CRNNTL: convolutional recurrent neural network and transfer learning for QSAR modelling

In this study, we propose the convolutional recurrent neural network and transfer learning (CRNNTL) for QSAR modelling. The method was inspired by the applications of polyphonic sound detection and electrocardiogram classification. Our strategy takes advantages of both convolutional and recurrent neural networks for feature extraction, as well as the data augmentation method. Herein, CRNNTL is evaluated on 20 benchmark datasets in comparison with baseline methods. In addition, one isomers based dataset is used to elucidate its ability for both local and global feature extraction. Then, knowledge transfer performance of CRNNTL is tested, especially for small biological activity datasets. Finally, different latent representations from other type of AEs were used for versatility study of our model. The results show the effectiveness of CRNNTL using different latent representation. Moreover, efficient knowledge transfer is achieved to overcome data scarcity considering binding site similarity between different targets.

Conditional Image Generation with One-Vs-All Classifier

This paper explores conditional image generation with a One-Vs-All classifier based on the Generative Adversarial Networks (GANs). Instead of the real/fake discriminator used in vanilla GANs, we propose to extend the discriminator to a One-Vs-All classifier (GAN-OVA) that can distinguish each input data to its category label. Specifically, we feed certain additional information as conditions to the generator and take the discriminator as a One-Vs-All classifier to identify each conditional category. Our model can be applied to different divergence or distances used to define the objective function, such as Jensen-Shannon divergence and Earth-Mover (or called Wasserstein-1) distance. We evaluate GAN-OVAs on MNIST and CelebA-HQ datasets, and the experimental results show that GAN-OVAs make progress toward stable training over regular conditional GANs. Furthermore, GAN-OVAs effectively accelerate the generation process of different classes and improves generation quality.