相关论文: Bridging deep learning force fields and electronic…

Statistical learning in high-dimensional spaces is challenging without a strong underlying data structure. Recent advances with foundational models suggest that text and image data contain such hidden structures, which help mitigate the…

Deep learning is the backbone of artificial intelligence technologies, and it can be regarded as a kind of multilayer feedforward neural network. An essence of deep learning is information propagation through layers. This suggests that…

Machine learning techniques are essential tools to compute efficient, yet accurate, force fields for atomistic simulations. This approach has recently been extended to incorporate quantum computational methods, making use of variational…

This paper integrates deep neural networks (DNNs) into structural economic models to increase flexibility and capture rich heterogeneity while preserving interpretability. Economic structure and machine learning are complements in empirical…

In the design phase of an electrical machine, finite element (FE) simulation are commonly used to numerically optimize the performance. The output of the magneto-static FE simulation characterizes the electromagnetic behavior of the…

In this paper we design and use two Deep Learning models to generate the ground and excited wavefunctions of different Hamiltonians suitable for the study the vibrations of molecular systems. The generated neural networks are trained with…

While deep learning has shown tremendous success in a wide range of domains, it remains a grand challenge to incorporate physical principles in a systematic manner to the design, training, and inference of such models. In this paper, we aim…

The Deep Material Network (DMN) has emerged as a powerful framework for multiscale materials modeling, enabling efficient and accurate prediction of material behavior across different length scales. Unlike conventional data-driven…

Solving partial differential equations (PDEs) is an important yet challenging task in fluid mechanics. In this study, we embed an improved Fourier series into neural networks and propose a physics-informed Fourier basis neural network…

Many-body physics of electron-electron correlations plays a central role in condensed mater physics, it governs a wide range of phenomena, stretching from superconductivity to magnetism, and is behind numerous technological applications. To…

As deep learning becomes more prevalent for prediction and control of real physical systems, it is important that these overparameterized models are consistent with physically plausible dynamics. This elicits a problem with how much…

In the pursuit of accurate experimental and computational data while minimizing effort, there is a constant need for high-fidelity results. However, achieving such results often requires significant computational resources. To address this…

The order/dimension of models derived on the basis of data is commonly restricted by the number of observations, or in the context of monitored systems, sensing nodes. This is particularly true for structural systems (e.g., civil or…

The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…

The notion of a Brain-Computer Interface system is the acquisition of signals from the brain, processing them, and translating them into commands. The study concentrated on a specific sort of brain signal known as Motor Imagery EEG signals,…

With the growth of computational resources, the scope of electronic structure simulations has increased greatly. Artificial intelligence and robust data analysis hold the promise to accelerate large-scale simulations and their analysis to…

Despite the successful implementations of physics-informed neural networks in different scientific domains, it has been shown that for complex nonlinear systems, achieving an accurate model requires extensive hyperparameter tuning, network…

Deep neural networks can struggle to learn continually in the face of non-stationarity. This phenomenon is known as loss of plasticity. In this paper, we identify underlying principles that lead to plastic algorithms. In particular, we…

Simulation of mesoscopic nanostructures is a central challenge in condensed matter physics and device applications. First-principles methods provide accurate electronic structures but are computationally prohibitive for large systems, while…

Micro-Electro-Mechanical-Systems are complex structures, often involving nonlinearites of geometric and multiphysics nature, that are used as sensors and actuators in countless applications. Starting from full-order representations, we…