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Whenever I train a v2 model with a small dataset and validate/test on the same dataset, the training loss is significantly lower than what the training progress bar would have me expect.
**Example*…
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GNN training runs out of GPU memory when dealing with many-stroke scenes. For example, this happens when training on the M5 objects curriculum using STEGO segmentations with stroke merging enabled and…
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Hi, thought you guys had a great paper just wondering what the timeline is for the future release that will contain a qm9 dataset reader and basic trainer because I would like to have a working implem…
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Hi @nrbennet ,
I was attempting to design insulin binders of my own (following the example specifications of RFDiffusion) and then running the backbone through MPNN_FR and AF2 initial guess. I compar…
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Running locally, test example produces successful designs.
However, all my own designs attempts have failed: I keep getting "Base AF2 filters not passed" no matter what parameters or filters I tri…
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dgl.nn
- [x] Simplify RelGraphConv
- [x] NN module: HGTConv
- [x] LabelPropagation #4017
- [ ] GraphSizeNorm
- [x] SIGNDiffusion transform #3982
- [ ] TopKPooling
- [ ] GENConv
- [x] GINEConv…
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Hi,
This error happened only in GNN+Transformer model.
Let's use 1 GPU!
--- Data Preparation ---
--- Go for Training ---
Traceback (most recent call last):
File "Pharos_DeepPurpose_ATFP_c…
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**Describe the bug**
For the same compounds with the same chirality, Chemprop gives two different predictions depending on which SMILES is used. This is caused when the atom ordering of the compounds…
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Hello,
I've successfully deployed BindCraft locally and tested generating binders for the PDL1 target. However, after running for about 4 hours, none of the binders passed the screening, and each a…
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There are a number of important molecular and scientific models that I would love to see implementations for in DeepChem. Implementations of any of these models would be a great contribution to DeepCh…