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Hello, I am very interested in your work.
In HyperAttentionDTI, there is early stopping code in 'pytorchtools.py' and also use in 'HyperAttentionDTI_main.py'.
But when I run the code, it doesn't s…
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I viewed the whole code and found that the code only use toy dummy data to train model. So I don't really understand how you use those data to train GCN model. Can you supply the code or instructions…
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Let's do an RDKIT based example that shows the process of using SageWorks for rapid prototyping.
References:
- https://www.kaggle.com/code/vladislavkisin/tutorial-ml-in-chemistry-research-rdkit-mo…
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From:
https://covid19.bioreproducibility.org/
Some key pieces would be:
- structure determination method (homology models would be from different source)
- species
- major ligand
- structural …
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**Is your feature request related to a problem? Please describe.**
The issue is picking a predicate for drugbank descriptions of genes/proteins that are linked to chemicals (keywords like enzyme, car…
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https://jcheminf.springeropen.com/articles/10.1186/s13321-015-0110-6
_Edit:_
https://doi.org/10.1186/s13321-015-0110-6
>**Background**
A number of algorithms have been proposed to predict the …
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Reading through the spec:
https://www.w3.org/TR/2010/NOTE-curie-20101216/
I don't find an obvious mention whether whitespace is permitted in a CURIE, but whitespace separated list of CURIEs appear…
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[Metal-mediated inhibition of Escherichia coli methionine aminopeptidase: structure-activity relationships and development of a novel scoring function for metal-ligand interactions.](https://pubmed.nc…
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Here are some of the requirements and how they map to PRH, but also how they are generic for graph interactions:
### Existing PRH Functionality
As A | I need to | So I can | PRH Illustration | T…
grtjn updated
5 years ago
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_The below text was used in an application submitted by @mattodd in Feb 2019 to the [AI3SD](http://www.ai3sd.org/) network for funding. The title was "Predicting the Activity of Drug Candidates when t…