User Manual - HydraGNN: Distributed PyTorch Implementation of Multi-Headed Graph Convolutional Neural Networks

Technical Report · Wed Nov 01 04:00:00 EDT 2023

DOI:https://doi.org/10.2172/2224153· OSTI ID:2224153

Pasini, Massimiliano Lupo ^[1]; Choi, Jong Youl ^[1]; Zhang, Pei ^[1]; Baker, Justin ^[2]

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1. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
2. Univ. of Utah, Salt Lake City, UT (United States)

This document serves as user manual for HydraGNN, a scalable graph neural network (GNN) architecture that allows for a simultaneous prediction of multiple target properties using multi-task learning (MTL). The HydraGNN architecture is constructed by successive superposition of three different sets of layers. The first set is made of message-passing layers to exchange information across nodes in the graph and use this to update the nodal features. The second set is made of global pooling layers that aggregate information from all the nodes in the graph and map it into a scalar, and is needed only for global target properties that are related to the entire graph. The third set of layers is dedicated to the implementation of MTL, which is enabled by forking of the architecture into separate heads, each one of them dedicated to the predictive task of one specific target property. Through an object-oriented programming paradigm, HydraGNN is templated over different message-passing policies, which allows for a user-friendly hyperparameter study to assess the sensitivity of the predictive performance of the HydraGNN architecture on a specific dataset with respect to the choice of the message-passing policy. The object-oriented paradigm used by HydraGNN also allows for a user-friendly inclusion of newly developed message passing policies within the existing framework. HydraGNN supports distributed computing capabilities for scalable data reading and scalable training on leadership-class supercomputers.

• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Advanced Scientific Computing Research (ASCR); USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: AC05-00OR22725; SC0023490
• OSTI ID: 2224153
• Report Number(s): ORNL/TM--2023/3203
• Country of Publication: United States
• Language: English

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97 MATHEMATICS AND COMPUTING