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In the field of deep learning, Graph Neural Networks (GNNs) and Graph Transformer models, with their outstanding performance and flexible architectural designs, have become leading technologies for processing structured data, especially…

Proteins perform much of the work in living organisms, and consequently the development of efficient computational methods for protein representation is essential for advancing large-scale biological research. Most current approaches…

Polynomial graph filters have been widely used as guiding principles in the design of Graph Neural Networks (GNNs). Recently, the adaptive learning of the polynomial graph filters has demonstrated promising performance for modeling graph…

Many machine learning techniques have been proposed in the last few years to process data represented in graph-structured form. Graphs can be used to model several scenarios, from molecules and materials to RNA secondary structures. Several…

In colored graphs, node classes are often associated with either their neighbors class or with information not incorporated in the graph associated with each node. We here propose that node classes are also associated with topological…

Graph Neural Networks (GNNs) have shown remarkable success across various scientific fields, yet their adoption in critical decision-making is often hindered by a lack of interpretability. Recently, intrinsically interpretable GNNs have…

Graph neural networks (GNNs) are composed of layers consisting of graph convolutions and pointwise nonlinearities. Due to their invariance and stability properties, GNNs are provably successful at learning representations from data…

Control structure design is an important but tedious step in P&ID development. Generative artificial intelligence (AI) promises to reduce P&ID development time by supporting engineers. Previous research on generative AI in chemical process…

Deep convolutional neural network (CNN) training via iterative optimization has had incredible success in finding optimal parameters. However, modern CNN architectures often contain millions of parameters. Thus, any given model for a single…

In recent years, graph neural networks (GNNs) have been widely applied in tackling combinatorial optimization problems. However, existing methods still suffer from limited accuracy when addressing that on complex graphs and exhibit poor…

As graphs scale to billions of nodes and edges, graph Machine Learning workloads are constrained by the cost of multi-hop traversals over exponentially growing neighborhoods. While various system-level and algorithmic optimizations have…

In this work, we have proposed an approach for improving the GCN for predicting ratings in social networks. Our model is expanded from the standard model with several layers of transformer architecture. The main focus of the paper is on the…

Measuring similarity between complex objects is a fundamental task in many scientific fields. When objects are represented as graphs, graph similarity/distance measures offer a powerful framework for quantifying structural resemblance.…

Many applications of machine learning require a model to make accurate pre-dictions on test examples that are distributionally different from training ones, while task-specific labels are scarce during training. An effective approach to…

The integration of multi-omic data is pivotal for understanding complex diseases, but its high dimensionality and noise present significant challenges. Graph Neural Networks (GNNs) offer a robust framework for analyzing large-scale…

Graphs are ubiquitous structures found in numerous real-world applications, such as drug discovery, recommender systems, and social network analysis. To model graph-structured data, graph neural networks (GNNs) have become a popular tool.…

Graph neural networks (GNNs) have been investigated for potential applicability in multiple fields that employ graph data. However, there are no standard training settings to ensure fair comparisons among new methods, including different…

Graph Neural Networks (GNNs), despite achieving remarkable performance across different tasks, are theoretically bounded by the 1-Weisfeiler-Lehman test, resulting in limitations in terms of graph expressivity. Even though prior works on…

Graph neural networks (GNNs) achieve strong performance on graph learning tasks, but training on large-scale networks remains computationally challenging. Transferability results show that GNNs with fixed weights can generalize from smaller…

Graph foundation models represent a transformative paradigm for learning transferable representations across diverse graph domains. Recent methods leverage large language models to unify graph and text modalities into a shared…