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Most Graph Neural Networks (GNNs) cannot distinguish some graphs or indeed some pairs of nodes within a graph. This makes it impossible to solve certain classification tasks. However, adding additional node features to these models can…

Graph neural networks (GNNs) have emerged as one of the most effective ML techniques for drug effect prediction from drug molecular graphs. Despite having immense potential, GNN models lack performance when using datasets that contain…

Reinforcement learning is well known for its ability to model sequential tasks and learn latent data patterns adaptively. Deep learning models have been widely explored and adopted in regression and classification tasks. However, deep…

Modern microelectronic devices are composed of interfaces between a large number of materials, many of which are in amorphous or polycrystalline phases. Modeling such non-crystalline materials using first-principles methods such as density…

Graph Neural Networks (GNN) have recently gained popularity in the forecasting domain due to their ability to model complex spatial and temporal patterns in tasks such as traffic forecasting and region-based demand forecasting. Most of…

Deep learning has consistently defied state-of-the-art techniques in many fields over the last decade. However, we are just beginning to understand the capabilities of neural learning in symbolic domains. Deep learning architectures that…

Graph Neural Networks (GNNs) are deep-learning architectures designed for graph-type data, where understanding relationships among individual observations is crucial. However, achieving promising GNN performance, especially on unseen data,…

Graph Neural Networks (GNNs) have gained popularity in healthcare and other domains due to their ability to process multi-modal and multi-relational graphs. However, efficient training of GNNs remains challenging, with several open research…

Graphs are a powerful data structure to represent relational data and are widely used to describe complex real-world data structures. Probabilistic Graphical Models (PGMs) have been well-developed in the past years to mathematically model…

Graph-based representations for samples of computational mechanics-related datasets can prove instrumental when dealing with problems like irregular domains or molecular structures of materials, etc. To effectively analyze and process such…

Graph neural networks (GNNs) are powerful graph-based deep-learning models that have gained significant attention and demonstrated remarkable performance in various domains, including natural language processing, drug discovery, and…

Detecting and quantifying products of cellular metabolism using Mass Spectrometry (MS) has already shown great promise in many biological and biomedical applications. The biggest challenge in metabolomics is annotation, where measured…

In recent years, graph neural networks (GNNs) have shown tremendous promise in solving problems in high energy physics, materials science, and fluid dynamics. In this work, we introduce a new application for GNNs in the physical sciences:…

The prediction of configurational disorder properties, such as configurational entropy and order-disorder phase transition temperature, of compound materials relies on efficient and accurate evaluations of configurational energies. Previous…

Graph Neural Networks (GNNs) are popular for graph machine learning and have shown great results on wide node classification tasks. Yet, they are less popular for practical deployments in the industry owing to their scalability challenges…

Graph Neural Networks (GNN) have shown remarkable performance in different tasks. However, there are a few studies about GNN on recommender systems. GCN as a type of GNNs can extract high-quality embeddings for different entities in a…

The success of Graph Neural Networks (GNN) in learning on non-Euclidean data arouses many subtopics, such as Label-inputted GNN (LGNN) and Implicit GNN (IGNN). LGNN, explicitly inputting supervising information (a.k.a. labels) in GNN,…

Demand forecasting is a prominent business use case that allows retailers to optimize inventory planning, logistics, and core business decisions. One of the key challenges in demand forecasting is accounting for relationships and…

Instability of trained models, i.e., the dependence of individual node predictions on random factors, can affect reproducibility, reliability, and trust in machine learning systems. In this paper, we systematically assess the prediction…

Recently, graph neural networks (GNNs) have proved to be suitable in tasks on unstructured data. Particularly in tasks as community detection, node classification, and link prediction. However, most GNN models still operate with static…