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Comparison of multi-task convolutional neural network (MT-CNN) and a few other methods for toxicity prediction by Wu, Kedi; Wei, Guo-Wei is a scholarly article available to read on EtoBox.

What is Comparison of multi-task convolutional neural network (MT-CNN) and a few other methods for toxicity prediction about?

Toxicity analysis and prediction are of paramount importance to human health and environmental protection. Existing computational methods are built from a wide variety of descriptors and regressors, which makes their performance analysis difficult. For example, deep neural network (DNN), a successful approach in many occasions, acts like a black box and offers little conceptual elegance or physical understanding. The present work constructs a common set of microscopic descriptors based on established physical models for charges, surface areas and free energies to assess the performance of multi-task convolutional neural network (MT-CNN) architectures and a few other approaches, including random forest (RF) and gradient boosting decision tree (GBDT), on an equal footing. Comparison is also given to convolutional neural network (CNN) and non-convolutional deep neural network (DNN) algorithms. Four benchmark toxicity data sets (i.e., endpoints) are used to evaluate various approaches. Extensive numerical studies indicate that the present MT-CNN architecture is able to outperform the state-of-the-art methods.

Author

Wu, Kedi; Wei, Guo-Wei

Published

2017

Language

EN