Acceleration of Graph Neural Network-Based Prediction Models in Chemistry via Co-Design Optimization on Intelligence Processing Units-Reference-Cited by-同舟云学术

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

Published:2024-02-21 Issue:5 Volume:64 Page:1568-1580
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Helal Hatem¹,Firoz Jesun²,Bilbrey Jenna A.³,Sprueill Henry³,Herman Kristina M.⁴^ORCID,Krell Mario Michael¹,Murray Tom¹,Roldan Manuel Lopez¹,Kraus Mike¹,Li Ang⁵,Das Payel⁶^ORCID,Xantheas Sotiris S.⁴⁵^ORCID,Choudhury Sutanay⁵

Affiliation:

1. Graphcore, Kett House, Station Rd, Cambridge CB1 2JH, U.K.

2. Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 1100 Dexter Ave N, Seattle, Washington 98109, United States

3. Artificial Intelligence and Data Analytics Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99352, United States

4. Department of Chemistry, University of Washington, Seattle, Washington 98185, United States

5. Advanced Computing, Mathematics and Data Division, Pacific Northwest National Laboratory, 902 Battelle Boulevard, Richland, Washington 99352, United States

6. IBM Research, Yorktown Heights, New York 10598, United States

Funder

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.3c01312

Reference69 articles.

1. On scientific understanding with artificial intelligence

2. The Role of Machine Learning in the Understanding and Design of Materials

3. Exploring the GDB-13 chemical space using deep generative models

4. Accelerated antimicrobial discovery via deep generative models and molecular dynamics simulations

5. Informing geometric deep learning with electronic interactions to accelerate quantum chemistry

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