Purdue University


World-class graduate students and post-docs

Dr. Brett M. Savoie

Principle Investigator

Brett has seven years of experience in high-throughput molecular dynamics simulations, machine learning, and computational methods development. His work has led to numerous recent publications in Science and two issued patents. Since August of 2017, Brett has been an assistant professor in the Davidson School of Chemical Engineering at Purdue.

Dr. Bumjoon Seo

Postdoctoral Scholar

Bumjoon is developing machine learning based extensions to the TAFFI framework. Bumjoon obtained his PhD in chemical engineering from Seoul National University in 2018 under the advisement of Youn-Woo Lee and Won Bo Lee. He joined the group in 2019.

Atheena Jenkins

Graduate Student

Atheena is studying the correlation between conjugated oligomers’ structure and morphology with their optical dielectric properties using theory and ellipsometry as well as computationally investigating the degradation pathways of small molecules during redox processes. Atheena joined Purdue in 2017 and is advised by Dr. Jianguo Mei (chemistry).

Qiyuan Zhao

Graduate Student

Qiyuan is developing automated methods for generating and simulating complex reaction networks with applications for battery electrolytes. Qiyuan joined the group in 2018.

Jack C. Yungbluth

Graduate Student

Jack is studying super-cooled liquids and glasses using molecular dynamics simulations. Jack joined the group in 2018 and is co-advised by Jim Caruthers.

Ying Tan

Graduate Student

Ying is studying charge transfer in novel polymer conductors in collaboration with the Boudouris group. Ying joined the group in 2018.

Zih-Yu Lin

Graduate Student

Lin is developing high-throughput methods for designing and characterizing 2D perovskites as well as the polarizable extensions to the TAFFI framework. Lin joined the group in 2019.

Veerupaksh Singla

Graduate Student

Veeru is working on active learning approaches for efficient exploration of transition state space. Veeru joined the group in 2020.

Hamas Tahir

Graduate Student

Hamas studies the charge and spin transport properties of novel radical polymers, along with a computational approach to device physics in collaboration with Dr. Bryan Boudouris. He joined the group in 2020.

Tianfan Jin

Graduate Student

Tianfan is working on predicting reaction products and interpretating potential mechanisms via machine-learning. Tianfan joined the group in 2020.

Dylan Gilley

Graduate Student

Dylan is developing modeling techniques for reactive systems involving organic conductive materials. He also investigates structure-property relationships in radical polymers. Dylan joined the group in 2020.

Hsuan-Hao Hsu

Graduate Student

Hsuan-Hao's research focuses on the extension of cyclic compounds to the TAFFI framework. He joined the group in 2020.

Tyler Pasut

Graduate Student

Tyler is extending the TAFFI Component Increment Theory to new chemical properties and across chemical space. Tyler joined the group in 2022

Lawal Ogunfowora

Graduate Student

Lawal is studying the degradation mechanisms of organic semiconductors using both physics-based and empirical methodologies. Lawal joined the group in 2021 and is jointly advised by Dr. Jianguo Mei (Chemistry).

Michael Woulfe

Graduate Student

Michael is using machine learning to model and predict how organic molecules decompose under varying conditions. Michael joined the group in 2021.

Dylan Fortney

Graduate Student

Dylan is developing molecular dynamics models of radical polymers to understand how radical chemistry and organization affect conductivity. Dylan joined the group in 2021.

Vignesh Sathyaseelan

Graduate Student

Vignesh is developing reactive molecular dynamics methods to simulate the decomposition mechanisms of solid electrolyte interfaces (SEIs) in batteries. Vignesh joined the group in 2021.

Sai Mahit Vaddadi

Graduate Student

Mahit is developing machine learning methods to accelerate the discovery of transition states for reaction prediction. Mahit joined the group in 2021.

Alex Hale

Undergraduate Student

Alex works on the computational design of organic ligands for mixed conducting 2D perovskites. Alex joined the group in 2019.

Sanjay Garimella

Undergraduate Student

Sanjay works on predicting reaction networks for a wide range of organic species with YARP, the Savoie group's recently developed reaction prediction program. Sanjay joined the group in 2020.

Nick Casetti

Undergraduate Student

Nick works on computational approaches to radical polymer research. He joined the group in 2020.

Ryan Brown

Undergraduate Student

Ryan works on the development of an automated reaction classification model as a member of the YARP project. Ryan joined the group in 2021.


  1. Dr. Stephen Shiring [Postdoctoral Scholar], 2017-2021, The Energy Authority
  2. Dr. Hong Sun [Postdoctoral Scholar], 2020-2021, Lawerence Livermore National Laboratory
  3. Dr. Nicolae C. Iovanac [Graduate Student (PhD)], 2017-2021, Dupont
  4. Dr. Aditi Khot [Graduate Student (PhD)], 2017-2022, The Energy Authority
  5. Mackinzie Farnell [Undergraduate Student], Summer 2019, UC Berkeley PhD
  6. Robert MacKnight [Undergraduate Student], 2020-2021, Carnegie Mellon PhD