HydraGNN v3.0

Software · Fri Feb 02 00:00:00 EST 2024

DOI:https://doi.org/10.11578/dc.20240131.1· OSTI ID:code-121354 · Code ID:121354

Lupo Pasini, Massimiliano ^[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)

New or improved capabilities included in v3.0 release are as follows: 1. Enhancement in message passing layers through generalization of the class inheritance to enable the inclusion of a broader set of message passing policies Inclusion of equivariant message passing layers from the original implementations of: SchNet (https://pubs.aip.org/aip/jcp/article/148/24/241722/962591/SchNet-A-deep-learning-architecture-for-molecules); DimeNet++ (https://arxiv.org/abs/2011.14115); EGNN models (https://arxiv.org/pdf/2102.09844.pdf) 2. Restructuring of class inheritance for data management 3. Support of DDStore https://github.com/ORNL/DDStore capabilities for improved distributed data parallelism on large volumes of data that cannot fit on intra-node memory capacities 4. Large-scale system support for OLCF-Crusher and OLCF-Frontier

• Software Type: Scientific
• License(s): BSD 3-clause "New" or "Revised" License
• Programming Language(s): Python
• Research Organization: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Science (SC)

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  Primary Award/Contract Number:

  AC05-00OR22725
• DOE Contract Number: AC05-00OR22725
• Code ID: 121354
• OSTI ID: code-121354
• Country of Origin: United States