Welcome to the Kitchin Group
Our group utilizes data science and machine learning to solve problems in catalysis and engineering. Our current focuses include developing machine learned potentials for molecular simulations, and design of experiments for high-throughput experimentation.
News
- March 17, 2025 New publication - CatTsunami Accelerating Transition State Energy Calculations With Pretrained Graph Neural Networks
- February 11, 2025 New publication - Accessing Numerical Energy Hessians With Graph Neural Network Potentials and Their Application in Heterogeneous Catalysis
- February 05, 2025 New publication - Beyond the Fourth Paradigm of Modeling in Chemical Engineering
- February 04, 2025 New publication - Integrated systems-To-Atoms (S2A) Framework for Designing Resilient and Efficient Hydrogen Infrastructure Solutions
- February 03, 2025 New publication - Multiscale Optimization of Formic Acid Dehydrogenation Process via Linear Model Decision Tree Surrogates
Current post (612 and counting)
New publication - CatTsunami Accelerating Transition State Energy Calculations With Pretrained Graph Neural Networks March 17, 2025
In this work, we tackled the challenge of accelerating catalyst discovery by focusing on transition state energy calculations. We show that a graph neural network potential, despite being train ...
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