相关论文: Deeply learning molecular structure-property relat…

We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in which each atom is a vertex and all vertex pairs are…

Machine learning plays an increasingly important role in many areas of chemistry and materials science, e.g. to predict materials properties, to accelerate simulations, to design new materials, and to predict synthesis routes of new…

Machine learning frameworks such as graph neural networks typically rely on a given, fixed graph to exploit relational inductive biases and thus effectively learn from network data. However, when said graphs are (partially) unobserved,…

Pattern recognition problems in high energy physics are notably different from traditional machine learning applications in computer vision. Reconstruction algorithms identify and measure the kinematic properties of particles produced in…

The performance of an organic photovoltaic device is intricately connected to its active layer morphology. This connection between the active layer and device performance is very expensive to evaluate, either experimentally or…

Traffic forecasting plays a crucial role in intelligent transportation systems. The spatial-temporal complexities in transportation networks make the problem especially challenging. The recently suggested deep learning models share basic…

Recently, graph neural networks (GNNs) have been successfully applied to predicting molecular properties, which is one of the most classical cheminformatics tasks with various applications. Despite their effectiveness, we empirically…

The success of machine learning (ML) in materials property prediction depends heavily on how the materials are represented for learning. Two dominant families of material descriptors exist, one that encodes crystal structure in the…

The recent development of high-throughput sequencing creates a large collection of multi-omics data, which enables researchers to better investigate cancer molecular profiles and cancer taxonomy based on molecular subtypes. Integrating…

To deepen our understanding of graph neural networks, we investigate the representation power of Graph Convolutional Networks (GCN) through the looking glass of graph moments, a key property of graph topology encoding path of various…

In drug discovery, knowledge of the graph structure of chemical compounds is essential. Many thousands of scientific articles in chemistry and pharmaceutical sciences have investigated chemical compounds, but in cases the details of the…

Clustering is a fundamental task in data analysis. Recently, deep clustering, which derives inspiration primarily from deep learning approaches, achieves state-of-the-art performance and has attracted considerable attention. Current deep…

Structural damage detection has become an interdisciplinary area of interest for various engineering fields, while the available damage detection methods are being in the process of adapting machine learning concepts. Most machine learning…

The prediction of physicochemical properties from molecular structures is a crucial task for artificial intelligence aided molecular design. A growing number of Graph Neural Networks (GNNs) have been proposed to address this challenge.…

Although deep neural networks generally have fixed network structures, the concept of dynamic mechanism has drawn more and more attention in recent years. Attention mechanisms compute input-dependent dynamic attention weights for…

With the increased penetration of wind energy into the power grid, it has become increasingly important to be able to predict the expected power production for larger wind farms. Deep learning (DL) models can learn complex patterns in the…

Graph neural networks (GNNs) have demonstrated promising performance across various chemistry-related tasks. However, conventional graphs only model the pairwise connectivity in molecules, failing to adequately represent higher-order…

Probabilistic generative deep learning for molecular design involves the discovery and design of new molecules and analysis of their structure, properties and activities by probabilistic generative models using the deep learning approach.…

This paper presents new designs of graph convolutional neural networks (GCNs) on 3D meshes for 3D object segmentation and classification. We use the faces of the mesh as basic processing units and represent a 3D mesh as a graph where each…

The process of design and discovery of new materials can be significantly expedited and simplified if we can learn effectively from available data. Deep learning (DL) approaches have recently received a lot of interest for their ability to…