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Excellent work! I have some confusion. I would like to know if the final model obtained is a single "delete" model capable of executing all four subtasks of lead optimization (trained with seven maski…
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Hello, I am currently validating some data from the paper using this project. I have encountered some issues during the reproduction of the case depicted in the attached image. Could you please provid…
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Nice work! I want to retrain this on my own new datasets. I found in the dataset_generation you mentioned Each script in Step 6 takes approximately 3 days to complete. Do you mean you run the step 6, …
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My initial thought was that VL could be used as backend for https://github.com/ansible-community/molecule-libvirt/issues/13 implementation but after I realized that VL does not work on platforms like …
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The goal is to use my [graph-based genetic algorithm](https://doi.org/10.1039/C8SC05372C) (GA) to maximise pIC50 values predicted using machine learning (ML). Here are some preliminary results.
**M…
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https://doi.org/10.1021/acs.molpharmaceut.7b00346
> Deep generative models are emerging technologies in drug discovery and biomarker development. In our recent work, we demonstrated a proof-of-conc…
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- as parsing of molecule graphs from SMILES strings is implemented, it would be nice to have it also the other way around
- generation of SMILES strings from arbitrary `MoleculeGraph` objects could f…
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Does the seh_chembl.csv file contain the results from the GFlowNet model output? I am just checking if I am interpreting the CSV correctly.
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**Describe the problem**
It would be great to add the large molecule fluorescent protein task introduced [here](https://arxiv.org/abs/2203.12742) as a molecular generation oracle. Code is available […
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Hi,
When I run my docking without --flexres it runs "as much" as expected and I'll get a some values like -11.34 kcal/mol or -10.21 kcal/mol for say two molecules. However when I add flex residues…