相关论文: Graph Nets for Partial Charge Prediction

Many dynamic applications are built upon large network infrastructures, such as social networks, communication networks, biological networks and the Web. Such applications create data that can be naturally modeled as graph streams, in which…

The quest for efficient and robust deep learning models for molecular systems representation is increasingly critical in scientific exploration. The advent of message passing neural networks has marked a transformative era in graph-based…

The combination of deep learning and ab initio materials calculations is emerging as a trending frontier of materials science research, with deep-learning density functional theory (DFT) electronic structure being particularly promising. In…

Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…

Dynamic networks, a.k.a. graph streams, consist of a set of vertices and a collection of timestamped interaction events (i.e., temporal edges) between vertices. Temporal motifs are defined as classes of (small) isomorphic induced subgraphs…

Modelling long-range dependencies is critical for scene understanding tasks in computer vision. Although CNNs have excelled in many vision tasks, they are still limited in capturing long-range structured relationships as they typically…

Accurate and efficient power flow (PF) analysis is crucial in modern electrical networks' operation and planning. Therefore, there is a need for scalable algorithms that can provide accurate and fast solutions for both small and large scale…

This paper introduces a novel graph-analytic approach for detecting anomalies in network flow data called GraphPrints. Building on foundational network-mining techniques, our method represents time slices of traffic as a graph, then counts…

Large scale Density Functional Theory (DFT) based electronic structure calculations are highly time consuming and scale poorly with system size. While semi-empirical approximations to DFT result in a reduction in computational time versus…

Rapid advancements in machine learning (ML) are transforming materials science by significantly speeding up material property calculations. However, the proliferation of ML approaches has made it challenging for scientists to keep up with…

Deep neural networks (DNNs) have been used to successfully predict molecular properties calculated based on the Kohn--Sham density functional theory (KS-DFT). Although this prediction is fast and accurate, we believe that a DNN model for…

Graph transformation systems have the potential to be realistic models of chemistry, provided a comprehensive collection of reaction rules can be extracted from the body of chemical knowledge. A first key step for rule learning is the…

The design of better exchange-correlation functionals for Density Functional Theory (DFT) is a central challenge of modern electronic structure theory. However, current developments are limited by the mathematical form of the functional,…

In this work we provide a new technique to design fast approximation algorithms for graph problems where the points of the graph lie in a metric space. Specifically, we present a sampling approach for such metric graphs that, using a…

Equivariant Graph Neural Networks (eGNNs) trained on density-functional theory (DFT) data can potentially perform electronic structure prediction at unprecedented scales, enabling investigation of the electronic properties of materials with…

Service providers employ different transport technologies like PDH, SDH/SONET, OTN, DWDM, Ethernet, MPLS-TP etc. to support different types of traffic and service requirements. Dynamic service provisioning requires the use of on-line…

Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic…

Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simulations. They are also theoretically appealing as they are…

Due to mutual interference between users, power allocation problems in wireless networks are often non-convex and computationally challenging. Graph neural networks (GNNs) have recently emerged as a promising approach to tackling these…