相关论文: Training neural nets to learn reactive potential e…

The accurate quantum chemical calculation of excited states is a challenging task, often requiring computationally demanding methods. When entire ground and excited potential energy surfaces (PESs) are desired, e.g., to predict the…

Resistance spot welding is the dominant joining process for the body-in-white in the automotive industry, where the weld nugget diameter is the key quality metric. Its measurement requires destructive testing, limiting the potential for…

Physics-based models of dynamical systems are often used to study engineering and environmental systems. Despite their extensive use, these models have several well-known limitations due to simplified representations of the physical…

Unveiling the underlying governing equations of nonlinear dynamic systems remains a significant challenge. Insufficient prior knowledge hinders the determination of an accurate candidate library, while noisy observations lead to imprecise…

We present our latest advancements of machine-learned potentials (MLPs) based on the neuroevolution potential (NEP) framework introduced in [Fan et al., Phys. Rev. B 104, 104309 (2021)] and their implementation in the open-source package…

We introduce the Hierarchically Interacting Particle Neural Network (HIP-NN) to model molecular properties from datasets of quantum calculations. Inspired by a many-body expansion, HIP-NN decomposes properties, such as energy, as a sum over…

Path-integral molecular dynamics (PIMD) simulations are crucial for accurately capturing nuclear quantum effects in materials. However, their computational intensity and reliance on multiple software packages often limit their applicability…

Accurate and efficient simulation of infrared (IR) and Raman spectra is essential for molecular identification and structural analysis. Traditional quantum chemistry methods based on the harmonic approximation neglect anharmonicity and…

One of the obstacles hindering the scaling-up of the initial successes of machine learning in practical engineering applications is the dependence of the accuracy on the size of the database that "drives" the algorithms. Incorporating the…

Machine learning has revolutionized the high-dimensional representations for molecular properties such as potential energy. However, there are scarce machine learning models targeting tensorial properties, which are rotationally covariant.…

Embedded deep learning platforms have witnessed two simultaneous improvements. First, the accuracy of convolutional neural networks (CNNs) has been significantly improved through the use of automated neural-architecture search (NAS)…

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…

We present an efficient hybrid Neural Network-Finite Element Method (NN-FEM) for solving the viscous-plastic (VP) sea-ice model. The VP model is widely used in climate simulations to represent large-scale sea-ice dynamics. However, the…

The operator learning has received significant attention in recent years, with the aim of learning a mapping between function spaces. Prior works have proposed deep neural networks (DNNs) for learning such a mapping, enabling the learning…

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…

Electrochemical devices (batteries, fuel cells, and electrolyzers) are in full development, driven by the green energy transition. Their real-time control requires ms predictions in order to take critical decisions during fast transients or…

We study the applicability of a Deep Neural Network (DNN) approach to simulate one-dimensional non-relativistic fluid dynamics. Numerical fluid dynamical calculations are used to generate training data-sets corresponding to a broad range of…

The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…

Nonlinear differential equations and systems play a crucial role in modeling systems where time-dependent factors exhibit nonlinear characteristics. Due to their nonlinear nature, solving such systems often presents significant difficulties…

Interatomic potentials learned using machine learning methods have been successfully applied to atomistic simulations. However, accurate models require large training datasets, while generating reference calculations is computationally…