相关论文: Machine learning aided materials design platform f…
Quantitative understanding of rare earth element (REE) mineralization mechanisms, crucial for improving industrial separation, remains limited. This study leverages 1239 hydrothermal synthesis datapoints from material science as a surrogate…
In the present paper, we introduce a new neural network-based tool for the prediction of formation energies of atomic structures based on elemental and structural features of Voronoi-tessellated materials. We provide a concise overview of…
Power system state estimation (PSSE) is commonly formulated as weighted least-square (WLS) algorithm and solved using iterative methods such as Gauss-Newton methods. However, iterative methods have become more sensitive to system operating…
Perovskite Quantum Dots (PQDs) have a promising future for several applications due to their unique properties. This study investigates the effectiveness of Machine Learning (ML) in predicting the size, absorbance (1S abs) and…
Computational modeling is an integral part of catalysis research. With it, new methodologies are being developed and implemented to improve the accuracy of simulations while reducing the computational cost. In particular, specific…
Materials with tailored quantum properties can be engineered from atomic scale assembly techniques, but existing methods often lack the agility and accuracy to precisely and intelligently control the manufacturing process. Here we…
The integration of machine learning techniques with triboelectric nanogenerators (TENGs) offers a transformative pathway for optimizing energy harvesting technologies. In this study, we propose a comprehensive framework that utilizes graph…
Magnesium alloys are emerging as promising alternatives to traditional orthopedic implant materials thanks to their biodegradability, biocompatibility, and impressive mechanical characteristics. However, their rapid in-vivo degradation…
The ongoing energy crisis has underscored the urgent need for energy-efficient materials with high energy utilization efficiency, prompting a surge in research into organic compounds due to their environmental compatibility, cost-effective…
Low-loss electron energy loss spectroscopy (EELS) has emerged as a technique of choice for exploring the localization of plasmonic phenomena at the nanometer level, necessitating analysis of physical behaviors from 3D spectral data sets.…
Despite an artificial intelligence-assisted modeling of disordered crystals is a widely used and well-tried method of new materials design, the issues of its robustness, reliability, and stability are still not resolved and even not…
Alloys present the great potential in catalysis because of their adjustable compositions, structures and element distributions, which unfortunately also limit the fast screening of the potential alloy catalysts. Machine learning methods are…
Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…
In the pursuit of developing high-temperature alloys with improved properties for meeting the performance requirements of next-generation energy and aerospace demands, integrated computational materials engineering (ICME) has played a…
Hollow-core fibers offer superior loss and latency characteristics compared to solid-core alternatives, yet the geometric complexity of nested antiresonance nodeless fibers (NANFs) makes traditional optimization computationally prohibitive.…
Accurately quantifying swelling of alloys that have undergone irradiation is essential for understanding alloy performance in a nuclear reactor and critical for the safe and reliable operation of reactor facilities. However, typical…
Owing to its high scalability and computational efficiency, machine learning methods have been increasingly integrated into various scientific research domains, including ab initio-based materials design. It has been demonstrated that, by…
In the presence of strong electronic spin correlations, the hyperfine interaction imparts long-range coupling between nuclear spins. Efficient protocols for the extraction of such complex information about electron correlations via magnetic…
Machine learning is becoming a powerful tool to predict temperature-dependent yield strengths (YS) of structural materials, particularly for multi-principal-element systems. However, successful machine-learning predictions depend on the use…
Material scientists are increasingly adopting the use of machine learning (ML) for making potentially important decisions, such as, discovery, development, optimization, synthesis and characterization of materials. However, despite ML's…