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01/07/2020
A semi-supervised learning framework for quantitative structure-activity regression modelling
Supervised learning models, also known as quantitative structure-activit...
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08/09/2019
Concepts and Applications of Conformal Prediction in Computational Drug Discovery
Estimating the reliability of individual predictions is key to increase ...
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04/12/2019
Reliable Prediction Errors for Deep Neural Networks Using Test-Time Dropout
While the use of deep learning in drug discovery is gaining increasing a...
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11/22/2018
KekuleScope: improved prediction of cancer cell line sensitivity using convolutional neural networks trained on compound images
The application of convolutional neural networks (ConvNets) to harness h...
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09/24/2018
Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Errors for Deep Neural Networks
Deep learning architectures have proved versatile in a number of drug di...
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07/24/2018