Discrete Fourier Transform Improves the Prediction of the Electronic Properties of Molecules in Quantum Machine Learning

High-throughput approximations of quantum mechanics calculations and combinatorial experiments have been traditionally used to reduce the search space of possible molecules, drugs and materials. However, the interplay of structural and chemical degrees of freedom introduces enormous complexity, which the current state-of-the-art tools are not yet designed to handle. The availability of large molecular databases generated by quantum mechanics (QM) computations using first principles open new venues for data science to accelerate the discovery of new compounds. In recent years, models that combine QM with machine learning (ML) known as QM/ML models have been successful at delivering the accuracy of QM at the speed of ML. The goals are to develop a framework that will accelerate the extraction of knowledge and to get insights from quantitative process-structure-property-performance relationships hidden in materials data via a better search of the chemical compound space, and to infer new materials with targeted properties. In this study, we show that by integrating well-known signal processing techniques such as discrete Fourier transform in the QM/ML pipeline, the outcomes can be significantly improved in some cases. We also show that the spectrogram of a molecule may represent an interesting molecular visualization tool.Comment: 4 pages, 3 figures, 2 tables. Accepted to present at 32nd IEEE Canadian Conference in Electrical Engineering and Computer Scienc

Why it is important to build robots capable of doing science

Science, like any other cognitive activity, is grounded in the sensorimotor interaction of our bodies with the environment. Human embodiment thus constrains the class of scientific concepts and theories which are accessible to us. The paper explores the possibility of doing science with artificial cognitive agents, in the framework of an interactivist-constructivist cognitive model of science. Intelligent robots, by virtue of having different sensorimotor capabilities, may overcome the fundamental limitations of human science and provide important technological innovations. Mathematics and nanophysics are prime candidates for being studied by artificial scientists

Platonic model of mind as an approximation to neurodynamics

Hierarchy of approximations involved in simplification of microscopic theories, from sub-cellural to the whole brain level, is presented. A new approximation to neural dynamics is described, leading to a Platonic-like model of mind based on psychological spaces. Objects and events in these spaces correspond to quasi-stable states of brain dynamics and may be interpreted from psychological point of view. Platonic model bridges the gap between neurosciences and psychological sciences. Static and dynamic versions of this model are outlined and Feature Space Mapping, a neurofuzzy realization of the static version of Platonic model, described. Categorization experiments with human subjects are analyzed from the neurodynamical and Platonic model points of view

Robotic Unicycle Intelligent Robust Control Pt I: Soft Computational Intelligence Toolkit

The concept of an intelligent control system for a complex nonlinear biomechanical system of an extension cableless robotic unicycle discussed. A thermodynamic approach to study optimal control processes in complex nonlinear dynamic systems applied. The results of stochastic simulation of a fuzzy intelligent control system for various types of external / internal excitations for a dynamic, globally unstable control object - extension cableless robotic unicycle based on Soft Computing (Computational Intelligence Toolkit - SCOptKBTM) technology presented. A new approach to design an intelligent control system based on the principle of the minimum entropy production (minimum of useful resource losses) determination in the movement of the control object and the control system is developed. This determination as a fitness function in the genetic algorithm is used to achieve robust control of a robotic unicycle. An algorithm for entropy production computing and representation of their relationship with the Lyapunov function (a measure of stochastic robust stability) described

Intelligent Computing: The Latest Advances, Challenges and Future

Computing is a critical driving force in the development of human civilization. In recent years, we have witnessed the emergence of intelligent computing, a new computing paradigm that is reshaping traditional computing and promoting digital revolution in the era of big data, artificial intelligence and internet-of-things with new computing theories, architectures, methods, systems, and applications. Intelligent computing has greatly broadened the scope of computing, extending it from traditional computing on data to increasingly diverse computing paradigms such as perceptual intelligence, cognitive intelligence, autonomous intelligence, and human-computer fusion intelligence. Intelligence and computing have undergone paths of different evolution and development for a long time but have become increasingly intertwined in recent years: intelligent computing is not only intelligence-oriented but also intelligence-driven. Such cross-fertilization has prompted the emergence and rapid advancement of intelligent computing. Intelligent computing is still in its infancy and an abundance of innovations in the theories, systems, and applications of intelligent computing are expected to occur soon. We present the first comprehensive survey of literature on intelligent computing, covering its theory fundamentals, the technological fusion of intelligence and computing, important applications, challenges, and future perspectives. We believe that this survey is highly timely and will provide a comprehensive reference and cast valuable insights into intelligent computing for academic and industrial researchers and practitioners