相关论文: Calculations of Real-System Nanoparticles Using Un…

Neural material representations are becoming a popular way to represent materials for rendering. They are more expressive than analytic models and occupy less memory than tabulated BTFs. However, existing neural materials are immutable,…

Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…

Tailored Pt nanoparticle catalysts are promising candidates to accelerate the oxygen reduction reaction (ORR) in fuel cells. However, the search for active nanoparticle catalysts is hindered by laborious effort of experimental synthesis and…

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…

We propose a material appearance modeling neural network for visualizing plausible, spatially-varying materials under diverse view and lighting conditions, utilizing only a single photograph of a material under co-located light and view as…

Precise scientific analysis in collider-based particle physics is possible because of complex simulations that connect fundamental theories to observable quantities. The significant computational cost of these programs limits the scope,…

Neuromorphic computing approaches become increasingly important as we address future needs for efficiently processing massive amounts of data. The unique attributes of quantum materials can help address these needs by enabling new…

Recently, machine learning (ML) has been used to address the computational cost that has been limiting ab initio molecular dynamics (AIMD). Here, we present GNNFF, a graph neural network framework to directly predict atomic forces from…

The development of modern ab initio methods has rapidly increased our understanding of physics, chemistry and materials science. Unfortunately, intensive ab initio calculations are intractable for large and complex systems. On the other…

In this study we employ a feed-forward artificial neural network (FFNN) architecture to perform tomography of quantum states and processes obtained from noisy experimental data. To evaluate the performance of the FFNN, we use a heavily…

The standard approaches to neural network implementation yield powerful function approximation capabilities but are limited in their abilities to learn meta representations and reason probabilistic uncertainties in their predictions.…

While machine learning is traditionally a resource intensive task, embedded systems, autonomous navigation, and the vision of the Internet of Things fuel the interest in resource-efficient approaches. These approaches aim for a carefully…

Within first-principles density functional theory (DFT) frameworks, accurate but fast prediction of electronic structures of nanoparticles (NPs) remains challenging. Herein, we propose a machine-learning architecture to rapidly but…

Artificial Neural Networks are computational network models inspired by signal processing in the brain. These models have dramatically improved the performance of many learning tasks, including speech and object recognition. However,…

Recently, the deep neural network (derived from the artificial neural network) has attracted many researchers' attention by its outstanding performance. However, since this network requires high-performance GPUs and large storage, it is…

Machine learning methods have revolutionized the discovery process of new molecules and materials. However, the intensive training process of neural networks for molecules with ever-increasing complexity has resulted in exponential growth…

Networks of nanowires are currently being explored for a range of applications in brain-like (or neuromorphic) computing, and especially in reservoir computing (RC). Fabrication of real-world computing devices requires that the nanowires…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

In recent years, there have been a surge in applications of neural networks (NNs) in physical sciences. Although various algorithmic advances have been proposed, there are, thus far, limited number of studies that assess the…

Computational experiments are exploited in finding a well-designed processing path to optimize material structures for desired properties. This requires understanding the interplay between the processing-(micro)structure-property linkages…