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Hi, I have some questions about visual analysis, and I would like to ask what the substructure of the drug molecular graph that I have analyzed represents if I use the pre-trained model of Davis for r…
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Files used to construct protein graphs must be in PDB format. Whereas, molecular graphs may also be constructed from MOL2 or SDF.
Is it possible to add a protein graph constructor from the MOL2 fil…
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Hi, I slightly modified the [_qm9_ecc.py_ example](https://github.com/danielegrattarola/spektral/blob/master/examples/graph_prediction/qm9_ecc.py) (in disjoint mode) to construct a graph regression …
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[Graph contrastive learning with augmentations](https://proceedings.neurips.cc/paper_files/paper/2020/hash/3fe230348e9a12c13120749e3f9fa4cd-Abstract.html)
```bib
@article{you2020graph,
title={Gra…
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### Problem
Hi, we started recording chemical compositons to food and colour additive lists used in food in our open source chemical knowledge graph.
We recorded chemical lists of a Mango:
htt…
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let's discuss here how should we design the dataset object to host training data that contains
- molecular graph
- coordinates
Ideally, we want to be able to load large dataset while implementing…
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Recently I came across some papers on molecular contrastive learning, and it is my great pleasure to find a paper written by your team, named **_Molecular Contrastive Learning of Representations via G…
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**What are you trying to do?**
In a two-component task, they are Donor and Acceptor. I calculated the atomic and bond features of them in pairs, and then constructed the MulticomponentDataset. But th…
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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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Structured data arises in a few of the domains discussed throughout the review. For example, CNNs perform tremendously for many tasks based on data from a regular graph like images ([subsection here](…