De Novo Drug Design via Multi-Label Learning and Adversarial Autoencoder

Abstract

generating new molecules is very important for drug design. Currently, many deep generative models have been designed, such as variational autoencoder (VAE), adversarial autoencoder (AAE), and reinforcement learning (RL). However, many problems are also existed in these models. Firstly, the information among molecules could be not utilized in optimizing these models. Secondly, some useful molecule information could be not used, such as fingerprint. Thirdly, the information contained in different molecule representations could be not used together. To overcome the above problems, in this paper, a multi-label learning and adversarial autoencoder (MLAAE) based de novo drug design method is designed. MLAAE enhances its learning ability with a new designed multi-label classifier and a new designed double AAEs collaborative optimization framework. These new designs can learn a better latent space whose global distribution is similar with the random distribution, but local distribution contains much information. As a result, the generator can be trained by more information, and the input of generator in testing is similar with that in training. The conducted experiments validate the effectiveness of our MLAAE.