v0.8.304
·
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