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Designing new catalysts with machine learning

Friday, April 12, 2019

How do you design a high-performing catalyst? A typical scientist might make a guess based on observations and then test the idea in the lab to see what happens. In this scenario, progress is sluggish and breakthroughs are erratic.

A team of CEBC chemists hope to speed up discovery by using machine learning. This branch of artificial intelligence is gaining fresh momentum because of recent advances in computing capacity. Machine learning uses advanced algorithms to organize enormous datasets, spot patterns and make predictions—with only minimal input from humans.

But in order for machine learning to accelerate innovation in catalyst design, someone has to create and test algorithms for the system. Professors Marco Caricato, Ward Thompson and Brian Laird from KU’s Department of Chemistry have earned a four-year, $1.6 million award from the U.S. Department of Energy (DOE) to carry out this investigation.

Working with collaborators at the University of Illinois Urbana-Champaign, the team seeks to develop algorithms and software that decipher trends in materials used to catalyze ethylene epoxidation and polymerization.

The work is in line with DOE’s Exascale Initiative, which is a major push to capture the next era of high-end computing and stimulate U.S. competitiveness through aggressive technology development.



CEBC Calendar

October 6, Tuesday - CEBC Colloquium / NRT Seminar Series
9:00 a.m., via Zoom
Milind Kantak, INVISTA, Intellectual Property Manager and Chemical Engineer
"Intellectual Property and Industry Perspective"

October 13, Tuesday - CEBC Colloquium / NRT Seminar Series
9:00 a.m., via Zoom
Mei Liu, University of Kansas Medical Center, Associate Professor of Medical Informatics
"Artificial Intelligence: A Catalyst for Date-Driven Medicine"

October 13, Tuesday - Fall Industry Advisory Board Meeting, Part I
11:00 a.m. - 1:00 p.m., via Zoom
Register

October 14, Wednesday - Mandatory Safety Meeting 
9:00 a.m., via Zoom
Presenter: Kirk Snavely, Topic: TBA
This meeting is mandatory for all CEBC researchers working at 1501 Wakarusa

October 23, Tuesday - Fall Industry Advisory Board Meeting, Part II
9:00 - 11:00 a.m., via Zoom
Register

October 27, Tuesday - CEBC Colloquium / NRT Seminar Series
9:00 a.m., via Zoom
Elsa Olivetti, MIT, Professor, Dept. of Materials Science & Engineering
"Bridging the gap between literature data extraction and materials informatics"

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