A CHEMBL-OG post, Multi-task neural network on ChEMBL with PyTorch 1.0 and RDKit, by Eloy, from way back in 2019 showed how to use data from ChEMBL to train a multitask neural network for bioactivity prediction - specifically to predict targets where a given molecule might be bioactive.Eloy has links to more info in his blog post, but multitask neural networks are quite interesting because the way information is transferred between the different tasks during training can result in predictions for the individual tasks that are more accurate than what you'd get if you just built a model for that task alone.
#people #back #information #performance #interesting #specifically #fortunately #predictions #interactive #neural-network
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