Learning from Substitutable and Complementary Relations for Graph-based Sequential Product Recommendation

2022 ◽  
Vol 40 (2) ◽  
pp. 1-28
Author(s):  
Wei Zhang ◽  
Zeyuan Chen ◽  
Hongyuan Zha ◽  
Jianyong Wang
Keyword(s):  
Neural Networks ◽  
Data Driven ◽  
Seamless Integration ◽  
Specific Product ◽  
Product Recommendation ◽  
Target User ◽  
Complementary Graph ◽  
Sequential Product ◽  
Graph Neural Networks ◽  
Public Datasets

Sequential product recommendation, aiming at predicting the products that a target user will interact with soon, has become a hotspot topic. Most of the sequential recommendation models focus on learning from users’ interacted product sequences in a purely data-driven manner. However, they largely overlook the knowledgeable substitutable and complementary relations between products. To address this issue, we propose a novel Substitutable and Complementary Graph-based Sequential Product Recommendation model, namely, SCG-SPRe. The innovations of SCG-SPRe lie in its two main modules: (1) The module of interactive graph neural networks jointly encodes the high-order product correlations in the substitutable graph and the complementary graph into two types of relation-specific product representations. (2) The module of kernel-enhanced transformer networks adaptively fuses multiple temporal kernels to characterize the unique temporal patterns between a candidate product to be recommended and any interacted product in a target behavior sequence. Thanks to the seamless integration of the two modules, SCG-SPRe obtains candidate-dependent user representations for different candidate products to compute the corresponding ranking scores. We conduct extensive experiments on three public datasets, demonstrating SCG-SPRe is superior to competitive sequential recommendation baselines and validating the benefits of explicitly modeling the product-product relations.

scholarly journals Inverse design of glass structure with deep graph neural networks

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Qi Wang ◽  
Longfei Zhang
Keyword(s):  
Neural Networks ◽  
Monte Carlo ◽  
Configuration Space ◽  
Glass Structure ◽  
Stable State ◽  
Specific Property ◽  
Inverse Design ◽  
Data Driven ◽  
Common Belief ◽  
Graph Neural Networks

AbstractDirectly manipulating the atomic structure to achieve a specific property is a long pursuit in the field of materials. However, hindered by the disordered, non-prototypical glass structure and the complex interplay between structure and property, such inverse design is dauntingly hard for glasses. Here, combining two cutting-edge techniques, graph neural networks and swap Monte Carlo, we develop a data-driven, property-oriented inverse design route that managed to improve the plastic resistance of Cu-Zr metallic glasses in a controllable way. Swap Monte Carlo, as a sampler, effectively explores the glass landscape, and graph neural networks, with high regression accuracy in predicting the plastic resistance, serves as a decider to guide the search in configuration space. Via an unconventional strengthening mechanism, a geometrically ultra-stable yet energetically meta-stable state is unraveled, contrary to the common belief that the higher the energy, the lower the plastic resistance. This demonstrates a vast configuration space that can be easily overlooked by conventional atomistic simulations. The data-driven techniques, structural search methods and optimization algorithms consolidate to form a toolbox, paving a new way to the design of glassy materials.

scholarly journals Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models

2021 ◽  
Vol 13 (1) ◽  
Author(s):  
Dejun Jiang ◽  
Zhenxing Wu ◽  
Chang-Yu Hsieh ◽  
Guangyong Chen ◽  
Ben Liao ◽  
...  
Keyword(s):  
Neural Networks ◽  
Computational Efficiency ◽  
Domain Knowledge ◽  
Prediction Models ◽  
Computational Cost ◽  
Large Dataset ◽  
Predictive Capacity ◽  
Classification Tasks ◽  
Graph Neural Networks ◽  
Public Datasets

AbstractGraph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown that GNN could yield more promising results than traditional descriptor-based methods. In this study, based on 11 public datasets covering various property endpoints, the predictive capacity and computational efficiency of the prediction models developed by eight machine learning (ML) algorithms, including four descriptor-based models (SVM, XGBoost, RF and DNN) and four graph-based models (GCN, GAT, MPNN and Attentive FP), were extensively tested and compared. The results demonstrate that on average the descriptor-based models outperform the graph-based models in terms of prediction accuracy and computational efficiency. SVM generally achieves the best predictions for the regression tasks. Both RF and XGBoost can achieve reliable predictions for the classification tasks, and some of the graph-based models, such as Attentive FP and GCN, can yield outstanding performance for a fraction of larger or multi-task datasets. In terms of computational cost, XGBoost and RF are the two most efficient algorithms and only need a few seconds to train a model even for a large dataset. The model interpretations by the SHAP method can effectively explore the established domain knowledge for the descriptor-based models. Finally, we explored use of these models for virtual screening (VS) towards HIV and demonstrated that different ML algorithms offer diverse VS profiles. All in all, we believe that the off-the-shelf descriptor-based models still can be directly employed to accurately predict various chemical endpoints with excellent computability and interpretability.

