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Development and Evaluation of Conformal Prediction Methods for QSAR
The quantitative structure-activity relationship (QSAR) regression model is a commonly used technique for predicting biological activities of compounds using their molecular descriptors.
Light Gradient Boosting Machine as a Regression Method for Quantitative Structure-Activity Relationships
In the pharmaceutical industry, where it is common to generate many QSAR models with large numbers of molecules and descriptors, the best QSAR methods are those that can generate the most accurate predictions but that are also insensitive to hyperparameters and are computationally efficient.
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