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 0006, 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. Journal of Chemical Information and Computer Sciences, 64(5):1568-1580, March 2024. [doi]

@article{HelalFBSHKMRKLDXC24,
  title = {Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units},
  author = {Hatem Helal and Jesun Firoz and Jenna A. Bilbrey and Henry Sprueill and Kristina M. Herman and Mario Michael Krell and Tom Murray and Manuel Lopez Roldan and Mike Kraus and Ang Li 0006 and Payel Das and Sotiris S. Xantheas and Sutanay Choudhury},
  year = {2024},
  month = {March},
  doi = {10.1021/acs.jcim.3c01312},
  url = {https://doi.org/10.1021/acs.jcim.3c01312},
  researchr = {https://researchr.org/publication/HelalFBSHKMRKLDXC24},
  cites = {0},
  citedby = {0},
  journal = {Journal of Chemical Information and Computer Sciences},
  volume = {64},
  number = {5},
  pages = {1568-1580},
}