Mpvenkatesh/az #138
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Mpvenkatesh/az #138
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With this change intermediate results are stored in sqlite database. All results from generative models are stored in SQLite database. With this change, we reduce the total number of requests to MegaMolbart gRPC service by 3/4th. Additionally, training dataset is loaded into SQLite database and used while computing Novelity metric. With this change, a request to check Novelity is 2ms. Other changes include: - Upgrade to rapids 2021.06 - Clean dockerfile to remove all workarrounds - Remove the need for conda cuchem env inside the container. - Ability to select docker image to build using launch script - Add smile2embedding and embedding2smile to cddd - Use hydra for benchmark configuration
RAPIDS 21.08 has fix for a bug filed for PCA on Multiple GPUs. Other changes include: - 'GPU KMeans-UMAP - Single and Multiple GPUs' is now the default clustering workflow. This one has performance benefit compare to 'GPU KMeans-UMAP' while reclustering. - 'MegatronMolBART' is now the default generative workflow - Remove Apex installation while docker image creation.
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Now docker-compose will be downloaded the first time the application is launched. Another changes is upgrade ansible script to install on ubuntu 20.04.
Also remote clear cache option while building docker image.
added 2 commits
February 27, 2022 20:48
rilango
approved these changes
Mar 3, 2022
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@rilango , I believe my branch is ready for the merge with dev. Please let me know if you have any suggestions or comments. |
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The features previously implemented in the az repo have been incorporated into this cheminformatics repo. These include: