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So far we have PA-VAE up until 11340 drugs (see #1 ). The models are qsar-tested on 500 test samples.
- Aug 16 10:34 averaged_metrics_for_zinc_paired_encoder2_252_to_11340_test_size_500.npy
For S…
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**Summary !!!**
- **BioModel Name**: Sun2017 - predictive and interpretable models for PAMPA permeability 7.
- **BioModel Tag**: fair AIML, Machine learning model
- **Metadata Comments**:
…
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I am trying the ECHA PBT screening profiler in the OECD ToolBox and I get this type of error:
LogKow>4.5 screening pot B/vB (storage lipid)
No QSAR prediction can be done (fish BCF VEGA)
Undefine…
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**Summary !!!**
- **BioModel Name**: Siramshetty2020 - Assessment of rat liver microsomal stability with QSAR models..
- **BioModel Tag**: fair AIML, Machine learning model
- **Metadata Comm…
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Saving the trained Neural Net to models/multi_sparse_1/DeepNeuralNetParameters.npz
Traceback (most recent call last):
File "DeepNeuralNetTrain.py", line 555, in
main()
File "DeepNeuralNet…
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#Thanks Connor for publishing this project- it is a fascinating take on QSAR approaches-
I noticed that train_model in core.py assumes that all inputs are molecular tensors, so fingerprint-based mode…
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Here is the [discussion issue template](https://github.com/Zainab-ik/Creating-issue-templates/blob/main/.github/ISSUE_TEMPLATE/discussion.yml).
Below is a sample specific to _**eos7kpb**_
- **Bi…
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```
>>> clf = MolTrain(task='multilabel_regression', data_type='molecule', epochs=10, batch_size=96, metrics='rmse')
>>> pred = clf.fit(data = data)
2023-09-07 15:39:32 | unimol_tools/data/datascal…
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Hi!
Are you going to add functionality for the interpretation of GNN models to torchdrug?
There are benchmarks datasets [Benchmarks for interpretation of QSAR models](https://jcheminf.biomedcent…
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**Summary !!!**
- **BioModel Name**: Gonzalez2021 - QSAR Model for CYP3A4 Inhibition and Catalysis
- **BioModel Tag**: fair AIML, Machine learning model
- **Metadata Comments**:
1. Two mo…