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
- April 11, 2025 New publication - A Classification-based Methodology for the Estimation of Binary Surfactant Critical Micelle Concentrations
- 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
Current post (613 and counting)
New publication - A Classification-based Methodology for the Estimation of Binary Surfactant Critical Micelle Concentrations April 11, 2025
In our latest paper, we developed a high-throughput method to efficiently determine the critical micelle concentration (CMC) of binary surfactant mixtures using a 96-well plate setup. Instead o ...
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