相关论文: Machine learning for materials discovery: two-dime…

Materials discovery is a cornerstone of modern technological advancement, yet it remains constrained by traditional trial-and-error paradigms and the inherent bias of human intuition. Artificial intelligence (AI) has emerged as a…

Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between…

Machine learning (ML) can facilitate efficient thermoelectric (TE) material discovery essential to address the environmental crisis. However, ML models often suffer from poor experimental generalizability despite high metrics. This study…

Machine learning has the potential to accelerate materials discovery by accurately predicting materials properties at a low computational cost. However, the model inputs remain a key stumbling block. Current methods typically use…

Over the past decade inter-atomic potentials based on machine-learning (ML) techniques have become an indispensable tool in the atomic-scale modeling of materials. Trained on energies and forces obtained from electronic-structure…

Polymers are diverse and versatile materials that have met a wide range of material application demands. They come in several flavors and architectures, e.g., homopolymers, copolymers, polymer blends, and polymers with additives. Searching…

Additive manufacturing methods together with topology optimization have enabled the creation of multiscale structures with controlled spatially-varying material microstructure. However, topology optimization or inverse design of such…

High-throughput computational materials discovery has promised significant acceleration of the design and discovery of new materials for many years. Despite a surge in interest and activity, the constraints imposed by large-scale…

Quantum spin Hall insulators are a class of two-dimensional materials with a finite electronic band gap in the bulk and gapless helical edge states. In the presence of time-reversal symmetry, $\mathbb{Z}_2$ topological order distinguishes…

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…

Since the surge of data in materials science research and the advancement in machine learning methods, an increasing number of researchers are introducing machine learning techniques into the next generation of materials discovery, ranging…

This paper systematically reviews the research progress and application prospects of machine learning technologies in the field of polymer materials. Currently, machine learning methods are developing rapidly in polymer material research;…

Machine learning has emerged as a powerful approach in materials discovery. Its major challenge is selecting features that create interpretable representations of materials, useful across multiple prediction tasks. We introduce an…

Accelerated discovery with machine learning (ML) has begun to provide the advances in efficiency needed to overcome the combinatorial challenge of computational materials design. Nevertheless, ML-accelerated discovery both inherits the…

Amorphous materials exhibit unique properties that make them suitable for various applications in science and technology, ranging from optical and electronic devices and solid-state batteries to protective coatings. However, data-driven…

We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…

When designing materials to optimize certain properties, there are often many possible configurations of designs that need to be explored. For example, the materials' composition of elements will affect properties such as strength or…

Machine Learning (ML) has offered innovative perspectives for accelerating the discovery of new functional materials, leveraging the increasing availability of material databases. Despite the promising advances, data-driven methods face…

Transition metal chromophores with earth-abundant transition metals are an important design target for their applications in lighting and non-toxic bioimaging, but their design is challenged by the scarcity of complexes that simultaneously…

The machine learning based approaches efficiently solve the goal of searching the best materials candidate for the targeted properties. The search for topological materials using traditional first-principles and symmetry-based methods often…