相关论文: A Deep Learning Potential for Accurate Shock Respo…

Spiking neural networks (SNNs) are well known as the brain-inspired models with high computing efficiency, due to a key component that they utilize spikes as information units, close to the biological neural systems. Although spiking based…

The recent discovered spatial-temporal information processing capability of bio-inspired Spiking neural networks (SNN) has enabled some interesting models and applications. However designing large-scale and high-performance model is yet a…

Spiking neural networks (SNNs), that operate via binary spikes distributed over time, have emerged as a promising energy efficient ML paradigm for resource-constrained devices. However, the current state-of-the-art (SOTA) SNNs require…

In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…

Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…

The simulation of power system dynamics poses a computationally expensive task. Considering the growing uncertainty of generation and demand patterns, thousands of scenarios need to be continuously assessed to ensure the safety of power…

We propose to adapt the confined pseudo-atomic orbitals underpinning the precalculated Slater-Koster (SK) interaction tables in Density Functional Tight Binding (DFTB) to local atomic environments. We demonstrate significant improvement in…

Constructed to satisfy all known exact constraints and appropriate norms for a semilocal density functional, the strongly constrained and appropriately normed (SCAN) meta-generalized gradient approximation functional has shown early promise…

Molecular dynamics (MD) simulations employing classical force fields constitute the cornerstone of contemporary atomistic modeling in chemistry, biology, and materials science. However, the predictive power of these simulations is only as…

Machine learning has recently been applied to many problems in condensed matter physics. A common point of many proposals is to save computational cost by training the machine with data from a simple example and then using the machine to…

The use of machine learning algorithms is an attractive way to produce very fast detector simulations for scattering reactions that can otherwise be computationally expensive. Here we develop a factorised approach where we deal with each…

Gaussian Process Regression-based Gaussian Approximation Potential has been used to develop machine-learned interatomic potentials having density-functional accuracy for free sodium clusters. The training data was generated from a large…

In computational materials science, a common means for predicting macroscopic (e.g., mechanical) properties of an alloy is to define a model using combinations of descriptors that depend on some material properties (elastic constants,…

Learning from humans allows non-experts to program robots with ease, lowering the resources required to build complex robotic solutions. Nevertheless, such data-driven approaches often lack the ability to provide guarantees regarding their…

The Deep Material Network (DMN) has emerged as a powerful framework for multiscale materials modeling, enabling efficient and accurate prediction of material behavior across different length scales. Unlike conventional data-driven…

Deep neural networks (DNNs) have been used to create models for many complex analysis problems like image recognition and medical diagnosis. DNNs are a popular tool within machine learning due to their ability to model complex patterns and…

We introduce a machine-learning framework named statistics-informed neural network (SINN) for learning stochastic dynamics from data. This new architecture was theoretically inspired by a universal approximation theorem for stochastic…

Ab-initio calculations of nuclear masses, the binding energy and the $\alpha$ decay half-lives are intractable for heavy nucleus, because of the curse of dimensionality in many body quantum simulations as proton number($\mathrm{N}$) and…

Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…

Spiking neural networks (SNNs) have shown clear advantages over traditional artificial neural networks (ANNs) for low latency and high computational efficiency, due to their event-driven nature and sparse communication. However, the…