Advances in De Novo Drug Design : From Conventional to Machine Learning Methods

De novo drug design is a computational approach that generates novel molecular structures from atomic building blocks with no a priori relationships. Conventional methods include structure-based and ligand-based design, which depend on the properties of the active site of a biological target or its known active binders, respectively. Artificial intelligence, including ma-chine learning, is an emerging field that has positively impacted the drug discovery process. Deep reinforcement learning is a subdivision of machine learning that combines artificial neural networks with reinforcement-learning architectures. This method has successfully been em-ployed to develop novel de novo drug design approaches using a variety of artificial networks including recurrent neural networks, convolutional neural networks, generative adversarial networks, and autoencoders. This review article summarizes advances in de novo drug design, from conventional growth algorithms to advanced machine-learning methodologies and high-lights hot topics for further development.Peer reviewe

Symbol Emergence in Robotics: A Survey

Humans can learn the use of language through physical interaction with their environment and semiotic communication with other people. It is very important to obtain a computational understanding of how humans can form a symbol system and obtain semiotic skills through their autonomous mental development. Recently, many studies have been conducted on the construction of robotic systems and machine-learning methods that can learn the use of language through embodied multimodal interaction with their environment and other systems. Understanding human social interactions and developing a robot that can smoothly communicate with human users in the long term, requires an understanding of the dynamics of symbol systems and is crucially important. The embodied cognition and social interaction of participants gradually change a symbol system in a constructive manner. In this paper, we introduce a field of research called symbol emergence in robotics (SER). SER is a constructive approach towards an emergent symbol system. The emergent symbol system is socially self-organized through both semiotic communications and physical interactions with autonomous cognitive developmental agents, i.e., humans and developmental robots. Specifically, we describe some state-of-art research topics concerning SER, e.g., multimodal categorization, word discovery, and a double articulation analysis, that enable a robot to obtain words and their embodied meanings from raw sensory--motor information, including visual information, haptic information, auditory information, and acoustic speech signals, in a totally unsupervised manner. Finally, we suggest future directions of research in SER.Comment: submitted to Advanced Robotic

Unsupervised learning of overlapping image components using divisive input modulation

This paper demonstrates that nonnegative matrix factorisation is mathematically related to a class of neural networks that employ negative feedback as a mechanism of competition. This observation inspires a novel learning algorithm which we call Divisive Input Modulation (DIM). The proposed algorithm provides a mathematically simple and computationally efficient method for the unsupervised learning of image components, even in conditions where these elementary features overlap considerably. To test the proposed algorithm, a novel artificial task is introduced which is similar to the frequently-used bars problem but employs squares rather than bars to increase the degree of overlap between components. Using this task, we investigate how the proposed method performs on the parsing of artificial images composed of overlapping features, given the correct representation of the individual components; and secondly, we investigate how well it can learn the elementary components from artificial training images. We compare the performance of the proposed algorithm with its predecessors including variations on these algorithms that have produced state-of-the-art performance on the bars problem. The proposed algorithm is more successful than its predecessors in dealing with overlap and occlusion in the artificial task that has been used to assess performance

Neurocognitive Informatics Manifesto.

Informatics studies all aspects of the structure of natural and artificial information systems. Theoretical and abstract approaches to information have made great advances, but human information processing is still unmatched in many areas, including information management, representation and understanding. Neurocognitive informatics is a new, emerging field that should help to improve the matching of artificial and natural systems, and inspire better computational algorithms to solve problems that are still beyond the reach of machines. In this position paper examples of neurocognitive inspirations and promising directions in this area are given

Applied Computational Intelligence for finance and economics

This article introduces some relevant research works on computational intelligence applied to finance and economics. The objective is to offer an appropriate context and a starting point for those who are new to computational intelligence in finance and economics and to give an overview of the most recent works. A classification with five different main areas is presented. Those areas are related with different applications of the most modern computational intelligence techniques showing a new perspective for approaching finance and economics problems. Each research area is described with several works and applications. Finally, a review of the research works selected for this special issue is given.Publicad

Mammalian Brain As a Network of Networks

Acknowledgements AZ, SG and AL acknowledge support from the Russian Science Foundation (16-12-00077). Authors thank T. Kuznetsova for Fig. 6.Peer reviewedPublisher PD