相关论文: Assessing and Enhancing Graph Neural Networks for …

Graph Neural Networks (GNNs) are widely applied to graph learning problems such as node classification. When scaling up the underlying graphs of GNNs to a larger size, we are forced to either train on the complete graph and keep the full…

The search for new high-performance organic semiconducting molecules is challenging due to the vastness of the chemical space, machine learning methods, particularly deep learning models like graph neural networks (GNNs), have shown…

We present a novel neural architecture to solve graph optimization problems where the solution consists of arbitrary node labels, allowing us to solve hard problems like graph coloring. We train our model using reinforcement learning,…

Graph neural networks (GNNs) are the predominant approach for graph-based machine learning. While neural networks have shown great performance at learning useful representations, they are often criticized for their limited high-level…

The Maximum Cut (Max-Cut) problem could be naturally expressed either in a Quadratic Unconstrained Binary Optimization (QUBO) formulation, or as an Ising model. It has long been known that the Maximum Independent Set (MIS) problem could…

Combinatorial optimization problems (COPs) on the graph with real-life applications are canonical challenges in Computer Science. The difficulty of finding quality labels for problem instances holds back leveraging supervised learning…

There have been increasing challenges to solve combinatorial optimization problems by machine learning. Khalil et al. proposed an end-to-end reinforcement learning framework, S2V-DQN, which automatically learns graph embeddings to construct…

In recent years, Graph Neural Networks (GNNs) have made significant advancements, particularly in tasks such as node classification, link prediction, and graph representation. However, challenges arise from biases that can be hidden not…

Combinatorial optimization (CO) is the fundamental problem at the intersection of computer science, applied mathematics, etc. The inherent hardness in CO problems brings up challenge for solving CO exactly, making deep-neural-network-based…

Graph neural networks (GNNs) are widely used for learning node embeddings in graphs, typically adopting a message-passing scheme. This approach, however, leads to the neighbor explosion problem, with exponentially growing computational and…

How to obtain informative representations of molecules is a crucial prerequisite in AI-driven drug design and discovery. Recent researches abstract molecules as graphs and employ Graph Neural Networks (GNNs) for molecular representation…

Recently, there has been much work on the design of general heuristics for graph-based, combinatorial optimization problems via the incorporation of Graph Neural Networks (GNNs) to learn distribution-specific solution structures.However,…

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…

Graph Neural Networks (GNNs) have deeply modified the landscape of numerical simulations by demonstrating strong capabilities in approximating solutions of physical systems. However, their ability to extrapolate beyond their training domain…

Maximal independent set (MIS), maximal matching (MM), and $(\Delta+1)$-coloring in graphs of maximum degree $\Delta$ are among the most prominent algorithmic graph theory problems. They are all solvable by a simple linear-time greedy…

Scalability of Graph Neural Networks (GNNs) remains a significant challenge. To tackle this, methods like coarsening, condensation, and computation trees are used to train on a smaller graph, resulting in faster computation. Nonetheless,…

The design and optimization of Printed Circuit Board (PCB) schematics is crucial for the development of high-quality electronic devices. Thereby, an important task is to optimize drafts by adding components that improve the robustness and…

For any $\varepsilon > 0$, we give a polynomial-time $n^\varepsilon$-approximation algorithm for Max Independent Set in graphs of bounded twin-width given with an $O(1)$-sequence. This result is derived from the following time-approximation…

Graph Neural Networks (GNNs) became useful for learning on non-Euclidean data. However, their best performance depends on choosing the right model architecture and the training objective, also called the loss function. Researchers have…

Quantum Graph Neural Networks (QGNNs) represent a novel fusion of quantum computing and Graph Neural Networks (GNNs), aimed at overcoming the computational and scalability challenges inherent in classical GNNs that are powerful tools for…