Sotiris S. Xantheas

Publication Activity (10 Years)

Years Active: 2009-2024
Publications (10 Years): 6

Top Topics

Prediction Model

Learning Technologies

Massively Parallel

Top Venues

J. Comput. Chem.

J. Chem. Inf. Model.

Int. J. High Perform. Comput. Appl.

Publications

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
Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units. J. Chem. Inf. Model. 64 (5) (2024)
Jenna A. Bilbrey, Kristina M. Herman, Henry Sprueill, Sotiris S. Xantheas, Payel Das, Manuel Lopez Roldan, Mike Kraus, Hatem Helal, Sutanay Choudhury
Reducing Down(stream)time: Pretraining Molecular GNNs using Heterogeneous AI Accelerators. CoRR (2022)
Hatem Helal, Jesun Firoz, Jenna A. Bilbrey, Mario Michael Krell, Tom Murray, Ang Li, Sotiris S. Xantheas, Sutanay Choudhury
Extreme Acceleration of Graph Neural Network-based Prediction Models for Quantum Chemistry. CoRR (2022)
Jiri Brabec, Jan Brandejs, Karol Kowalski, Sotiris S. Xantheas, Örs Legeza, Libor Veis
Massively parallel quantum chemical density matrix renormalization group method. J. Comput. Chem. 42 (8) (2021)
Francis J. Alexander, James 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 Ramakrishniah, 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
Co-design Center for Exascale Machine Learning Technologies (ExaLearn). Int. J. High Perform. Comput. Appl. 35 (6) (2021)
Sutanay Choudhury, Jenna A. Bilbrey, Logan T. Ward, Sotiris S. Xantheas, Ian T. Foster, Joseph P. Heindel, Ben Blaiszik, Marcus E. Schwarting
HydroNet: Benchmark Tasks for Preserving Intermolecular Interactions and Structural Motifs in Predictive and Generative Models for Molecular Data. CoRR (2020)
Ryoji Kusaka, Yoshiya Inokuchi, Sotiris S. Xantheas, Takayuki Ebata
Structures and Encapsulation Motifs of Functional Molecules Probed by Laser Spectroscopic and Theoretical Methods. Sensors 10 (4) (2010)
Edoardo Aprà, Alistair P. Rendell, Robert J. Harrison, Vinod Tipparaju, Wibe A. de Jong, Sotiris S. Xantheas
Liquid water: obtaining the right answer for the right reasons. SC (2009)