World-class graduate students and post-docs
Brett has decades of experience in computational methods development and simulations applied to characterizing, predicting, and designing organic molecules and materials. As a faculty member he is focused on sustaining a world-class research team and cultivating the success of the talented researchers that work in the group. In August 2022, Brett was promoted to the Charles Davidson Associate Professor of Chemical Engineering. In August 2024, Brett moved to the University of Notre Dame and is the Coyle Mission Collegiate Professor of Chemical and Biomolecular Engineering. Brett is the founding director of the University of Notre Dame Scientific Artificial Intelligence (SAI) Initiative and deputy director of the UND data, AI, and Computation (DAC) initiative.
Soumi is working on methods and software development, and simulations associated with chemical machine learning and reaction prediction projects. Soumi joined the group in 2024.
Ericka is working on degradation chemistry reaction prediction and machine learning for property prediction. Ericka joined the group in 2024.
Tyler is extending the TAFFI Component Increment Theory to new chemical properties and across chemical space. Tyler joined the group in 2022
Zhichen is developing multi-ligands and multiple active site ligands for 2D perovskites using molecular dynamics simulations. Zhichen joined the group in 2022.
Begum is working on the computational design of mixed conducting polymers. Begum joined the group in 2022.
Mitchell is developing an algorithm to determine reaction mechanisms present in the YARP database. Mitchell joined the group in 2022.
Andrew is developing predictive methods to determine structure-function figures of merit of radical structures utilized in mixed conducting polymers. Andrew joined the group in 2022.
Drew is working on developing machine learning models for reaction deduction and product determination from different analytical techniques. Drew joined the group in 2022.
Yun-Ke is developing predictive methods for discovery of organic radicals in conductive polymers. Yun-Ke joined the group in 2023.
Thomas is working on chemical reaction and reaction network modelling, including expanding on the group's previous work with the YARP and YAKS software packages, with the goal of 2-way network exploration. Thomas joined the group in 2024.
Bryan is developing few-shot capable property prediction models for data-scarce scenarios. Bryan joined the group in 2024.
Kaden is working in molecular dynamics for drug delivery. Kaden joined the group in 2025.
Charlie is working with large language models for property prediction. Charlie joined the group in 2025.
Tanveer is working with machine learning models for reaction prediction problems. Tanveer joined the group in 2025.