Summary
New or improved capabilities included in v3.0 release are as follows:
- 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 https://www.google.com/url?sa=t&rct=j&q=&esrc=s&source=web&cd=&ved=2ahUKEwjB_trwsrqCAxVUMlkFHRWjAmkQFnoECBcQAQ&url=https%3A%2F%2Farxiv.org%2Fpdf%2F2102.09844&usg=AOvVaw3Ey_bFHJxpm9_xFxbSqWAq&opi=89978449 models
- Restructuring of class inheritance for data management
- 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
- Large-scale system support for OLCF-Crusher and OLCF-Frontier