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Deep Learning (DL) algorithms hold great promise for applications in the field of computational biophysics. In fact, the vast amount of available molecular structures, as well as their notable complexity, constitutes an ideal context in…

Artificial intelligence is gaining strength and materials science can both contribute to and profit from it. In a simultaneous progress race, new materials, systems and processes can be devised and optimized thanks to machine learning…

Machine Learning (ML) has the potential to accelerate discovery of new materials and shed light on useful properties of existing materials. A key difficulty when applying ML in Materials Science is that experimental datasets of material…

Superconductor research has traditionally depended on experiments and theoretical approaches. However, the rapid advancement of data-driven methods and machine learning (ML) has opened avenues for accelerating superconductor discovery.…

In this paper, we leverage predictive uncertainty of deep neural networks to answer challenging questions material scientists usually encounter in machine learning based materials applications workflows. First, we show that by leveraging…

Predicting high temperature superconductors has long been a great challenge. A major difficulty is how to predict the transition temperature Tc of superconductors. Recently, progress in material informatics has led to a number of machine…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

Accurate prediction of material properties facilitates the discovery of novel materials with tailored functionalities. Deep learning models have recently shown superior accuracy and flexibility in capturing structure-property relationships.…

Deep learning (DL), a new-generation of artificial neural network research, has transformed industries, daily lives and various scientific disciplines in recent years. DL represents significant progress in the ability of neural networks to…

A major obstacle to the realization of novel inorganic materials with desirable properties is the inability to perform efficient optimization across both materials properties and synthesis of those materials. In this work, we propose a…

Materials design aims to discover novel compounds with desired properties. However, prevailing strategies face critical trade-offs. Conventional element-substitution approaches readily and adaptively incorporate various domain knowledge but…

Deep learning has become very popular for tasks such as predictive modeling and pattern recognition in handling big data. Deep learning is a powerful machine learning method that extracts lower level features and feeds them forward for the…

Based on its great successes in inference and denosing tasks, Dictionary Learning (DL) and its related sparse optimization formulations have garnered a lot of research interest. While most solutions have focused on single layer…

The discovery of novel materials drives industrial innovation, although the pace of discovery tends to be slow due to the infrequency of "Eureka!" moments. These moments are typically tangential to the original target of the experimental…

With the development of technology, the chemical production process is becoming increasingly complex and large-scale, making fault detection particularly important. However, current detective methods struggle to address the complexities of…

Prediction of toxicity levels of chemical compounds is an important issue in Quantitative Structure-Activity Relationship (QSAR) modeling. Although toxicity prediction has achieved significant progress in recent times through deep learning,…

The observation of superconductivity in hydride-based materials under ultrahigh pressures (for example, H$_3$S and LaH$_{10}$) has fueled the interest in a more data-driven approach to discovering new high-pressure hydride superconductors.…

A supervised machine learning (ML) based computational methodology for the design of particulate multifunctional composite materials with desired thermal conductivity (TC) is presented. The design variables are physical descriptors of the…

One compelling vision of the future of materials discovery and design involves the use of machine learning (ML) models to predict materials properties and then rapidly find materials tailored for specific applications. However, realizing…

Machine Learning (ML) plays an increasingly important role in the discovery and design of new materials. In this paper, we demonstrate the potential of ML for materials research using hard-magnetic phases as an illustrative case. We build…