Data-Driven Time Series Forecasting for Social Studies Using Spatio-Temporal Graph Neural Networks

2021 ◽  
Author(s):  
Yi-Fan Li ◽  
Bo Dong ◽  
Latifur Khan ◽  
Bhavani Thuraisingham ◽  
Patrick T. Brandt ◽  
...  
Keyword(s):  
Neural Networks ◽  
Time Series ◽  
Social Studies ◽  
Time Series Forecasting ◽  
Data Driven ◽  
Temporal Graph ◽  
Spatio Temporal ◽  
Graph Neural Networks

scholarly journals Could Graph Neural Networks Learn Better Molecular Representation for Drug Discovery? A Comparison Study of Descriptor-based and Graph-based Models

2020 ◽  
Author(s):  
Dejun Jiang ◽  
Zhenxing Wu ◽  
Chang-Yu Hsieh ◽  
Guangyong Chen ◽  
Ben Liao ◽  
...  
Keyword(s):  
Neural Networks ◽  
Computational Efficiency ◽  
Domain Knowledge ◽  
Prediction Models ◽  
Computational Cost ◽  
Large Dataset ◽  
Predictive Capacity ◽  
Classification Tasks ◽  
Graph Neural Networks ◽  
Public Datasets

Abstract Graph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown that GNN could yield more promising results than traditional descriptor-based methods. In this study, based on 11 public datasets covering various property endpoints, the predictive capacity and computational efficiency of the prediction models developed by eight machine learning (ML) algorithms, including four descriptor-based models (SVM, XGBoost, RF and DNN) and four graph-based models (GCN, GAT, MPNN and Attentive FP), were extensively tested and compared. The results demonstrate that on average the descriptor-based models outperform the graph-based models in terms of prediction accuracy and computational efficiency. SVM generally achieves the best predictions for the regression tasks. Both RF and XGBoost can achieve reliable predictions for the classification tasks, and some of the graph-based models, such as Attentive FP and GCN, can yield outstanding performance for a fraction of larger or multi-task datasets. In terms of computational cost, XGBoost and RF are the two most efficient algorithms and only need a few seconds to train a model even for a large dataset. The model interpretations by the SHAP method can effectively explore the established domain knowledge for the descriptor-based models. Finally, we explored use of these models for virtual screening (VS) towards HIV and demonstrated that different ML algorithms offer diverse VS profiles. All in all, we believe that the off-the-shelf descriptor-based models still can be directly employed to accurately predict various chemical endpoints with excellent computability and interpretability.

Exploiting Group Information for Personalized Recommendation with Graph Neural Networks

2022 ◽  
Vol 40 (2) ◽  
pp. 1-23
Author(s):  
Zhiqiang Tian ◽  
Yezheng Liu ◽  
Jianshan Sun ◽  
Yuanchun Jiang ◽  
Mingyue Zhu
Keyword(s):  
Neural Networks ◽  
Online Social Networks ◽  
Historical Data ◽  
User Preferences ◽  
Discussion Groups ◽  
Personalized Recommendation ◽  
Target User ◽  
Group Information ◽  
Graph Neural Networks ◽  
The Relationship

Personalized recommendation has become more and more important for users to quickly find relevant items. The key issue of the recommender system is how to model user preferences. Previous work mostly employed user historical data to learn users’ preferences, but faced with the data sparsity problem. The prevalence of online social networks promotes increasing online discussion groups, and users in the same group often have similar interests and preferences. Therefore, it is necessary to integrate group information for personalized recommendation. The existing work on group-information-enhanced recommender systems mainly relies on the item information related to the group, which is not expressive enough to capture the complicated preference dependency relationships between group users and the target user. In this article, we solve the problem with the graph neural networks. Specifically, the relationship between users and items, the item preferences of groups, and the groups that users participate in are constructed as bipartite graphs, respectively, and the user preferences for items are learned end to end through the graph neural network. The experimental results on the Last.fm and Douban Movie datasets show that considering group preferences can improve the recommendation performance and demonstrate the superiority on sparse users compared

scholarly journals Uncertainty-aware prediction of chemical reaction yields with graph neural networks

