scholarly journals Machine Learning Meets the Semantic Web

2021 ◽  
Vol 3 (1) ◽  
Author(s):  
Konstantinos Ilias Kotis ◽  
Konstantina Zachila ◽  
Evaggelos Paparidis
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Semantic Web ◽  
Graph Representation ◽  
Order Relations ◽  
Knowledge Graphs ◽  
Graph Neural Networks ◽  
Different Levels ◽  
Remarkable Progress ◽  
Open Issues

Remarkable progress in research has shown the efficiency of Knowledge Graphs (KGs) in extracting valuable external knowledge in various domains. A Knowledge Graph (KG) can illustrate high-order relations that connect two objects with one or multiple related attributes. The emerging Graph Neural Networks (GNN) can extract both object characteristics and relations from KGs. This paper presents how Machine Learning (ML) meets the Semantic Web and how KGs are related to Neural Networks and Deep Learning. The paper also highlights important aspects of this area of research, discussing open issues such as the bias hidden in KGs at different levels of graph representation.

Graph Neural Networks for Prediction of Fuel Ignition Quality

2020 ◽  
Author(s):  
Artur Schweidtmann ◽  
Jan Rittig ◽  
Andrea König ◽  
Martin Grohe ◽  
Alexander Mitsos ◽  
...  
Keyword(s):  
Neural Networks ◽  
Octane Number ◽  
Molecular Graph ◽  
Chemical Properties ◽  
Graph Representation ◽  
Structure Property ◽  
Oxygenated Hydrocarbons ◽  
Physico Chemical ◽  
Ignition Quality ◽  
Graph Neural Networks

<div>Prediction of combustion-related properties of (oxygenated) hydrocarbons is an important and challenging task for which quantitative structure-property relationship (QSPR) models are frequently employed. Recently, a machine learning method, graph neural networks (GNNs), has shown promising results for the prediction of structure-property relationships. GNNs utilize a graph representation of molecules, where atoms correspond to nodes and bonds to edges containing information about the molecular structure. More specifically, GNNs learn physico-chemical properties as a function of the molecular graph in a supervised learning setup using a backpropagation algorithm. This end-to-end learning approach eliminates the need for selection of molecular descriptors or structural groups, as it learns optimal fingerprints through graph convolutions and maps the fingerprints to the physico-chemical properties by deep learning. We develop GNN models for predicting three fuel ignition quality indicators, i.e., the derived cetane number (DCN), the research octane number (RON), and the motor octane number (MON), of oxygenated and non-oxygenated hydrocarbons. In light of limited experimental data in the order of hundreds, we propose a combination of multi-task learning, transfer learning, and ensemble learning. The results show competitive performance of the proposed GNN approach compared to state-of-the-art QSPR models making it a promising field for future research. The prediction tool is available via a web front-end at www.avt.rwth-aachen.de/gnn.</div>

scholarly journals Benchmarking Graph Neural Networks for Materials Chemistry

2021 ◽  
Author(s):  
Victor Fung ◽  
Jiaxin Zhang ◽  
Eric Juarez ◽  
Bobby Sumpter
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Materials Chemistry ◽  
Learning Models ◽  
High Data ◽  
Hyperparameter Selection ◽  
Computational Materials ◽  
Conventional Models ◽  
Graph Neural Networks ◽  
Machine Learning Models

Graph neural networks (GNNs) have received intense interest as a rapidly expanding class of machine learning models remarkably well-suited for materials applications. To date, a number of successful GNNs have been proposed and demonstrated for systems ranging from crystal stability to electronic property prediction and to surface chemistry and heterogeneous catalysis. However, a consistent benchmark of these models remains lacking, hindering the development and consistent evaluation of new models in the materials field. Here, we present a workflow and testing platform, MatDeepLearn, for quickly and reproducibly assessing and comparing GNNs and other machine learning models. We use this platform to optimize and evaluate a selection of top performing GNNs on several representative datasets in computational materials chemistry. From our investigations we note the importance of hyperparameter selection and find roughly similar performances for the top models once optimized. We identify several strengths in GNNs over conventional models in cases with compositionally diverse datasets and in its overall flexibility with respect to inputs, due to learned rather than defined representations. Meanwhile several weaknesses of GNNs are also observed including high data requirements, and suggestions for further improvement for applications in materials chemistry are proposed.

