molecule-generation
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microsoft
Implementation of MoLeR: a generative model of molecular graphs which supports scaffold-constrained generation
Due to various dependency issues we pin tensorflow to 2.1.0, which is not compatible with Python 3.8+, meaning that only Python 3.7 is supported. It would be great to unpin...
The visualisers were recently improved in #10, but several confusing aspects still remain. This issue is meant for tracking all these quirks while they are being cleaned up. - [...
We intended to turn off tensorflow warnings (such as those about TensorRT mentioned in #18), but currently that doesn't seem to be working. The problem is likely that we're setting...
Currently [the CI](https://github.com/microsoft/molecule-generation/actions/workflows/ci.yml) does not pin versions for `black` and `flake8`. We should add a pre-commit config (with appropriate instructions in the `README.md`), which could then be used in the...
If `MoLeRInferenceServer` receives an invalid SMILES string (e.g. through `molecule_generation encode`), it just hangs, likely because the corresponding process failed, and the server ends up waiting for it indefinitely. This...
Currently CGVAE is not properly tested and not supported by the inference server used by MoLeR. Even though CGVAE works worse than MoLeR across the board, it may still be...
There are no tests covering the CLI entry points or the model wrappers, making it easy to break the wrappers during refactoring. While there is one integration test, it's slightly...
Hello, thank you for sharing your work. I have a **question** regarding the decoding process. I'm curious about how to decode more than one molecule from a specific latent space,...
Hi, Could I check if the script for recreating the evaluation scores as reported in the paper on the Guacamol benchmark is available in this code base? Thanks.
with load_model_from_directory(model_dir) as model: embeddings = model.encode(smiles) "WARNING:tensorflow:From ****\tensorflow\python\util\deprecation.py:576: calling function (from tensorflow.python.eager.polymorphic_function.polymorphic_function) with experimental_relax_shapes is deprecated and will be removed in a future version. Instructions for updating: experimental_relax_shapes is...
