相关论文: Generalization of Geometric Graph Neural Networks …

Graph neural networks (GNNs) have been widely used in graph-related contexts. It is known that the separation power of GNNs is equivalent to that of the Weisfeiler-Lehman (WL) test; hence, GNNs are imperfect at identifying all…

Recent advances in molecular representation learning have produced highly effective encodings of molecules for numerous cheminformatics and bioinformatics tasks. However, extracting general chemical insight while balancing predictive…

Graph Neural Networks (GNNs) are a broad class of connectionist models for graph processing. Recent studies have shown that GNNs can approximate any function on graphs, modulo the equivalence relation on graphs defined by the…

Graph neural network interatomic potentials (GNN-IPs) are gaining significant attention due to their capability of learning from large datasets. Specifically, universal interatomic potentials based on GNN, usually trained with crystalline…

Temporal Graph Learning (TGL) has become a prevalent technique across diverse real-world applications, especially in domains where data can be represented as a graph and evolves over time. Although TGL has recently seen notable progress in…

Constructing transferable descriptors for conformation representation of molecular and biological systems finds numerous applications in drug discovery, learning-based molecular dynamics, and protein mechanism analysis. Geometric graph…

Theoretical studies on the representation power of GNNs have been centered around understanding the equivalence of GNNs, using WL-Tests for detecting graph isomorphism. In this paper, we argue that such equivalence ignores the accompanying…

Graph structure learning is a well-established problem that aims at optimizing graph structures adaptive to specific graph datasets to help message passing neural networks (i.e., GNNs) to yield effective and robust node embeddings. However,…

Graph Neural Networks (GNNs) are an emerging research field. This specialized Deep Neural Network (DNN) architecture is capable of processing graph structured data and bridges the gap between graph processing and Deep Learning (DL). As…

In this paper, from a theoretical perspective, we study how powerful graph neural networks (GNNs) can be for learning approximation algorithms for combinatorial problems. To this end, we first establish a new class of GNNs that can solve a…

Classical graph algorithms work well for combinatorial problems that can be thoroughly formalized and abstracted. Once the algorithm is derived, it generalizes to instances of any size. However, developing an algorithm that handles complex…

The growing complexity of wireless systems has accelerated the move from traditional methods to learning-based solutions. Graph Neural Networks (GNNs) are especially well-suited here, since wireless networks can be naturally represented as…

Graph Neural Networks (GNNs) have been extensively used in various real-world applications. However, the predictive uncertainty of GNNs stemming from diverse sources such as inherent randomness in data and model training errors can lead to…

Graph neural networks (GNNs) have become the standard tool for encoding data and their complex relationships into continuous representations, improving prediction accuracy in several machine learning tasks like node classification and link…

Exploring the complex structure of the human brain is crucial for understanding its functionality and diagnosing brain disorders. Thanks to advancements in neuroimaging technology, a novel approach has emerged that involves modeling the…

The recent introduction of Graph Neural Networks (GNNs) and their growing popularity in the past few years has enabled the application of deep learning algorithms to non-Euclidean, graph-structured data. GNNs have achieved state-of-the-art…

Graph neural networks (GNNs) have achieved great success in many graph learning tasks. The main aspect powering existing GNNs is the multi-layer network architecture to learn the nonlinear graph representations for the specific learning…

Graph Neural Networks (GNNs) have achieved remarkable success across diverse tasks on graph-structured data, primarily through the use of learned weights in message passing layers. In this paper, we demonstrate that random weights can be…

Graph neural networks (GNNs) have been widely used to predict properties and heuristics of mixed-integer linear programs (MILPs) and hence accelerate MILP solvers. This paper investigates the capacity of GNNs to represent strong branching…

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…