相关论文: Unified Differentiable Learning of Electric Respon…

Magnetic cooling based on the magnetocaloric effect is a promising solid-state refrigeration technology for a wide range of applications in different temperature ranges. Previous studies have mostly focused on near room temperature (300 K)…

Machine-learning models in chemistry - when based on descriptors of atoms embedded within molecules - face essential challenges in transferring the quality of predictions of local electronic structures and their associated properties across…

The marriage of density functional theory (DFT) and deep learning methods has the potential to revolutionize modern computational materials science. Here we develop a deep neural network approach to represent DFT Hamiltonian (DeepH) of…

Traditional atomistic machine learning (ML) models serve as surrogates for quantum mechanical (QM) properties, predicting quantities such as dipole moments and polarizabilities, directly from compositions and geometries of atomic…

In this paper, we consider the problem of learning prediction models for spatiotemporal physical processes driven by unknown partial differential equations (PDEs). We propose a deep learning framework that learns the underlying dynamics and…

Long-range electrostatic interactions critically affect polar materials. However, state-of-the-art atomistic potentials, such as neural networks or Gaussian approximation potentials employed in large-scale simulations, often neglect the…

We introduce a first-principles method for predicting the magnetothermal properties of solid-state materials, which we call Sampled Effective Local Field Estimation. This approach achieves over two orders of magnitude improvement in sample…

We develop an analytical framework for understanding how the generated distribution evolves during diffusion model training. Leveraging a Gaussian-equivalence principle, we solve the full-batch gradient-flow dynamics of linear and…

The dielectric susceptibility of a wide class of dielectric materials follows, over extended frequency ranges, a fractional power-law frequency dependence that is called the "universal" response. The electromagnetic fields in such…

We refine the OrbNet model to accurately predict energy, forces, and other response properties for molecules using a graph neural-network architecture based on features from low-cost approximated quantum operators in the symmetry-adapted…

In this work we use a phenomenological theory of ferroelectric switching in BiFeO$_3$ thin films to uncover the mechanism of the two-step process that leads to the reversal of the weak magnetization of these materials. First, we introduce a…

The potential energy formulation and deep learning are merged to solve partial differential equations governing the deformation in hyperelastic and viscoelastic materials. The presented deep energy method (DEM) is self-contained and…

Using first-principles calculations, we estimated the impact of large applied electric E fields on the structural, dielectric, and ferroelectric properties of typical ferroelectrics. At large fields, the structural parameters change…

The first-principles-based effective Hamiltonian scheme provides one of the most accurate modeling technique for large-scale structures, especially for ferroelectrics. However, the parameterization of the effective Hamiltonian is…

The predictive accuracy of Machine Learning (ML) models of molecular properties depends on the choice of the molecular representation. Based on the postulates of quantum mechanics, we introduce a hierarchy of representations which meet…

Real-world robotic applications, from autonomous exploration to assistive technologies, require adaptive, interpretable, and data-efficient learning paradigms. While deep learning architectures and foundation models have driven significant…

Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…

In ab initio nuclear structure theory, accurately predicting electromagnetic observables, such as moments and transition rates, is essential for a comprehensive understanding of nuclear properties. However, computational limitations and…

We establish a time-stepping learning algorithm and apply it to predict the solution of the partial differential equation of motion in micromagnetism as a dynamical system depending on the external field as parameter. The data-driven…

In recent years, deep learning-based feature representation methods have shown a promising impact in electroencephalography (EEG)-based brain-computer interface (BCI). Nonetheless, owing to high intra- and inter-subject variabilities, many…