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Recently, neural heuristics based on deep reinforcement learning have exhibited promise in solving multi-objective combinatorial optimization problems (MOCOPs). However, they are still struggling to achieve high learning efficiency and…

Machine Learning · Computer Science 2023-10-25 Jinbiao Chen , Jiahai Wang , Zizhen Zhang , Zhiguang Cao , Te Ye , Siyuan Chen

Graphs are a natural representation for systems based on relations between connected entities. Combinatorial optimization problems, which arise when considering an objective function related to a process of interest on discrete structures,…

Machine Learning · Computer Science 2024-08-21 Victor-Alexandru Darvariu , Stephen Hailes , Mirco Musolesi

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…

Machine Learning · Computer Science 2026-01-27 Saar Cohen , Noa Agmon , Uri Shaham

Despite the stride made by machine learning (ML) based performance modeling, two major concerns that may impede production-ready ML applications in EDA are stringent accuracy requirements and generalization capability. To this end, we…

Machine Learning · Computer Science 2022-10-21 Nan Wu , Jiwon Lee , Yuan Xie , Cong Hao

Graph Neural Networks (GNNs) have greatly advanced the semi-supervised node classification task on graphs. The majority of existing GNNs are trained in an end-to-end manner that can be viewed as tackling a bi-level optimization problem.…

Machine Learning · Computer Science 2023-07-20 Haoyu Han , Xiaorui Liu , Haitao Mao , MohamadAli Torkamani , Feng Shi , Victor Lee , Jiliang Tang

Rationalizing which parts of a molecule drive the predictions of a molecular graph convolutional neural network (GCNN) can be difficult. To help, we propose two simple regularization techniques to apply during the training of GCNNs: Batch…

Machine Learning · Statistics 2021-09-09 Ryan Henderson , Djork-Arné Clevert , Floriane Montanari

Graph Neural Networks (GNNs) have become increasingly important due to their representational power and state-of-the-art predictive performance on many fundamental learning tasks. Despite this success, GNNs suffer from fairness issues that…

Machine Learning · Computer Science 2023-07-11 April Chen , Ryan A. Rossi , Namyong Park , Puja Trivedi , Yu Wang , Tong Yu , Sungchul Kim , Franck Dernoncourt , Nesreen K. Ahmed

Machine Learning-based heuristics have recently shown impressive performance in solving a variety of hard combinatorial optimization problems (COPs). However, they generally rely on a separate neural model, specialized and trained for each…

Machine Learning · Computer Science 2025-02-26 Darko Drakulic , Sofia Michel , Jean-Marc Andreoli

Graph neural networks (GNNs) are a type of neural network capable of learning on graph-structured data. However, training GNNs on large-scale graphs is challenging due to iterative aggregations of high-dimensional features from neighboring…

Machine Learning · Computer Science 2024-09-18 Nikolai Merkel , Pierre Toussing , Ruben Mayer , Hans-Arno Jacobsen

Existing approaches to solving combinatorial optimization problems on graphs suffer from the need to engineer each problem algorithmically, with practical problems recurring in many instances. The practical side of theoretical computer…

Machine Learning · Computer Science 2020-07-15 Natalia Vesselinova , Rebecca Steinert , Daniel F. Perez-Ramirez , Magnus Boman

Graph neural networks (GNNs) have been proposed for a wide range of graph-related learning tasks. In particular, in recent years, an increasing number of GNN systems were applied to predict molecular properties. However, a direct impediment…

Biomolecules · Quantitative Biology 2021-04-23 Yingfang Yuan , Wenjun Wang , Wei Pang

Combinatorial Optimization (CO) problems over graphs appear routinely in many applications such as in optimizing traffic, viral marketing in social networks, and matching for job allocation. Due to their combinatorial nature, these problems…

Machine Learning · Computer Science 2024-01-02 Hao Tian , Sourav Medya , Wei Ye

Graph neural networks (GNNs) have demonstrated remarkable success in graph representation learning, and various sampling approaches have been proposed to scale GNNs to applications with large-scale graphs. A class of promising GNN training…

Machine Learning · Computer Science 2024-10-10 Rui Xue , Tong Zhao , Neil Shah , Xiaorui Liu

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…

Machine Learning · Computer Science 2025-06-18 Khushnood Abbas , Ruizhe Hou , Zhou Wengang , Dong Shi , Niu Ling , Satyaki Nan , Alireza Abbasi

Neural networks efficiently encode learned information within their parameters. Consequently, many tasks can be unified by treating neural networks themselves as input data. When doing so, recent studies demonstrated the importance of…

Machine Learning · Computer Science 2024-01-02 Derek Lim , Haggai Maron , Marc T. Law , Jonathan Lorraine , James Lucas

Graph Convolutional Neural Network (GCNN) is a popular class of deep learning (DL) models in material science to predict material properties from the graph representation of molecular structures. Training an accurate and comprehensive GCNN…

Machine Learning · Computer Science 2022-07-26 Jong Youl Choi , Pei Zhang , Kshitij Mehta , Andrew Blanchard , Massimiliano Lupo Pasini

Combinatorial optimization finds an optimal solution within a discrete set of variables and constraints. The field has seen tremendous progress both in research and industry. With the success of deep learning in the past decade, a recent…

Machine Learning · Computer Science 2023-11-27 Mehdi Seyfi , Amin Banitalebi-Dehkordi , Zirui Zhou , Yong Zhang

As an emerging artificial intelligence technology, graph neural networks (GNNs) have exhibited promising performance across a wide range of graph-related applications. However, information exchanges among neighbor nodes in GNN pose new…

Distributed, Parallel, and Cluster Computing · Computer Science 2024-05-10 Jun Li , Weiwei Zhang , Kang Wei , Guangji Chen , Long Shi , Wen Chen

Recently, deep neural networks have emerged as a solution to solve NP-hard wireless resource allocation problems in real-time. However, multi-layer perceptron (MLP) and convolutional neural network (CNN) structures, which are inherited from…

Networking and Internet Architecture · Computer Science 2023-06-02 Sharan Mourya , Pavan Reddy , SaiDhiraj Amuru , Kiran Kumar Kuchi

While Annealing Machines (AM) have shown increasing capabilities in solving complex combinatorial problems, positioning themselves as a more immediate alternative to the expected advances of future fully quantum solutions, there are still…

Artificial Intelligence · Computer Science 2025-01-13 Pablo Loyola , Kento Hasegawa , Andres Hoyos-Idobro , Kazuo Ono , Toyotaro Suzumura , Yu Hirate , Masanao Yamaoka