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

• June 29, 2021 Youtube live-streamed research talks
• June 21, 2021 New publication "Machine-learning accelerated geometry optimization in molecular simulation"
• March 07, 2021 New publication - Semi-grand Canonical Monte Carlo Simulation of the Acrolein induced Surface Segregation and Aggregation of AgPd with Machine Learning Surrogate Models
• July 09, 2020 New publication SingleNN - Modified Behler–Parrinello Neural Network with Shared Weights for Atomistic Simulations with Transferability
• March 10, 2020 New publication - Parallelized Screening of Characterized and DFT-Modelled Bimetallic Colloidal Co-Catalysts for Photocatalytic Hydrogen Evolution

Current post (566 and counting)

pycse YouTube Channel November 23, 2021

Over the past few months, I have been making a series of short Python videos on YouTube. You can find the playlist at click here for more