相关论文: Calculations of Real-System Nanoparticles Using Un…

Large-scale computations of fission properties are an important ingredient for nuclear reaction network calculations simulating rapid neutron-capture process (the r process) nucleosynthesis. Due to the large number of fissioning nuclei…

Recurrent neural networks (RNNs) have been extraordinarily successful for prediction with sequential data. To tackle highly variable and noisy real-world data, we introduce Particle Filter Recurrent Neural Networks (PF-RNNs), a new RNN…

The $\text{Cu}_7\text{P}\text{S}_6$ compound has garnered significant attention due to its potential in thermoelectric applications. In this study, we introduce a neuroevolution potential (NEP), trained on a dataset generated from ab initio…

Modern Neural Radiance Fields (NeRFs) learn a mapping from position to volumetric density leveraging proposal network samplers. In contrast to the coarse-to-fine sampling approach with two NeRFs, this offers significant potential for…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

Ferromagnetic resonance (FMR) spectroscopy is a powerful method for quantifying internal magnetic anisotropy fields in nanoparticles, which is important in a wide range of biomedical and storage applications. The interpretation of FMR…

We introduce Orb, a family of universal interatomic potentials for atomistic modelling of materials. Orb models are 3-6 times faster than existing universal potentials, stable under simulation for a range of out of distribution materials…

Neural network force field (NNFF) is a method for performing regression on atomic structure-force relationships, bypassing expensive quantum mechanics calculation which prevents the execution of long ab-initio quality molecular dynamics…

Inspired by the neuro-synaptic frameworks in the human brain, neuromorphic computing is expected to overcome the bottleneck of traditional von-Neumann architecture and be used in artificial intelligence. Here, we predict a class of…

Deep artificial neural networks are powerful tools with many possible applications in nanophotonics. Here, we demonstrate how a deep neural network can be used as a fast, general purpose predictor of the full near-field and far-field…

Predicting the stability of crystals is one of the central problems in materials science. Today, density functional theory (DFT) calculations are the computational tool of choice to obtain energies of crystals with quantitative accuracy.…

Crystal structure prediction (CSP) is crucial for identifying stable crystal structures in given systems and is a prerequisite for computational atomistic simulations. Recent advances in neural network potentials (NNPs) have reduced the…

The Poisson-Nernst-Planck (PNP) equations are one of the most effective model for describing electrostatic interactions and diffusion processes in ion solution systems, and have been widely used in the numerical simulations of biological…

Many of today's most interesting questions involve understanding and interpreting complex relationships within graph-based structures. For instance, in materials science, predicting material properties often relies on analyzing the…

This study investigates whether Physically Recurrent Neural Networks (PRNNs), a recent surrogate model for heterogeneous materials, trained on a micromodel with fixed material parameters, can maintain accuracy for varying material…

The increasing use of high-throughput density-functional theory (DFT) calculations in the computational design and optimization of materials requires the availability of a comprehensive set of soft and transferable pseudopotentials. Here we…

While machine-learned interatomic potentials offer near-quantum-mechanical accuracy for atomistic simulations, many are material-specific or computationally intensive, limiting their broader use. Here we introduce NEP89, a foundation model…

Recurrent neural networks (RNNs) and transformers have been shown to be Turing-complete, but this result assumes infinite precision in their hidden representations, positional encodings for transformers, and unbounded computation time in…

The recent research explosion around implicit neural representations, such as NeRF, shows that there is immense potential for implicitly storing high-quality scene and lighting information in compact neural networks. However, one major…

This study proposes a novel memory-efficient recurrent neural network (RNN) architecture specified to solve the object localization problem. This problem is to recover the object states along with its movement in a noisy environment. We…