Skip to content Skip to main navigation Report an accessibility issue

Machine Learning and Artificial Intelligence

The theoretical and computational division of the Department of Chemistry hosted the 2019 Southeastern Theoretical Chemistry Association (SETCA) meeting this spring at the University of Tennessee, Knoxville.

SETCA has a longstanding tradition of excellence in bringing together these communities to address the widespread challenges of computational chemists. This year’s meeting included a Scientific Programming Workshop designed for undergraduate research students, two poster sessions, 12 invited speakers, and a dinner banquet with keynote speaker Weitao Yang.

With more than 80 posters presented at the SETCA poster session, only six received awards:

Jacob Townsend
Jacob Townsend
  • The Quest for a Local Representation of Virtual Spaces for Embedded Wave Functions, Daniel Claudino, Virginia Tech
  • Computational Studies on Substrate Binding Motifs in Dissimilatory Sulfite Reductase, Alexa Griffith, Oak Ridge National Laboratory
  • Modeling of Structural Features in Lignin Based Composite Materials by Hierarchical Decomposition of the Radial Distribution Function, Dayton G. Kizzire, University of Tennessee
  • Approaches for Machine Learning of Ab Initio Intermolecular Properties, Derek P. Metcalf, Georgia Institute of Technology
  • Quantifying Protein Contact Networks through Residue-Residue Pair Interaction Energies, Thomas J. Summers, University of Memphis
  • Data-driven Acceleration of the Coupled-cluster Eigensolver, Jacob Townsend, University of Tennessee

“Machine learning is revolutionizing our world in the areas of speech recognition, web searching, recommendation systems, and even self-driving cars,” said Jacob Townsend, graduate student in the Vogiatzis lab, who presented research about machine learning. “The framework for machine learning and artificial intelligence has rapidly developed. Our goal is to incorporate these advances in modern quantum chemical applications.”

Jacob was also awarded a travel grant to present his research at Georgia Tech for the Machine Learning in Science and Engineering (MLSE) conference.

“The SETCA conference was an excellent experience to see the developments in our field,” he said. “Computational and theoretical chemistry is rapidly evolving, thanks to advances in theory and computer systems. It is an amazing experience to network with fellow theoretical chemists and learn from their expertise.”

Learn More