相关论文: Formulation Graphs for Mapping Structure-Compositi…

This paper introduces a novel two-stream deep model based on graph convolutional network (GCN) architecture and feed-forward neural networks (FFNN) for learning the solution of nonlinear partial differential equations (PDEs). The model aims…

Various machine learning models have been used to predict the properties of polycrystalline materials, but none of them directly consider the physical interactions among neighboring grains despite such microscopic interactions critically…

Recent advances in artificial intelligence have propelled the development of innovative computational materials modeling and design techniques. Generative deep learning models have been used for molecular representation, discovery, and…

Accurate monitoring of lithium-ion battery (LIB) degradation is essential, yet it remains challenging due to the complex, nonlinear, and time-varying nature of electrochemical aging processes. Conventional equivalent circuit models (ECMs)…

Geometric deep learning has demonstrated a great potential in non-Euclidean data analysis. The incorporation of geometric insights into learning architecture is vital to its success. Here we propose a curvature-enhanced graph convolutional…

Understanding and predicting interface diffusion phenomena in materials is crucial for various industrial applications, including semiconductor manufacturing, battery technology, and catalysis. In this study, we propose a novel approach…

Images or videos always contain multiple objects or actions. Multi-label recognition has been witnessed to achieve pretty performance attribute to the rapid development of deep learning technologies. Recently, graph convolution network…

Graph representation learning resurges as a trending research subject owing to the widespread use of deep learning for Euclidean data, which inspire various creative designs of neural networks in the non-Euclidean domain, particularly…

We developed a convolutional neural network (CNN) model capable of predicting the performance of various ion-doped NASICON compounds by leveraging extensive datasets from prior experimental investigation.The model demonstrated high accuracy…

Glasses offer a broad range of tunable thermophysical properties that are linked to their compositions. However, it is challenging to establish a universal composition-property relation of glasses due to their enormous composition and…

We consider the problem of learning latent features (aka embedding) for users and items in a recommendation setting. Given only a user-item interaction graph, the goal is to recommend items for each user. Traditional approaches employ…

Historically, materials informatics has relied on human-designed descriptors of materials structures. In recent years, graph neural networks (GNNs) have been proposed for learning representations of crystal structures from data end-to-end…

Graph neural networks (GNNs) are powerful tools on graph data. However, their predictions are mis-calibrated and lack interpretability, limiting their adoption in critical applications. To address this issue, we propose a new…

Collaborative filtering (CF) is widely searched in recommendation with various types of solutions. Recent success of Graph Convolution Networks (GCN) in CF demonstrates the effectiveness of modeling high-order relationships through graphs,…

Learning graph convolutional networks (GCNs) is an emerging field which aims at generalizing convolutional operations to arbitrary non-regular domains. In particular, GCNs operating on spatial domains show superior performances compared to…

In this paper, we propose a novel Deep Micro-Dictionary Learning and Coding Network (DDLCN). DDLCN has most of the standard deep learning layers (pooling, fully, connected, input/output, etc.) but the main difference is that the fundamental…

Proteins play a vital role in biological processes and are indispensable for living organisms. Accurate representation of proteins is crucial, especially in drug development. Recently, there has been a notable increase in interest in…

Data-driven methods have gained extensive attention in estimating the state of health (SOH) of lithium-ion batteries. Accurate SOH estimation requires degradation-relevant features and alignment of statistical distributions between training…

In representation learning on the graph-structured data, under heterophily (or low homophily), many popular GNNs may fail to capture long-range dependencies, which leads to their performance degradation. To solve the above-mentioned issue,…

Protein dynamics play a crucial role in many biological processes and drug interactions. However, measuring, and simulating protein dynamics is challenging and time-consuming. While machine learning holds promise in deciphering the…