相关论文: Deep learning inter-atomic potential model for acc…

The discovery of very large piezo- and pyroelectric effects in ZrO2 and HfO2-based thin films opens up new opportunities to develop silicon-compatible sensor and actor devices. The effects are amplified close to the polar-orthorhombic to…

A deep neural network was developed for the purpose of predicting thermal conductivity with a case study performed on neutron irradiated nuclear fuel. Traditional thermal conductivity modeling approaches rely on existing theoretical…

Machine-learned interatomic potentials are revolutionising atomistic materials simulations by providing accurate and scalable predictions within the scope covered by the training data. However, generation of an accurate and robust training…

Machine-Learned Interatomic Potentials (MLIPs) require vast amounts of atomic structure data to learn forces and energies, and their performance continues to improve with training set size. Meanwhile, the even greater quantities of…

This paper proposes an exploration-efficient Deep Reinforcement Learning with Reference policy (DRLR) framework for learning robotics tasks that incorporates demonstrations. The DRLR framework is developed based on an algorithm called…

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…

Infrared (IR) spectroscopy is a pivotal analytical tool as it provides real-time molecular insight into material structures and enables the observation of reaction intermediates in situ. However, interpreting IR spectra often requires…

Deep learning has redefined the field of artificial intelligence (AI) thanks to the rise of artificial neural networks, which are architectures inspired by their neurological counterpart in the brain. Through the years, this dualism between…

Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…

Machine-learned potentials (MLPs) trained on ab initio data combine the computational efficiency of classical interatomic potentials with the accuracy and generality of the first-principles method used in the creation of the respective…

We demonstrate a full-wave numerical Maxwell-Bloch simulation tool including perfectly matched layer (PML) absorbing boundary conditions. To avoid detrimental reflection errors at the boundary of the simulation domain, an adapted PML model…

Developing data-driven machine-learning interatomic potentials for materials containing many elements becomes increasingly challenging due to the vast configuration space that must be sampled by the training data. We study the learning…

In recent years, machine learning (ML) surrogate models have emerged as an indispensable tool to accelerate simulations of physical and chemical processes. However, there is still a lack of ML models that can accurately predict molecular…

Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…

Material characterization in nano-mechanical tests requires precise interatomic potentials for the computation of atomic energies and forces with near-quantum accuracy. For such purposes, we develop a robust neural-network interatomic…

In (M Hodapp and A Shapeev 2020 Mach. Learn.: Sci. Technol. 1 045005), we have proposed an algorithm that fully automatically trains machine-learning interatomic potentials (MLIPs) during large-scale simulations, and successfully applied it…

Face inpainting requires the model to have a precise global understanding of the facial position structure. Benefiting from the powerful capabilities of deep learning backbones, recent works in face inpainting have achieved decent…

We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…

Machine learning potentials have become an important tool for atomistic simulations in many fields, from chemistry via molecular biology to materials science. Most of the established methods, however, rely on local properties and are thus…

Deep learning prediction of electromagnetic software calculation results has been a widely discussed issue in recent years. But the prediction accuracy was still one of the challenges to be solved. In this work, we proposed that the…