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Prediction of molecular properties, including physico-chemical properties, is a challenging task in chemistry. Herein we present a new state-of-the-art multitask prediction method based on existing graph neural network models. We have used…

Machine Learning · Computer Science 2019-10-31 Fabio Capela , Vincent Nouchi , Ruud Van Deursen , Igor V. Tetko , Guillaume Godin

Graph-based semi-supervised learning usually involves two separate stages, constructing an affinity graph and then propagating labels for transductive inference on the graph. It is suboptimal to solve them independently, as the correlation…

Computer Vision and Pattern Recognition · Computer Science 2019-02-19 Qilin Li , Senjian An , Ling Li , Wanquan Liu

Multitask learning (MTL) aims to learn multiple tasks simultaneously through the interdependence between different tasks. The way to measure the relatedness between tasks is always a popular issue. There are mainly two ways to measure…

Machine Learning · Computer Science 2019-04-04 Ya Li , Xinmei Tian , Tongliang Liu , Dacheng Tao

Graph Neural Networks (GNNs) have attracted increasing attention in recent years and have achieved excellent performance in semi-supervised node classification tasks. The success of most GNNs relies on one fundamental assumption, i.e., the…

Machine Learning · Computer Science 2024-12-03 Junchao Lin , Yuan Wan , Jingwen Xu , Xingchen Qi

Graph Neural Networks (GNNs) are versatile, powerful machine learning methods that enable graph structure and feature representation learning, and have applications across many domains. For applications critically requiring interpretation,…

Machine Learning · Computer Science 2020-07-02 Chris Lin , Gerald J. Sun , Krishna C. Bulusu , Jonathan R. Dry , Marylens Hernandez

We present a framework to define a large class of neural networks for which, by construction, training by gradient flow provably reaches arbitrarily low loss when the number of parameters grows. Distinct from the fixed-space global…

Optimization and Control · Mathematics 2025-01-13 David A. R. Robin , Kevin Scaman , Marc Lelarge

Time series forecasting is an extensively studied subject in statistics, economics, and computer science. Exploration of the correlation and causation among the variables in a multivariate time series shows promise in enhancing the…

Machine Learning · Computer Science 2021-04-22 Chao Shang , Jie Chen , Jinbo Bi

The human ability to synchronize the feedback from all their senses inspired recent works in multi-task and multi-modal learning. While these works rely on expensive supervision, our multi-task graph requires only pseudo-labels from expert…

Machine Learning · Computer Science 2021-11-05 Emanuela Haller , Elena Burceanu , Marius Leordeanu

Label propagation is a powerful and flexible semi-supervised learning technique on graphs. Neural networks, on the other hand, have proven track records in many supervised learning tasks. In this work, we propose a training framework with a…

Machine Learning · Computer Science 2017-03-16 Thang D. Bui , Sujith Ravi , Vivek Ramavajjala

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,…

Machine Learning · Computer Science 2023-06-21 Wentao Zhao , Qitian Wu , Chenxiao Yang , Junchi Yan

As a fundamental problem in pattern recognition, graph matching has applications in a variety of fields, from computer vision to computational biology. In graph matching, patterns are modeled as graphs and pattern recognition amounts to…

Computer Vision and Pattern Recognition · Computer Science 2008-06-19 Tiberio S. Caetano , Julian J. McAuley , Li Cheng , Quoc V. Le , Alex J. Smola

This work presents a novel approach to tabular data prediction leveraging graph structure learning and graph neural networks. Despite the prevalence of tabular data in real-world applications, traditional deep learning methods often…

Machine Learning · Computer Science 2023-05-26 Jay Chiehen Liao , Cheng-Te Li

Machine learning on graphs is an important and ubiquitous task with applications ranging from drug design to friendship recommendation in social networks. The primary challenge in this domain is finding a way to represent, or encode, graph…

Social and Information Networks · Computer Science 2018-04-11 William L. Hamilton , Rex Ying , Jure Leskovec

Existing multi-relational graph neural networks use one of two strategies for identifying informative relations: either they reduce this problem to low-level weight learning, or they rely on handcrafted chains of relational dependencies,…

Machine Learning · Computer Science 2023-11-21 Francesco Ferrini , Antonio Longa , Andrea Passerini , Manfred Jaeger

Multitask learning algorithms are typically designed assuming some fixed, a priori known latent structure shared by all the tasks. However, it is usually unclear what type of latent task structure is the most appropriate for a given…

Machine Learning · Computer Science 2012-07-03 Alexandre Passos , Piyush Rai , Jacques Wainer , Hal Daume

Graph learning problems are typically approached by focusing on learning the topology of a single graph when signals from all nodes are available. However, many contemporary setups involve multiple related networks and, moreover, it is…

Signal Processing · Electrical Eng. & Systems 2022-12-06 Samuel Rey , Madeline Navarro , Andrei Buciulea , Santiago Segarra , Antonio G. Marques

Graph signals offer a very generic and natural representation for data that lives on networks or irregular structures. The actual data structure is however often unknown a priori but can sometimes be estimated from the knowledge of the…

Machine Learning · Computer Science 2017-07-19 Hermina Petric Maretic , Dorina Thanou , Pascal Frossard

This paper addresses the limitations of multi-node perception and delayed scheduling response in distributed systems by proposing a GNN-based multi-node collaborative perception mechanism. The system is modeled as a graph structure.…

Machine Learning · Computer Science 2025-05-23 Wenxuan Zhu , Qiyuan Wu , Tengda Tang , Renzi Meng , Sheng Chai , Xuehui Quan

Computational efficiency is a major bottleneck in using classic graph-based approaches for semi-supervised learning on datasets with a large number of unlabeled examples. Known techniques to improve efficiency typically involve an…

Machine Learning · Computer Science 2023-06-13 Dravyansh Sharma , Maxwell Jones

Machine learning on graph structured data has attracted much research interest due to its ubiquity in real world data. However, how to efficiently represent graph data in a general way is still an open problem. Traditional methods use…

Machine Learning · Computer Science 2019-11-14 Jiaqi Ma , Qiaozhu Mei
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