Molecular Design

Wednesday, May 8, 2024 | 9:00 AM
Location: 467 ISE Lab | Zoom

This talk gives an overview of our work on the predictions of physical properties and the use of these predictions for molecular design. We have been employing Graph Neural Networks and Generative Machine Learning. The calculation, estimation and prediction of physical properties is crucial for the design of chemical products and processes. As such chemical engineering has devoted substantial effort over decades, spanning experimental work, macroscopic semi-empirical thermodynamic models to a-priori predictive models. In the last years many research groups have employed modern techniques from machine learning. A particular challenge is the relatively small number of data. We present an overview of our employed and developed methods, the various physical properties predicted, and the effect of physics-informed machine learning. We also demonstrate how the predictions can be used for molecular design, with a focus on fuel synthesis from biomass and hydrogen.

Past Seminars

Heterogenous Catalytic Technologies to Decarbonize Plastic Industry

Monday, April 29, 2024 | 1:00 PM
Location: 366 CLB

Reaction Engineering Short Course

Wednesday, April 17, 2024 | 10:00 AM – 2:00 PM
Location: 366 CLB

The Energy Transition for the Chemicals and Materials Industry

Tuesday, April 16, 2024 | 2:30 PM
Location: 322 ISE Lab

Tandem Electrocatalysis – Thermocatalysts for CO2 Conversion​

Monday, April 1, 2024 | 10:00 AM
Location: 366 CLB

A Process Systems Framework for Design, Optimization, and Control of Modular Energy Systems​

Thursday, March 14, 2024 | 2:00 PM
Location: 322 Harker Lab and Zoom

Electrochemical Approaches to Decarbonizing Fuels and Chemicals

Wednesday, December 6, 2023 | 2:00 PM
Location: 366 Colburn Lab and Zoom

Advanced Catalysts for Hydrogen Fuel Cell Technologies

Wednesday, November 15, 2023 | 2:00 PM
Location: 366 Colburn Lab and Zoom

Explore More

We invite you to learn more about CCST and the exciting world of catalysis at the University of Delaware!


Center for Catalytic Science & Technology • 150 Academy Street • Newark, DE 19716