Grier Jones, fifth year chemistry PhD student, recently won a poster competition at the spring meeting of the American Chemical Society (ACS). His poster, entitled “Exploring the topology of electronic correlation with graph neural networks” earned the NVIDIA GPU Award for Best GPU Poster. The award targets excellent computational chemistry research using a graphical processing unit (GPU).
GPUs are most often associated with the high-quality images seen on gaming computers. However, the highly parallelized architecture of GPUs offers an acceleration platform that can outperform central processing units (CPUs) when processing large amounts of data in parallel. This has implications for scientific computing and machine learning applications, which have traditionally used CPUs.
Jones has developed a novel computational model that incorporates GPUs with graph neural networks (GNNs) and topological data analysis (TDA) to explore the topology of electron correlation. By incorporating two central motifs of the machine learning projects in the Vogiatzis lab, Data-Driven Quantum Chemistry (DDQC) and the application of persistent homology this study provides new perspectives on both the topological nature of electron correlation and the data-driven algorithms used to capture electron correlation.
For the purposes of this study, GPUs provided by the Infrastructure for Scientific Applications and Advanced Computing (ISAAC) cluster at the University of Tennessee were used. Training machine learning models on GPUs allows for the exploration of large datasets by reducing the computational time required to train the models. As a second step, persistent homology was used to characterize the transferability in the machine learning models between system size.
Jones expressed his gratitude to the Graduate Student Senate Travel Award and the Vogiatzis’ NSF-CAREER award for providing financial support for his participation in the ACS Spring 2023 National Meeting in Indianapolis. The award provides a professional workstation-level NVIDIA GPU, which Grier is excited to incorporate into his current and future projects.
The NVIDIA GPU Award for Best GPU Poster is a competitive biannual award sponsored by NVIDIA and the American Chemical Society’s Division of Computers in Chemistry.