相关论文: Machine Learning on Multiple Topological Materials…

We present a scale-bridging approach based on a multi-fidelity (MF) machine-learning (ML) framework leveraging Gaussian processes (GP) to fuse atomistic computational model predictions across multiple levels of fidelity. Through the…

Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…

Predicting the melting temperature (Tm) of multi-component and high-entropy alloys (HEAs) is critical for high-temperature applications but computationally expensive using traditional CALPHAD or DFT methods. In this work, we develop a…

Accurate determination of nuclear fission barrier heights is essential for understanding nuclear stability, fission dynamics, and nucleosynthesis. However, theoretical models such as the Extended Thomas-Fermi plus Strutinsky Integral…

The ability to discover new materials with desirable properties is critical for numerous applications from helping mitigate climate change to advances in next generation computing hardware. AI has the potential to accelerate materials…

The advancement of machine learning technologies has revolutionized the search and optimization of material properties. These algorithms often rely on theoretical calculations, such as density functional theory (DFT), for data inputs and…

Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized…

Finding new materials with previously unknown atomic structure or materials with optimal set of properties for a specific application greatly benefits from computational modeling. Recently, such screening has been dramatically accelerated…

Topological data analysis is a relatively new branch of machine learning that excels in studying high dimensional data, and is theoretically known to be robust against noise. Meanwhile, data objects with mixed numeric and categorical…

The discoveries of intrinsically magnetic topological materials, including semimetals with a large anomalous Hall effect and axion insulators, have directed fundamental research in solid-state materials. Topological quantum chemistry has…

The discovery of two-dimensional (2D) materials with tailored properties is critical to meet the increasing demands of high-performance applications across flexible electronics, optoelectronics, catalysis, and energy storage. However,…

Developing accurate, transferable and computationally inexpensive machine learning models can rapidly accelerate the discovery and development of new materials. Some of the major challenges involved in developing such models are, (i)…

This paper evaluates XGboost's performance given different dataset sizes and class distributions, from perfectly balanced to highly imbalanced. XGBoost has been selected for evaluation, as it stands out in several benchmarks due to its…

In this work, we employ a machine-learning-assisted high-throughput density functional theory framework to systematically investigate the stability, electronic structure, and magnetic ground states of 234 M$_4$X$_3$T$_x$ MXenes. The machine…

The advent of artificial intelligence (AI) has enabled a comprehensive exploration of materials for various applications. However, AI models often prioritize frequently encountered materials in the scientific literature, limiting the…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

Machine learning models of materials$^{1-5}$ accelerate discovery compared to ab initio methods: deep learning models now reproduce density functional theory (DFT)-calculated results at one hundred thousandths of the cost of DFT$^{6}$. To…

Accurate property characterization is a major bottleneck in materials design. While first-principles methods and task-specific machine-learning models have driven important progress, they remain fundamentally limited in scalability and…

In traditional topology optimization, the computing time required to iteratively update the material distribution within a design domain strongly depends on the complexity or size of the problem, limiting its application in real engineering…

Complex networks are a powerful modeling tool, allowing the study of countless real-world systems. They have been used in very different domains such as computer science, biology, sociology, management, etc. Authors have been trying to…