相关论文: SISSO: a compressed-sensing method for identifying…

The identification of descriptors of materials properties and functions that capture the underlying physical mechanisms is a critical goal in data-driven materials science. Only such descriptors will enable a trustful and efficient scanning…

Interpretable AI can reveal physical principles governing intricate materials properties by uncovering explicit relationships between physical parameters and target properties. The sure-independence screening and sparsifying operator…

Hardness is a materials' property with implications in several industrial fields, including oil and gas, manufacturing, and others. However, the relationship between this macroscale property and atomic (i.e., microscale) properties is…

The availability of big data in materials science offers new routes for analyzing materials properties and functions and achieving scientific understanding. Finding structure in these data that is not directly visible by standard tools and…

Symbolic-inference methods have recently found a broad application in materials science. In particular, the Sure-Independence Screening and Sparsifying Operator (SISSO) performs symbolic regression and classification by adopting compressed…

The efficiency of active learning (AL) approaches to identify materials with desired properties relies on the knowledge of a few parameters describing the property. However, these parameters are unknown if the property is governed by a high…

A main goal of data-driven materials research is to find optimal low-dimensional descriptors, allowing us to predict a physical property, and to interpret them in a human-understandable way. In this work, we advance methods to identify…

We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high-entropy alloys, such as strength and ductility. Model…

Accurate and explainable artificial-intelligence (AI) models are promising tools for the acceleration of the discovery of new materials, ore new applications for existing materials. Recently, symbolic regression has become an increasingly…

In this study, we evaluate several classifiers and focus on selecting a minimal set of appropriate material features. Our objective is to propose and discuss general strategies for reducing the number of descriptors required for material…

Compressed sensing is a technique for finding sparse solutions to underdetermined linear systems. This technique relies on properties of the sensing matrix such as the restricted isometry property. Sensing matrices that satisfy the…

In recent times, the use of machine learning in materials design and discovery has aided to accelerate the discovery of innovative materials with extraordinary properties, which otherwise would have been driven by a laborious and…

The predictive performance screening of novel compounds can significantly promote the discovery of efficient, cheap, and non-toxic thermoelectric materials. Large efforts to implement machine-learning techniques coupled to materials…

Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…

The widely-accepted intuition that the important properties of solids are determined by a few key variables underpins many methods in physics. Though this reductionist paradigm is applicable in many physical problems, its utility can be…

In the emerging field of materials informatics, a fundamental task is to identify physicochemically meaningful descriptors, or materials genes, which are engineered from primary features and a set of elementary algebraic operators through…

Soft sensing is a way to indirectly obtain information of signals for which direct sensing is difficult or prohibitively expensive. It may not \textit{a priori} be evident which sensors provide useful information about the target signal,…

The optimization of composition and processing to obtain materials that exhibit desirable characteristics has historically relied on a combination of scientist intuition, trial and error, and luck. We propose a methodology that can…

Dynamic mode decomposition has emerged as a leading technique to identify spatiotemporal coherent structures from high-dimensional data, benefiting from a strong connection to nonlinear dynamical systems via the Koopman operator. In this…

Multidimensional data acquisition often requires extensive time and poses significant challenges for hardware and software regarding data storage and processing. Rather than designing a single compression matrix as in conventional…