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The reliability with Machine Learning (ML) techniques in novel materials discovery often depend on the quality of the dataset, in addition to the relevant features used in describing the material. In this regard, the current study presents…
The great tunability of the properties of halide perovskites presents new opportunities for optoelectronic applications as well as significant challenges associated with exploring combinatorial chemical spaces. In this work, we develop a…
Expanding the pool of stable halide perovskites with attractive optoelectronic properties is crucial to addressing current limitations in their performance as photovoltaic (PV) absorbers. In this article, we demonstrate how a…
Ferroelectric perovskites have been ubiquitously applied in piezoelectric devices for decades, among which, eco-friendly lead-free (K,Na)NbO3-based materials have been recently demonstrated to be an excellent candidate for sustainable…
In this work, we present Multimodal Equivariant Inverse Design Network (MEIDNet), a framework that jointly learns structural information and materials properties through contrastive learning, while encoding structures via an equivariant…
Accurately predicting the physical and chemical properties of materials remains one of the most challenging tasks in material design, and one effective strategy is to construct a reliable data set and use it for training a machine learning…
Analog computing using non-volatile memristors has emerged as a promising solution for energy-efficient deep learning. New materials, like perovskites-based memristors are recently attractive due to their cost-effectiveness, energy…
Among emerging energy materials, halide and chalcogenide perovskites have garnered significant attention over the last decade owing to the abundance of their constituent species, low manufacturing costs, and their highly tunable…
In the field of computer vision, unsupervised learning for 2D object generation has advanced rapidly in the past few years. However, 3D object generation has not garnered the same attention or success as its predecessor. To facilitate novel…
Vacancy-ordered double perovskites (VODPs) are promising alternatives to three-dimensional lead halide perovskites for optoelectronic and photovoltaic applications. Mixing these materials creates a vast compositional space, allowing for…
Prediction of the electronic structure of functional materials is essential for the engineering of new devices. Conventional electronic structure prediction methods based on density functional theory (DFT) suffer from not only high…
Advances in robotics, artificial intelligence, and machine learning are ushering in a new age of automation, as machines match or outperform human performance. Machine intelligence can enable businesses to improve performance by reducing…
The combination of high throughput computation and machine learning has led to a new paradigm in materials design by allowing for the direct screening of vast portions of structural, chemical, and property space. The use of these powerful…
Conventional meta-atom designs rely heavily on researchers' prior knowledge and trial-and-error searches using full-wave simulations, resulting in time-consuming and inefficient processes. Inverse design methods based on optimization…
The use of machine learning methods for accelerating the design of crystalline materials usually requires manually constructed feature vectors or complex transformation of atom coordinates to input the crystal structure, which either…
Active learning has been increasingly applied to screening functional materials from existing materials databases with desired properties. However, the number of known materials deposited in the popular materials databases such as ICSD and…
The microstructure of material strongly influences its mechanical properties and the microstructure itself is influenced by the processing conditions. Thus, establishing a Process-Structure-Property relationship is a crucial task in…
To accelerate the process of materials design, materials science has increasingly used data driven techniques to extract information from collected data. Specially, machine learning (ML) algorithms, which span the ML discipline, have…
The combination of deep learning algorithm and materials science has made significant progress in predicting novel materials and understanding various behaviours of materials. Here, we introduced a new model called as the Crystal…
Applications of machine learning techniques in materials science are often based on two key ingredients, a set of empirical descriptors and a database of a particular material property of interest. The advent of graph neural networks, such…