Generative Deep Learning for Targeted Compound Design
T. Ferra de Sousa, João Correia, Vítor Pereira, Miguel Rocha
Abstract
molecular design finds applications in different fields ranging from drug discovery and materials sciences to biotechnology. A panoply of deep generative models, including architectures as Recurrent Neural Networks, Autoencoders, and Generative Adversarial Networks, can be trained on existing data sets and provide for the generation of novel compounds. Typically, the new compounds follow the same underlying statistical distributions of properties exhibited on the training data set Additionally, different optimization strategies, including transfer learning, Bayesian optimization, reinforcement learning, and conditional generation, can direct the generation process toward desired aims, regarding their biological activities, synthesis processes or chemical features. Given the recent emergence of these technologies and their relevance, this work presents a systematic and critical review on deep generative models and related optimization methods for targeted compound design, and their applications.