Skip to content

v0.8.304

Choose a tag to compare

@github-actions github-actions released this 10 Apr 21:32
· 1236 commits to main since this release
  • flake8/linter fixes
  • some simplification of the inference cache internal logic
  • flake8/linter fixes
  • new InferenceCache class that wraps endpoints and caches results
  • flake8/linter fixes
  • adding a conformer timeout mechanism
  • don't print out the metrics when they are empty
  • updating 3D feature endpoint docs
  • changing the complexity logic and adding more details on the SMARTs patterns
  • changing the number of threads option for the conformation
  • putting in a bit of logic to not recreate the model
  • changing the batch_size and bigger image
  • updating the 3D docs
  • flake8/linter fixes
  • add a 3D Endpoint test
  • flake8/linter fixes
  • a bunch of changes for the 3D descriptor endpoint and supporting utils/tests
  • flake8/linter fixes
  • updating the complexity check and ripping out the timeout that doesn't work with C++ code/optimizer
  • flake8/linter fixes
  • adding corner case tests
  • adding a UFFHasAllMoleculeParams() check before sending to conformer
  • adding 3D molecular descriptors in the overview page
  • flake8/linter fixes
  • adding a blog about our 3D descriptors endpoint
  • a bunch of updates to our 3D descriptors calculations
  • 3D endpoint tuning: bump serverless memory to 6144MB and reduce batch size to 10
  • SageMaker v3 fixes: OutputDataConfig compression_type and training_harness auto-copy
  • add a readme that show how to deploy
  • adding the training_harness copy for custom model scripts
  • adding OutputDataConfig args for our model training parameters
  • flake8/linter fixes
  • adding a complexity check for the 3D Features Calculation to address slow endpoint times
  • bumping versions of workbench for ml_pipeline image