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Dear espaloma devs,
I have been researching learning graph neural networks recently and saw that your project ESPALOMA was replicated using your PHALKETHOH database. However, when I tried to replic…
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When I tried to run a program by executing python preprocess.py data/smiles_50k.h5 data/processed.h5. it is generating an error.
The detailed error is attached in the image. How to correct this?
![u…
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I think an updated readme will help to see how different components are connected, even if the structure of the project might change. I'll volunteer to do this since it will help me get a better sense…
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@kvkarandashev pointed out some problems to me for a simple benzene molecule
Training on random 3000 qm7 molecules gave a benzene molecule that was a bit off (see image). Especially the hydrogens w…
Dom1L updated
3 years ago
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https://arxiv.org/abs/1610.02415v1
Directly related to #52 and #53. Somewhat related to #45, #55, and #56. This preprint examines an autoencoder-based method for representing molecules with continuou…
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https://arxiv.org/abs/1704.07555
> This work introduces a method to tune a sequence-based generative model for molecular de novo design that through augmented episodic likelihood can learn to gener…
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Since the inputs are graphs and couldn't be squeezed onto one axis, how should we visualize the uncertainty predictions in regression tasks?
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We have two desiderata:
1. We want to be able to learn a network which regresses to measurements given a structure as input.
2. We may want to pretrain parts of that network (i.e. the molecular re…
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Hi, I would like to contribute to torchdrug but the papers and features implemented seems through, is there any issue that needs to be resolved or paper to be implemented? Also to be aware of the othe…
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Thank you for your prompt response. I checked the code first thing in the morning and have already gotten it to run. However, there are a few questions I need you to answer. Also, I've sent you an e…