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In Journal of computer-aided molecular design

The main limitation in developing deep neural network (DNN) models to predict bioactivity properties of chemicals is the lack of sufficient assay data to train the network's classification layers. Focusing on feedforward DNNs that use atom- and bond-based structural fingerprints as input, we examined whether layers of a fully trained DNN based on large amounts of data to predict one property could be used to develop DNNs to predict other related or unrelated properties based on limited amounts of data. Hence, we assessed if and under what conditions the dense layers of a pre-trained DNN could be transferred and used for the development of another DNN associated with limited training data. We carried out a quantitative study employing more than 400 pairs of assay datasets, where we used fully trained layers from a large dataset to augment the training of a small dataset. We found that the higher the correlation r between two assay datasets, the more efficient the transfer learning is in reducing prediction errors associated with the smaller dataset DNN predictions. The reduction in mean squared prediction errors ranged from 10 to 20% for every 0.1 increase in r2 between the datasets, with the bulk of the error reductions associated with transfers of the first dense layer. Transfer of other dense layers did not result in additional benefits, suggesting that deeper, dense layers conveyed more specialized and assay-specific information. Importantly, depending on the dataset correlation, training sample size could be reduced by up to tenfold without any loss of prediction accuracy.

Liu Ruifeng, Laxminarayan Srinivas, Reifman Jaques, Wallqvist Anders


Deep neural networks, Machine learning, QSAR, Transfer learning