相关论文: SpinMultiNet: Neural Network Potential Incorporati…

For decades, atomistic modeling has played a crucial role in predicting the behavior of materials in numerous fields ranging from nanotechnology to drug discovery. The most accurate methods in this domain are rooted in first-principles…

To fill the gap between accurate (and expensive) ab initio calculations and efficient atomistic simulations based on empirical interatomic potentials, a new class of descriptions of atomic interactions has emerged and been widely applied;…

Catastrophic failure in brittle materials is often due to the rapid growth and coalescence of cracks aided by high internal stresses. Hence, accurate prediction of maximum internal stress is critical to predicting time to failure and…

Improving the predictive capability of molecular properties in ab initio simulations is essential for advanced material discovery. Despite recent progress making use of machine learning, utilizing deep neural networks to improve quantum…

We report the development of a combined machine-learning and high-throughput density functional theory (DFT) framework to accelerate the search for new ferroelectric materials. The framework can predict potential ferroelectric compounds…

Neural network potentials (NNPs) offer a fast and accurate alternative to ab-initio methods for molecular dynamics (MD) simulations but are hindered by the high cost of training data from high-fidelity Quantum Mechanics (QM) methods. Our…

The robotic systems continuously interact with complex dynamical systems in the physical world. Reliable predictions of spatiotemporal evolution of these dynamical systems, with limited knowledge of system dynamics, are crucial for…

Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet, modeling these accurately in transition-metal compounds remains…

Deep neural networks (DNNs) are state-of-the-art algorithms for multiple applications, spanning from image classification to speech recognition. While providing excellent accuracy, they often have enormous compute and memory requirements.…

Machine learning potentials have emerged as a means to enhance the accuracy of biomolecular simulations. However, their application is constrained by the significant computational cost arising from the vast number of parameters compared to…

Neural networks (NNs) with intensive multiplications (e.g., convolutions and transformers) are capable yet power hungry, impeding their more extensive deployment into resource-constrained devices. As such, multiplication-free networks,…

Spiking Neural Networks (SNNs) are promising brain-inspired models known for low power consumption and superior potential for temporal processing, but identifying suitable learning mechanisms remains a challenge. Despite the presence of…

Although electrostatics can be incorporated into machine-learned interatomic potentials, existing approaches are computationally very demanding, limiting large-scale, long-time simulations of electrostatics-driven phenomena such as…

Modern Convolutional Neural Networks (CNN) are extremely powerful on a range of computer vision tasks. However, their performance may degrade when the data is characterised by large intra-class variability caused by spatial transformations.…

Deep neural networks (DNNs) have made a revolution in numerous fields during the last decade. However, in tasks with high safety requirements, such as medical or autonomous driving applications, providing an assessment of the models…

Density-functional theory with extended Hubbard functionals (DFT+$U$+$V$) provides a robust framework to accurately describe complex materials containing transition-metal or rare-earth elements. It does so by mitigating self-interaction…

Neural networks have seen an explosion of usage and research in the past decade, particularly within the domains of computer vision and natural language processing. However, only recently have advancements in neural networks yielded…

Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…

Machine learning-based neural network potentials have the ability to provide ab initio-level predictions while reaching large length and time scales often limited to empirical force fields. Traditionally, neural network potentials rely on a…

Machine Learning (ML)-based force fields are attracting ever-increasing interest due to their capacity to span spatiotemporal scales of classical interatomic potentials at quantum-level accuracy. They can be trained based on high-fidelity…