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  "comments" "[non-backward-compatible]\n\nBugfixes:\n1. This release fixes the incomplete graph construction bug in the TorchML driver. Under certain conditions, original TorchML driver will create inconsistent edge_graphs resulting in incorrect energies for single contributing particles. It also resulted in the failiure of the MACE portable models. This release fixes it by explicitly adding bi-directional edges.\n\nEnhancements:\n1. Automatic memory management: All memory allocations in the newer model driver is either smart pointers or STL containers. Thus resulting in more robust memory management and ensuring no leaks.\n2. Torch tensor cloning: The MLModel class appropriately clones the tensors on CPU. This gurantees valid memory during the ML operation. Earlier tensors were cloned only for GPU and the TorchML driver was responsible for keeping the underlying memory structure valid. \n3. Isolation of MLModel class: All of ML inference part now lives in the MLModel class with clean speration from the TorchML interface. This ensures future-proofing and also makes adding support for newer ML frameworks easy.\n4. KIM-API compliance: This iteration follows the KIM-API conventions more rigrously, with newer functions like WriteParametrizedModel, and extensive pointer validations. This should result in the correct model behavior across different simulators.\n\nBreaking changes:\n1. Force-gradient convention: Original model driver expected the models to return energy and gradients with respect to the positions for performance reasons. The model driver then negated the gradients to get forces. This was an inconsistent convention, as most models either provide the energy only, or energy and forces. Now the model driver expects that the models will return forces and not gradients. This ensures that direct force predicting models also work consistently."
  "event-type" "revised-version-creation"
  "extended-id" "TorchML__MD_173118614730_001"
  "timestamp" "2025-03-17 01:39:34"
  "user-id" "729049db-685a-43b1-97a8-617daa2586ba"}
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  "comments" ""
  "event-type" "initial-creation"
  "extended-id" "TorchML__MD_173118614730_000"
  "timestamp" "2024-02-05 06:07:47"
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