Quantitative Toxicity Prediction via Meta Ensembling of Multitask Deep Learning Models
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Riahi, Vahid
Mishra, Avinash
Newton, MA Hakim
Dehzangi, Abdollah
Balle, Thomas
Sattar, Abdul
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Abstract
Toxicity prediction using quantitative structure-activity relationship has achieved significant progress in recent years. However, most existing machine learning methods in toxicity prediction utilize only one type of feature representation and one type of neural network, which essentially restricts their performance. Moreover, methods that use more than one type of feature representation struggle with the aggregation of information captured within the features since they use predetermined aggregation formulas. In this paper, we propose a deep learning framework for quantitative toxicity prediction using five individual base deep learning models and their own base feature representations. We then propose to adopt a meta ensemble approach using another separate deep learning model to perform aggregation of the outputs of the individual base deep learning models. We train our deep learning models in a weighted multitask fashion combining four quantitative toxicity data sets of LD50, IGC50, LC50, and LC50-DM and minimizing the root-mean-square errors. Compared to the current state-of-the-art toxicity prediction method TopTox on LD50, IGC50, and LC50-DM, that is, three out of four data sets, our method, respectively, obtains 5.46, 16.67, and 6.34% better root-mean-square errors, 6.41, 11.80, and 12.16% better mean absolute errors, and 5.21, 7.36, and 2.54% better coefficients of determination. We named our method QuantitativeTox, and our implementation is available from the GitHub repository https://github.com/Abdulk084/QuantitativeTox.
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ACS Omega
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6
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18
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© 2021 The Authors. Published by American Chemical Society. This is an Open Access article distributed under the terms of the Creative Commons Attribution-NonCommercial-NoDerivs 4.0 International (CC BY-NC-ND 4.0) License, which permits unrestricted, non-commercial use, distribution and reproduction in any medium, providing that the work is properly cited.
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Subject
Chemical engineering
Materials engineering
Science & Technology
Physical Sciences
Chemistry, Multidisciplinary
Chemistry
NEURAL-NETWORKS
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Karim, A; Riahi, V; Mishra, A; Newton, MAH; Dehzangi, A; Balle, T; Sattar, A, Quantitative Toxicity Prediction via Meta Ensembling of Multitask Deep Learning Models, ACS Omega, 2021, 6 (18), pp. 12306-12317