scholarly journals SeMi: A SEmantic Modeling machIne to build Knowledge Graphs with graph neural networks

SoftwareX ◽  
2020 ◽  
Vol 12 ◽  
pp. 100516
Author(s):  
Giuseppe Futia ◽  
Antonio Vetrò ◽  
Juan Carlos De Martin
Keyword(s):  
Neural Networks ◽  
Semantic Modeling ◽  
Knowledge Graphs ◽  
Graph Neural Networks

scholarly journals Pairwise Half-graph Discrimination: A Simple Graph-level Self-supervised Strategy for Pre-training Graph Neural Networks

2021 ◽  
Author(s):  
Pengyong Li ◽  
Jun Wang ◽  
Ziliang Li ◽  
Yixuan Qiao ◽  
Xianggen Liu ◽  
...  
Keyword(s):  
Neural Networks ◽  
Supervised Learning ◽  
Learning Strategy ◽  
Binary Classification ◽  
Representation Learning ◽  
Graph Representation ◽  
Superior Performance ◽  
Graph Classification ◽  
Training Strategy ◽  
Graph Neural Networks

Self-supervised learning has gradually emerged as a powerful technique for graph representation learning. However, transferable, generalizable, and robust representation learning on graph data still remains a challenge for pre-training graph neural networks. In this paper, we propose a simple and effective self-supervised pre-training strategy, named Pairwise Half-graph Discrimination (PHD), that explicitly pre-trains a graph neural network at graph-level. PHD is designed as a simple binary classification task to discriminate whether two half-graphs come from the same source. Experiments demonstrate that the PHD is an effective pre-training strategy that offers comparable or superior performance on 13 graph classification tasks compared with state-of-the-art strategies, and achieves notable improvements when combined with node-level strategies. Moreover, the visualization of learned representation revealed that PHD strategy indeed empowers the model to learn graph-level knowledge like the molecular scaffold. These results have established PHD as a powerful and effective self-supervised learning strategy in graph-level representation learning.

scholarly journals Generalizable Machine Learning in Neuroscience Using Graph Neural Networks

2021 ◽  
Vol 4 ◽  
Author(s):  
Paul Y. Wang ◽  
Sandalika Sapra ◽  
Vivek Kurien George ◽  
Gabriel A. Silva
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Deep Learning ◽  
Neural Systems ◽  
Graph Structure ◽  
Imaging Data ◽  
C Elegans ◽  
State Classification ◽  
Graph Neural Networks ◽  
Emergent Behaviors

Although a number of studies have explored deep learning in neuroscience, the application of these algorithms to neural systems on a microscopic scale, i.e. parameters relevant to lower scales of organization, remains relatively novel. Motivated by advances in whole-brain imaging, we examined the performance of deep learning models on microscopic neural dynamics and resulting emergent behaviors using calcium imaging data from the nematode C. elegans. As one of the only species for which neuron-level dynamics can be recorded, C. elegans serves as the ideal organism for designing and testing models bridging recent advances in deep learning and established concepts in neuroscience. We show that neural networks perform remarkably well on both neuron-level dynamics prediction and behavioral state classification. In addition, we compared the performance of structure agnostic neural networks and graph neural networks to investigate if graph structure can be exploited as a favourable inductive bias. To perform this experiment, we designed a graph neural network which explicitly infers relations between neurons from neural activity and leverages the inferred graph structure during computations. In our experiments, we found that graph neural networks generally outperformed structure agnostic models and excel in generalization on unseen organisms, implying a potential path to generalizable machine learning in neuroscience.

