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Hi,
@mapleleaf-soar and I found AI models (e.g. AtomNet #56, ACNN #287) achieve high performance on DUD-E and PDBbind data sets because they learned the bias in the data sets. REF #1008
For examp…
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This issue contains monthly updates to the ranked list of PubMed papers for curation. The full list can be found [here](https://github.com/tanayshah2/bioregistry/blob/5560dcf284f2c0309287e0a5a551e435e…
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git clone https://github.com/dataprofessor/bioactivity-prediction-app.git
cd bioactivity-prediction-app
wget https://raw.githubusercontent.com/dataprofessor/moldesc-app/main/requirements…
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In the human analysis, I tried to cluster peptides based on characteristics (aliphatic index, length, etc.). While things like PCA explain a lot of the variance, the peptides all form a big blob no ma…
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Introduction
(i) compound standardisation, (ii) descriptor calculation, (iii) preprocessing, model training and validation, and (iv) bioactivity/property prediction for new molecules.
Description
(…
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I am following the tutorial for inference with some pretrained models, however I struggle to see the test dataset, where is this file and what type of infromation is neded for inference?
In the othe…
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https://www.ebi.ac.uk/chembl/api/data/docs
https://www.ebi.ac.uk/chembl/ws
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hello:
I want to know this code in unimol_tools molecule property prediction `from unimol_tools import MolTrain, MolPredict
clf = MolTrain(task='classification',
data_type='mo…
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**Summary !!!**
- **BioModel Name**: KC2021 - A machine learning platform to estimate anti-SARS-CoV-2 activities
- **BioModel Tag**: fair AIML, Machine learning model, Ersilia
- **Metadata C…
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I noticed in the notebook tutorials mention that calculating the similarity takes time and have a suggestion for how this could be sped up, starting with a df, my example uses Tanimoto similarity rath…