Alchemical normal modes unify chemical space

In silico design of new molecules and materials with desirable quantum properties by high-throughput screening is a major challenge due to the high dimensionality of chemical space. To facilitate its navigation, we present a unification of coordinate and composition space in terms of alchemical normal modes (ANMs) which result from second order perturbation theory. ANMs assume a predominantly smooth nature of chemical space and form a basis in which new compounds can be expanded and identified. We showcase the use of ANMs for the energetics of the iso-electronic series of diatomics with 14 electrons, BN doped benzene derivatives (C$_{6-2x}$(BN)$_{x}$H$_6$ with $x = 0, 1, 2, 3$), predictions for over 1.8 million BN doped coronene derivatives, and genetic energy optimizations in the entire BN doped coronene space. Using Ge lattice scans as reference, the applicability ANMs across the periodic table is demonstrated for III-V and IV-IV-semiconductors Si, Sn, SiGe, SnGe, SiSn, as well as AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, and InSb. Analysis of our results indicates simple qualitative structure property rules for estimating energetic rankings among isomers. Useful quantitative estimates can also be obtained when few atoms are changed to neighboring or lower lying elements in the periodic table. The quality of the predictions often increases with the symmetry of system chosen as reference due to cancellation of odd order terms. Rooted in perturbation theory the ANM approach promises to generally enable unbiased compound exploration campaigns at reduced computational cost

A sequential sampling strategy for extreme event statistics in nonlinear dynamical systems

We develop a method for the evaluation of extreme event statistics associated with nonlinear dynamical systems, using a small number of samples. From an initial dataset of design points, we formulate a sequential strategy that provides the 'next-best' data point (set of parameters) that when evaluated results in improved estimates of the probability density function (pdf) for a scalar quantity of interest. The approach utilizes Gaussian process regression to perform Bayesian inference on the parameter-to-observation map describing the quantity of interest. We then approximate the desired pdf along with uncertainty bounds utilizing the posterior distribution of the inferred map. The 'next-best' design point is sequentially determined through an optimization procedure that selects the point in parameter space that maximally reduces uncertainty between the estimated bounds of the pdf prediction. Since the optimization process utilizes only information from the inferred map it has minimal computational cost. Moreover, the special form of the metric emphasizes the tails of the pdf. The method is practical for systems where the dimensionality of the parameter space is of moderate size, i.e. order O(10). We apply the method to estimate the extreme event statistics for a very high-dimensional system with millions of degrees of freedom: an offshore platform subjected to three-dimensional irregular waves. It is demonstrated that the developed approach can accurately determine the extreme event statistics using limited number of samples

Machine Learning, Quantum Mechanics, and Chemical Compound Space

We review recent studies dealing with the generation of machine learning models of molecular and solid properties. The models are trained and validated using standard quantum chemistry results obtained for organic molecules and materials selected from chemical space at random

Machine learning reveals orbital interaction in crystalline materials

We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our experiment shows that the formation energies of crystalline materials, the atomization energies of molecular materials, and the local magnetic moments of the constituent atoms in transition metal--rare-earth metal bimetal alloys can be predicted with high accuracy using the OFM. Knowledge regarding the role of coordination numbers of transition-metal and rare-earth metal elements in determining the local magnetic moment of transition metal sites can be acquired directly from decision tree regression analyses using the OFM.Comment: 10 page

Integrated system to perform surrogate based aerodynamic optimisation for high-lift airfoil

This work deals with the aerodynamics optimisation of a generic two-dimensional three element high-lift configuration. Although the high-lift system is applied only during take-off and landing in the low speed phase of the flight the cost efficiency of the airplane is strongly influenced by it [1]. The ultimate goal of an aircraft high lift system design team is to define the simplest configuration which, for prescribed constraints, will meet the take-off, climb, and landing requirements usually expressed in terms of maximum L/D and/or maximum CL. The ability of the calculation method to accurately predict changes in objective function value when gaps, overlaps and element deflections are varied is therefore critical. Despite advances in computer capacity, the enormous computational cost of running complex engineering simulations makes it impractical to rely exclusively on simulation for the purpose of design optimisation. To cut down the cost, surrogate models, also known as metamodels, are constructed from and then used in place of the actual simulation models. This work outlines the development of integrated systems to perform aerodynamics multi-objective optimisation for a three-element airfoil test case in high lift configuration, making use of surrogate models available in MACROS Generic Tools, which has been integrated in our design tool. Different metamodeling techniques have been compared based on multiple performance criteria. With MACROS is possible performing either optimisation of the model built with predefined training sample (GSO) or Iterative Surrogate-Based Optimization (SBO). In this first case the model is build independent from the optimisation and then use it as a black box in the optimisation process. In the second case is needed to provide the possibility to call CFD code from the optimisation process, and there is no need to build any model, it is being built internally during the optimisation process. Both approaches have been applied. A detailed analysis of the integrated design system, the methods as well as th

Generative Adversarial Networks (GANs): Challenges, Solutions, and Future Directions

Generative Adversarial Networks (GANs) is a novel class of deep generative models which has recently gained significant attention. GANs learns complex and high-dimensional distributions implicitly over images, audio, and data. However, there exists major challenges in training of GANs, i.e., mode collapse, non-convergence and instability, due to inappropriate design of network architecture, use of objective function and selection of optimization algorithm. Recently, to address these challenges, several solutions for better design and optimization of GANs have been investigated based on techniques of re-engineered network architectures, new objective functions and alternative optimization algorithms. To the best of our knowledge, there is no existing survey that has particularly focused on broad and systematic developments of these solutions. In this study, we perform a comprehensive survey of the advancements in GANs design and optimization solutions proposed to handle GANs challenges. We first identify key research issues within each design and optimization technique and then propose a new taxonomy to structure solutions by key research issues. In accordance with the taxonomy, we provide a detailed discussion on different GANs variants proposed within each solution and their relationships. Finally, based on the insights gained, we present the promising research directions in this rapidly growing field.Comment: 42 pages, Figure 13, Table