Exploration of the High Entropy Alloy Space as a Constraint Satisfaction Problem

High Entropy Alloys (HEAs), Multi-principal Component Alloys (MCA), or Compositionally Complex Alloys (CCAs) are alloys that contain multiple principal alloying elements. While many HEAs have been shown to have unique properties, their discovery has been largely done through costly and time-consuming trial-and-error approaches, with only an infinitesimally small fraction of the entire possible composition space having been explored. In this work, the exploration of the HEA composition space is framed as a Continuous Constraint Satisfaction Problem (CCSP) and solved using a novel Constraint Satisfaction Algorithm (CSA) for the rapid and robust exploration of alloy thermodynamic spaces. The algorithm is used to discover regions in the HEA Composition-Temperature space that satisfy desired phase constitution requirements. The algorithm is demonstrated against a new (TCHEA1) CALPHAD HEA thermodynamic database. The database is first validated by comparing phase stability predictions against experiments and then the CSA is deployed and tested against design tasks consisting of identifying not only single phase solid solution regions in ternary, quaternary and quinary composition spaces but also the identification of regions that are likely to yield precipitation-strengthened HEAs.Comment: 14 pages, 13 figure

On Invariance and Selectivity in Representation Learning

We discuss data representation which can be learned automatically from data, are invariant to transformations, and at the same time selective, in the sense that two points have the same representation only if they are one the transformation of the other. The mathematical results here sharpen some of the key claims of i-theory -- a recent theory of feedforward processing in sensory cortex

Analyzing machine learning models to accelerate generation of fundamental materials insights

Machine learning for materials science envisions the acceleration of basic science research through automated identification of key data relationships to augment human interpretation and gain scientific understanding. A primary role of scientists is extraction of fundamental knowledge from data, and we demonstrate that this extraction can be accelerated using neural networks via analysis of the trained data model itself rather than its application as a prediction tool. Convolutional neural networks excel at modeling complex data relationships in multi-dimensional parameter spaces, such as that mapped by a combinatorial materials science experiment. Measuring a performance metric in a given materials space provides direct information about (locally) optimal materials but not the underlying materials science that gives rise to the variation in performance. By building a model that predicts performance (in this case photoelectrochemical power generation of a solar fuels photoanode) from materials parameters (in this case composition and Raman signal), subsequent analysis of gradients in the trained model reveals key data relationships that are not readily identified by human inspection or traditional statistical analyses. Human interpretation of these key relationships produces the desired fundamental understanding, demonstrating a framework in which machine learning accelerates data interpretation by leveraging the expertize of the human scientist. We also demonstrate the use of neural network gradient analysis to automate prediction of the directions in parameter space, such as the addition of specific alloying elements, that may increase performance by moving beyond the confines of existing data

Unsupervised Understanding of Location and Illumination Changes in Egocentric Videos

Wearable cameras stand out as one of the most promising devices for the upcoming years, and as a consequence, the demand of computer algorithms to automatically understand the videos recorded with them is increasing quickly. An automatic understanding of these videos is not an easy task, and its mobile nature implies important challenges to be faced, such as the changing light conditions and the unrestricted locations recorded. This paper proposes an unsupervised strategy based on global features and manifold learning to endow wearable cameras with contextual information regarding the light conditions and the location captured. Results show that non-linear manifold methods can capture contextual patterns from global features without compromising large computational resources. The proposed strategy is used, as an application case, as a switching mechanism to improve the hand-detection problem in egocentric videos.Comment: Submitted for publicatio

A new evolutionary search strategy for global optimization of high-dimensional problems

Global optimization of high-dimensional problems in practical applications remains a major challenge to the research community of evolutionary computation. The weakness of randomization-based evolutionary algorithms in searching high-dimensional spaces is demonstrated in this paper. A new strategy, SP-UCI is developed to treat complexity caused by high dimensionalities. This strategy features a slope-based searching kernel and a scheme of maintaining the particle population's capability of searching over the full search space. Examinations of this strategy on a suite of sophisticated composition benchmark functions demonstrate that SP-UCI surpasses two popular algorithms, particle swarm optimizer (PSO) and differential evolution (DE), on high-dimensional problems. Experimental results also corroborate the argument that, in high-dimensional optimization, only problems with well-formative fitness landscapes are solvable, and slope-based schemes are preferable to randomization-based ones. © 2011 Elsevier Inc. All rights reserved