2022 ◽  
Vol 14 (1) ◽  
Author(s):  
Youngchun Kwon ◽  
Dongseon Lee ◽  
Youn-Suk Choi ◽  
Seokho Kang
Keyword(s):  
Neural Network ◽  
Neural Networks ◽  
Uncertainty Quantification ◽  
Chemical Reaction ◽  
Predictive Distribution ◽  
Data Driven ◽  
Permutation Invariance ◽  
Molecular Graphs ◽  
Benchmark Datasets ◽  
Graph Neural Networks

AbstractIn this paper, we present a data-driven method for the uncertainty-aware prediction of chemical reaction yields. The reactants and products in a chemical reaction are represented as a set of molecular graphs. The predictive distribution of the yield is modeled as a graph neural network that directly processes a set of graphs with permutation invariance. Uncertainty-aware learning and inference are applied to the model to make accurate predictions and to evaluate their uncertainty. We demonstrate the effectiveness of the proposed method on benchmark datasets with various settings. Compared to the existing methods, the proposed method improves the prediction and uncertainty quantification performance in most settings.

scholarly journals Could Graph Neural Networks Learn Better Molecular Representation for Drug Discovery? A Comparison Study of Descriptor-based and Graph-based Models

2020 ◽  
Author(s):  
Dejun Jiang ◽  
Zhenxing Wu ◽  
Chang-Yu Hsieh ◽  
Guangyong Chen ◽  
Ben Liao ◽  
...  
Keyword(s):  
Neural Networks ◽  
Computational Efficiency ◽  
Domain Knowledge ◽  
Prediction Models ◽  
Computational Cost ◽  
Large Dataset ◽  
Predictive Capacity ◽  
Classification Tasks ◽  
Graph Neural Networks ◽  
Public Datasets

Abstract Graph neural networks (GNN) has been considered as an attractive modelling method for molecular property prediction, and numerous studies have shown that GNN could yield more promising results than traditional descriptor-based methods. In this study, based on 11 public datasets covering various property endpoints, the predictive capacity and computational efficiency of the prediction models developed by eight machine learning (ML) algorithms, including four descriptor-based models (SVM, XGBoost, RF and DNN) and four graph-based models (GCN, GAT, MPNN and Attentive FP), were extensively tested and compared. The results demonstrate that on average the descriptor-based models outperform the graph-based models in terms of prediction accuracy and computational efficiency. SVM generally achieves the best predictions for the regression tasks. Both RF and XGBoost can achieve reliable predictions for the classification tasks, and some of the graph-based models, such as Attentive FP and GCN, can yield outstanding performance for a fraction of larger or multi-task datasets. In terms of computational cost, XGBoost and RF are the two most efficient algorithms and only need a few seconds to train a model even for a large dataset. The model interpretations by the SHAP method can effectively explore the established domain knowledge for the descriptor-based models. Finally, we explored use of these models for virtual screening (VS) towards HIV and demonstrated that different ML algorithms offer diverse VS profiles. All in all, we believe that the off-the-shelf descriptor-based models still can be directly employed to accurately predict various chemical endpoints with excellent computability and interpretability.

scholarly journals GraphMI: Extracting Private Graph Data from Graph Neural Networks

2021 ◽  
Author(s):  
Zaixi Zhang ◽  
Qi Liu ◽  
Zhenya Huang ◽  
Hao Wang ◽  
Chengqiang Lu ◽  
...  
Keyword(s):  
Neural Networks ◽  
Differential Privacy ◽  
Auxiliary Information ◽  
Graph Model ◽  
Training Dataset ◽  
Model Parameters ◽  
Model Inversion ◽  
Target Model ◽  
Graph Neural Networks ◽  
Public Datasets

As machine learning becomes more widely used for critical applications, the need to study its implications in privacy becomes urgent. Given access to the target model and auxiliary information, model inversion attack aims to infer sensitive features of the training dataset, which leads to great privacy concerns. Despite its success in the grid domain, directly applying model inversion techniques on non grid domains such as graph achieves poor attack performance due to the difficulty to fully exploit the intrinsic properties of graphs and attributes of graph nodes used in GNN models. To bridge this gap, we present Graph Model Inversion attack, which aims to infer edges of the training graph by inverting Graph Neural Networks, one of the most popular graph analysis tools. Specifically, the projected gradient module in our method can tackle the discreteness of graph edges while preserving the sparsity and smoothness of graph features. Moreover, a well designed graph autoencoder module can efficiently exploit graph topology, node attributes, and target model parameters. With the proposed method, we study the connection between model inversion risk and edge influence and show that edges with greater influence are more likely to be recovered. Extensive experiments over several public datasets demonstrate the effectiveness of our method. We also show that differential privacy in its canonical form can hardly defend our attack while preserving decent utility.

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