相关论文: Universal Machine Learning for the Response of Ato…

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…

We compute the ground-state properties of fully polarized, trapped, one-dimensional fermionic systems interacting through a gaussian potential. We use an antisymmetric artificial neural network, or neural quantum state, as an ansatz for the…

Deep learning (DL) has been applied extensively in many computational imaging problems, often leading to superior performance over traditional iterative approaches. However, two important questions remain largely unanswered: first, how well…

Phonons, as quantized vibrational modes in crystalline materials, play a crucial role in determining a wide range of physical properties, such as thermal and electrical conductivity, making their study a cornerstone in materials science. In…

We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…

Neural network (NN) interatomic potentials provide fast prediction of potential energy surfaces, closely matching the accuracy of the electronic structure methods used to produce the training data. However, NN predictions are only reliable…

The interaction of condensed phase systems with external electric fields is crucial in myriad processes in nature and technology ranging from the field-directed motion of cells (galvanotaxis), to energy storage and conversion systems…

A data-driven approach called CaNN (Calibration Neural Network) is proposed to calibrate financial asset price models using an Artificial Neural Network (ANN). Determining optimal values of the model parameters is formulated as training…

This paper introduces an active learning approach to the fitting of machine learning interatomic potentials. Our approach is based on the D-optimality criterion for selecting atomic configurations on which the potential is fitted. It is…

Relevant to broad applied fields and natural processes, interfacial ionic hydrates has been widely studied by ultrahigh-resolution atomic force microscopy (AFM). However, the complex relationship between AFM signal and the investigated…

Artificial neural networks (ANNs) have now been widely used for industry applications and also played more important roles in fundamental researches. Although most ANN hardware systems are electronically based, optical implementation is…

Electronic structure methods offer in principle accurate predictions of molecular properties, however, their applicability is limited by computational costs. Empirical methods are cheaper, but come with inherent approximations and are…

Artificial neural networks are at the heart of modern deep learning algorithms. We describe how to embed and train a general neural network in a quantum annealer without introducing any classical element in training. To implement the…

A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…

We present a machine-learning strategy for finite element analysis of solid mechanics wherein we replace complex portions of a computational domain with a data-driven surrogate. In the proposed strategy, we decompose a computational domain…

Artificial Neural Networks (ANNs) are powerful machine-learning models capable of capturing intricate non-linear relationships. They are widely used nowadays across numerous scientific and engineering domains, driving advancements in both…

Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as well, where machine learning offers promises of extracting…

The machine learning force field has achieved significant strides in accurately reproducing the potential energy surface with quantum chemical accuracy. However, it still faces significant challenges, e.g., extrapolating to uncharted…

Federated learning is a decentralized and privacy-preserving technique that enables multiple clients to collaborate with a server to learn a global model without exposing their private data. However, the presence of statistical…

Artificial neural network (ANN) potentials enable highly accurate atomistic simulations of complex materials at unprecedented scales. Despite their promise, training ANN potentials to represent intricate potential energy surfaces (PES) with…