John Kitchin studies catalysis on metals and metal oxides using density functional theory. He develops software for modeling materials, solving engineering problems, and writing scientific documents. He also studies new materials for CO2 capture applications.

Kitchin completed his B.S. in chemistry at North Carolina State University. He completed an M.S. in materials science and a Ph.D. in chemical engineering at the University of Delaware in 2004 under the advisement of Dr. Jingguang Chen and Dr. Mark Barteau.

He received an Alexander von Humboldt postdoctoral fellowship and lived in Berlin, Germany for 1½ years studying alloy segregation with Karsten Reuter and Matthias Scheffler in the Theory Department at the Fritz Haber Institut. Kitchin began a tenure-track faculty position in the Chemical Engineering Department at Carnegie Mellon in January 2006. He was awarded a DOE Early Career award in 2010. He received a Presidential Early Career Award for Scientists and Engineers in 2011.

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John Kitchin
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Using Machine Learning to Improve Molecular Simulations


2004 Ph.D., Chemical Engineering, University of Delaware

2002 MS, Materials Science and Engineering, University of Delaware

1996 BS, Chemistry, North Carolina State University

Media mentions

Chemical Engineering

Researchers develop package to accelerate geometry optimization in molecular simulation

John Kitchin is speeding up molecular simulation by providing a neural network-based active learning method that accelerates geometric optimization.

CMU Engineering

Move to remote research invites innovation

While much of our lives can now function remotely, the transition to online poses unique challenges for academia—particularly for research universities like Carnegie Mellon.

CMU Engineering

New software makes science more replicable

John Kitchin has developed a comprehensive scientific reporting software, known as SCIMAX, which aims to make studies more reliable and more replicable.


Kitchin discusses hurdles in machine learning

ChemE’s John Kitchin was a keynote speaker at the Pacific Northwest National Laboratory conference and discussed issues in applying computations from machine learning to experimental research.

Kitchin receives grant from DOE’s Office of Science

ChemE’s John Kitchin received a grant from the U.S. Department of Energy’s Office of Basic Energy Sciences to study selectivity in the single atom alloy limit.