相关论文: Materials development by interpretable machine lea…

Machine learning has revolutionized materials design, yet predicting complex properties like alloy ductility remains challenging due to the influence of processing conditions and microstructural features that resist quantification through…

Since the earliest stages of human civilization, advances in technology have been tightly linked to our ability to understand and predict the mechanical behavior of materials. In recent years, this challenge has increasingly been framed…

Noncentrosymmetric materials play a critical role in many important applications such as laser technology, communication systems,quantum computing, cybersecurity, and etc. However, the experimental discovery of new noncentrosymmetric…

The goal of most materials discovery is to discover materials that are superior to those currently known. Fundamentally, this is close to extrapolation, which is a weak point for most machine learning models that learn the probability…

Developing high-entropy ceramics (HECs) with ultra-high melting points (Tm) is crucial for their applications in ultra-high-temperature environments. However, related research has seldom been reported. Here, taking high-entropy diborides…

Understanding and predicting the emergence of novel materials is a fundamental challenge in condensed matter physics, materials science and technology. With the rapid growth of materials databases in both size and reliability, the challenge…

Machine learning interatomic potentials (MLIPs) can predict energy, force, and stress of materials and enable a wide range of downstream discovery tasks. A key design choice in MLIPs involves the trade-off between invariant and equivariant…

Propelled partly by the Materials Genome Initiative, and partly by the algorithmic developments and the resounding successes of data-driven efforts in other domains, informatics strategies are beginning to take shape within materials…

Data-driven machine learning (ML) has demonstrated tremendous potential in material property predictions. However, the scarcity of materials data with costly property labels in the vast chemical space presents a significant challenge for ML…

To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open…

Discovering novel materials with desired properties is essential for driving innovation. Industry 4.0 and smart manufacturing have promised transformative advances in this area through real-time data integration and automated production…

Machine learning encompasses a broad range of algorithms and modeling tools used for a vast array of data processing tasks, which has entered most scientific disciplines in recent years. We review in a selective way the recent research on…

Constitutive models play a crucial role in materials science as they describe the behavior of the materials in mathematical forms. Over the last few decades, the rapid development of manufacturing technologies have led to the discovery of…

Machine learning models are increasingly used in many engineering fields thanks to the widespread digital data, growing computing power, and advanced algorithms. Artificial neural networks (ANN) is the most popular machine learning model in…

Large language models (LLMs) have demonstrated rapid progress across a wide array of domains. Owing to the very large number of parameters and training data in LLMs, these models inherently encompass an expansive and comprehensive materials…

A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Database. Thanks to this, machine-learning approaches are…

Physics-informed machine learning (PIML), referring to the combination of prior knowledge of physics, which is the high level abstraction of natural phenomenons and human behaviours in the long history, with data-driven machine learning…

Autonomous physical science is revolutionizing materials science. In these systems, machine learning controls experiment design, execution, and analysis in a closed loop. Active learning, the machine learning field of optimal experiment…

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…

Models often need to be constrained to a certain size for them to be considered interpretable. For example, a decision tree of depth 5 is much easier to understand than one of depth 50. Limiting model size, however, often reduces accuracy.…