相关论文: Developing an improved Crystal Graph Convolutional…

Accurate description of crystal structures is a prerequisite for predicting the physicochemical properties of materials. However, conventional X-ray diffraction (XRD) characterization often encounters intrinsic bottlenecks when applied to…

Virtual screening plays a critical role in modern drug discovery by enabling the identification of promising candidate molecules for experimental validation. Traditional machine learning methods such, as Support Vector Machines (SVM) and…

Learning to reason about relations and dynamics over multiple interacting objects is a challenging topic in machine learning. The challenges mainly stem from that the interacting systems are exponentially-compositional, symmetrical, and…

In this paper, we presented a novel convolutional neural network framework for graph modeling, with the introduction of two new modules specially designed for graph-structured data: the $k$-th order convolution operator and the adaptive…

This paper proposes a Fast Graph Convolutional Neural Network (FGRNN) architecture to predict sequences with an underlying graph structure. The proposed architecture addresses the limitations of the standard recurrent neural network (RNN),…

We introduce the Computational 2D Materials Database (C2DB), which organises a variety of structural, thermodynamic, elastic, electronic, magnetic, and optical properties of around 1500 two-dimensional materials distributed over more than…

Click-Through Rate prediction is an important task in recommender systems, which aims to estimate the probability of a user to click on a given item. Recently, many deep models have been proposed to learn low-order and high-order feature…

Surfactants are of high importance in different industrial sectors such as cosmetics, detergents, oil recovery and drug delivery systems. Therefore, many quantitative structure-property relationship (QSPR) models have been developed for…

Recent advances in event camera research emphasize processing data in its original sparse form, which allows the use of its unique features such as high temporal resolution, high dynamic range, low latency, and resistance to image blur. One…

We have developed an image-based convolutional neural network (CNN) that is applicable for quantitative time-resolved measurements of the fragmentation behavior of opaque brittle materials using ultra-high speed optical imaging. This model…

Prediction of the stable crystal structure for multinary (ternary or higher) compounds with unexplored compositions demands fast and accurate evaluation of free energies in exploring the vast configurational space. The machine-learning…

To improve the efficiency and reduce the labour cost of the renovation process, this study presents a lightweight Convolutional Neural Network (CNN)-based architecture to extract crack-like features, such as cracks and joints. Moreover,…

Efficient, reliable and easy-to-use structure recognition of atomic environments is essential for the analysis of atomic scale computer simulations. In this work, we train two neuronal network (NN) architectures, namely PointNet and dynamic…

Data-centric methods have shown great potential in understanding and predicting spatiotemporal dynamics, enabling better design and control of the object system. However, deep learning models often lack interpretability, fail to obey…

Graph processes model a number of important problems such as identifying the epicenter of an earthquake or predicting weather. In this paper, we propose a Graph Convolutional Recurrent Neural Network (GCRNN) architecture specifically…

Graph Neural Networks (GNNs) are key tools for graph representation learning, demonstrating strong results across diverse prediction tasks. In this paper, we present Convexified Message-Passing Graph Neural Networks (CGNNs), a novel and…

Many large-scale applications can be elegantly represented using graph structures. Their scalability, however, is often limited by the domain knowledge required to apply them. To address this problem, we propose a novel Causal Temporal…

Machine learning has become a crucial tool for predicting the properties of crystalline materials. However, existing methods primarily represent material information by constructing multi-edge graphs of crystal structures, often overlooking…

Spectral graph convolutional neural networks (GCNNs) have been producing encouraging results in graph classification tasks. However, most spectral GCNNs utilize fixed graphs when aggregating node features, while omitting edge feature…

Structure is the most basic and important property of crystalline solids; it determines directly or indirectly most materials characteristics. However, predicting crystal structure of solids remains a formidable and not fully solved…