Sotiris S. Xantheas

According to our database, Sotiris S. Xantheas authored at least 9 papers between 2009 and 2025.

Collaborative distances:

• Dijkstra number of four.
• Erdős number of four.

2025

Optimizing Data Distribution and Kernel Performance for Efficient Training of Chemistry Foundation Models: A Case Study with MACE.

Jesun Sahariar Firoz, Franco Pellegrini, Mario Geiger, Darren Hsu, Jenna A. Bilbrey, Han-Yi Chou, Maximilian Stadler, Markus Höhnerbach, Tingyu Wang, Dejun Lin, Emine Küçükbenli, Henry W. Sprueill, Ilyes Batatia, Sotiris S. Xantheas, MalSoon Lee, Christopher J. Mundy, Gábor Csányi, Justin S. Smith, Ponnuswamy Sadayappan, Sutanay Choudhury

Proceedings of the 34th International Symposium on High-Performance Parallel and Distributed Computing, 2025

2024

Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units.

Hatem Helal, Jesun Firoz, Jenna A. Bilbrey, Henry Sprueill, Kristina M. Herman, Mario Michael Krell, Tom Murray, Manuel Lopez Roldan, Mike Kraus, Ang Li, Payel Das, Sotiris S. Xantheas, Sutanay Choudhury

J. Chem. Inf. Model., March, 2024

2022

Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry.

Hatem Helal, Jesun Firoz, Jenna A. Bilbrey, Mario Michael Krell, Tom Murray, Ang Li, Sotiris S. Xantheas, Sutanay Choudhury

CoRR, 2022

Reducing Down(stream)time: Pretraining Molecular GNNs using Heterogeneous AI Accelerators.

Jenna A. Bilbrey, Kristina M. Herman, Henry Sprueill, Sotiris S. Xantheas, Payel Das, Manuel Lopez Roldan, Mike Kraus, Hatem Helal, Sutanay Choudhury

CoRR, 2022

2021

Massively parallel quantum chemical density matrix renormalization group method.

Jiri Brabec, Jan Brandejs, Karol Kowalski, Sotiris S. Xantheas, Örs Legeza, Libor Veis

J. Comput. Chem., 2021

Co-design Center for Exascale Machine Learning Technologies (ExaLearn).

Francis J. Alexander, James A. Ang, Jenna A. Bilbrey, Jan Balewski, Tiernan Casey, Ryan Chard, Jong Choi, Sutanay Choudhury, Bert J. Debusschere, Anthony M. DeGennaro, Nikoli Dryden, J. Austin Ellis, Ian T. Foster, Cristina Garcia-Cardona, Sayan Ghosh, Peter Harrington, Yunzhi Huang, Shantenu Jha, Travis Johnston, Ai Kagawa, Ramakrishnan Kannan, Neeraj Kumar, Zhengchun Liu, Naoya Maruyama, Satoshi Matsuoka, Erin McCarthy, Jamaludin Mohd-Yusof, Peter Nugent, Yosuke Oyama, Thomas Proffen, David Pugmire, Sivasankaran Rajamanickam, Vinay Ramakrishnaiah, Malachi Schram, Sudip K. Seal, Ganesh Sivaraman, Christine Sweeney, Li Tan, Rajeev Thakur, Brian Van Essen, Logan T. Ward, Paul M. Welch, Michael Wolf, Sotiris S. Xantheas, Kevin G. Yager, Shinjae Yoo, Byung-Jun Yoon

Int. J. High Perform. Comput. Appl., 2021

2020

HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data.

Sutanay Choudhury, Jenna A. Bilbrey, Logan T. Ward, Sotiris S. Xantheas, Ian T. Foster, Joseph P. Heindel, Ben Blaiszik, Marcus E. Schwarting

CoRR, 2020

2010

Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods.

Ryoji Kusaka, Yoshiya Inokuchi, Sotiris S. Xantheas, Takayuki Ebata

Sensors, 2010

2009

Liquid water: obtaining the right answer for the right reasons.

Edoardo Aprà, Alistair P. Rendell, Robert J. Harrison, Vinod Tipparaju, Wibe A. de Jong, Sotiris S. Xantheas

Proceedings of the ACM/IEEE Conference on High Performance Computing, 2009