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I'm not sure how to do this, but there has to be some way of forcing the network to be "curious" in training.
Something to talk about in our next meeting, perhaps!
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I see the README has details on how Alliance data is to be encoded in DATS, thanks for adding this.
Are there any example JSON files?
The README says:
> AGR/MGI encoding
> The preliminary en…
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This issue is in reference to DrugMechDB conversion to biolink, see issue #314
Similar to issue #316, `Chemical ELEVATED_IN Disease` is present in DrugMechDB. The meaning of this does not necessari…
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It's okay to have encoding methods, but decoding ones are also needed for more complex stuff than just classification/regression. Reversible transformations would be awesome.
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This enhancement is requested by BAMT & EPDE users.
Rationale: some domains work a lot with custom constraints on valid solutions. Examples are EPDE and molecular search (drug design). Making them mo…
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These migrated from spreadsheet from hell
GEN format
Binary BED file format
SDF
MOL2
MOL
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I am a novice for graph generation. I notice the vae in PyG only can generate Adjacency matrix. Could you help me implememt the graphvae for molelualr generation? How to generate the atom type and bo…
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Basics now implemented in epsman.elecStructure.EShandler(), using [CCLIB functionality](https://cclib.github.io/) on the backend.
Current status:
- Read Gamess log files OK.
- Files from writeM…
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Rather than verifying the symmetry of the input electron integrals, it might be better to use a helper function that transforms them from the molecular orbital basis to the spinorbital one (for exampl…
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I wanted to concatenate v1_rdkit_2d_normalized with molecule graph as the molecule representation, however, it showed " invalid choice: 'v1_rdkit_2d_normalized' (choose from 'morgan_binary', morgan_c…