Try to use exmol to explain why the model predicts it #chemoinfomratics #RDKit #exmol

One of the difficult point of ML predictive model for chemoinformatics task is explainability of the model, why the model predicts these molecules the class. Especially if we use non liner model such as SVM, RF, NN, the problem is very important to have discussion with chemists because chemists would like to know that whyContinue reading “Try to use exmol to explain why the model predicts it #chemoinfomratics #RDKit #exmol”

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