scholarly journals Heterogeneous Network Representation Learning

2020 ◽  
Author(s):  
Yuxiao Dong ◽  
Ziniu Hu ◽  
Kuansan Wang ◽  
Yizhou Sun ◽  
Jie Tang
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Heterogeneous Network ◽  
Representation Learning ◽  
Machine Learning Algorithms ◽  
Future Directions ◽  
Relational Properties ◽  
Open Research ◽  
Different Types ◽  
Graph Neural Networks

Representation learning has offered a revolutionary learning paradigm for various AI domains. In this survey, we examine and review the problem of representation learning with the focus on heterogeneous networks, which consists of different types of vertices and relations. The goal of this problem is to automatically project objects, most commonly, vertices, in an input heterogeneous network into a latent embedding space such that both the structural and relational properties of the network can be encoded and preserved. The embeddings (representations) can be then used as the features to machine learning algorithms for addressing corresponding network tasks. To learn expressive embeddings, current research developments can fall into two major categories: shallow embedding learning and graph neural networks. After a thorough review of the existing literature, we identify several critical challenges that remain unaddressed and discuss future directions. Finally, we build the Heterogeneous Graph Benchmark to facilitate open research for this rapidly-developing topic.

scholarly journals UniGNN: a Unified Framework for Graph and Hypergraph Neural Networks

2021 ◽  
Author(s):  
Jing Huang ◽  
Jie Yang
Keyword(s):  
Neural Networks ◽  
Message Passing ◽  
State Of The Art ◽  
Representation Learning ◽  
Graph Representation ◽  
Challenging Problem ◽  
Unified Framework ◽  
Real World Datasets ◽  
Graph Neural Networks ◽  
Research Domains

Hypergraph, an expressive structure with flexibility to model the higher-order correlations among entities, has recently attracted increasing attention from various research domains. Despite the success of Graph Neural Networks (GNNs) for graph representation learning, how to adapt the powerful GNN-variants directly into hypergraphs remains a challenging problem. In this paper, we propose UniGNN, a unified framework for interpreting the message passing process in graph and hypergraph neural networks, which can generalize general GNN models into hypergraphs. In this framework, meticulously-designed architectures aiming to deepen GNNs can also be incorporated into hypergraphs with the least effort. Extensive experiments have been conducted to demonstrate the effectiveness of UniGNN on multiple real-world datasets, which outperform the state-of-the-art approaches with a large margin. Especially for the DBLP dataset, we increase the accuracy from 77.4% to 88.8% in the semi-supervised hypernode classification task. We further prove that the proposed message-passing based UniGNN models are at most as powerful as the 1-dimensional Generalized Weisfeiler-Leman (1-GWL) algorithm in terms of distinguishing non-isomorphic hypergraphs. Our code is available at https://github.com/OneForward/UniGNN.

scholarly journals Combinatorial Optimization and Reasoning with Graph Neural Networks

2021 ◽  
Author(s):  
Quentin Cappart ◽  
Didier Chételat ◽  
Elias B. Khalil ◽  
Andrea Lodi ◽  
Christopher Morris ◽  
...  
Keyword(s):  
Machine Learning ◽  
Neural Networks ◽  
Combinatorial Optimization ◽  
Computer Science ◽  
Operations Research ◽  
Building Block ◽  
Related Data ◽  
Problem Instances ◽  
Graph Neural Networks

Combinatorial optimization is a well-established area in operations research and computer science. Until recently, its methods have mostly focused on solving problem instances in isolation, ignoring the fact that they often stem from related data distributions in practice. However, recent years have seen a surge of interest in using machine learning, especially graph neural networks, as a key building block for combinatorial tasks, either directly as solvers or by enhancing the former. This paper presents a conceptual review of recent key advancements in this emerging field, aiming at researchers in both optimization and machine learning.

Sign in / Sign up

Export Citation Format

Share Document