arXiv subjects

Bowen Du

Publications and source records attributed to Bowen Du.

At least 37 records · Page 2Linked to original sources

arXiv2023

Towards Better Dynamic Graph Learning: New Architecture and Unified Library

We propose DyGFormer, a new Transformer-based architecture for dynamic graph learning. DyGFormer is conceptually simple and only needs to learn from nodes' historical first-hop interactions by: (1) a neighbor co-occurrence encoding scheme that explores the correlations of the source node and destination node based on their historical sequences; (2) a patching technique that divides each sequence into multiple patches and feeds them to Transformer, allowing the model to effectively and efficiently benefit from longer histories. We also introduce DyGLib, a unified library with standard training pipelines, extensible coding interfaces, and comprehensive evaluating protocols to promote reproducible, scalable, and credible dynamic graph learning research. By performing exhaustive experiments on thirteen datasets for dynamic link prediction and dynamic node classification tasks, we find that DyGFormer achieves state-of-the-art performance on most of the datasets, demonstrating its effectiveness in capturing nodes' correlations and long-term temporal dependencies. Moreover, some results of baselines are inconsistent with previous reports, which may be caused by their diverse but less rigorous implementations, showing the importance of DyGLib. All the used resources are publicly available at https://github.com/yule-BUAA/DyGLib.

cs.LG↗

arXiv2023

Event-based Dynamic Graph Representation Learning for Patent Application Trend Prediction

Accurate prediction of what types of patents that companies will apply for in the next period of time can figure out their development strategies and help them discover potential partners or competitors in advance. Although important, this problem has been rarely studied in previous research due to the challenges in modelling companies' continuously evolving preferences and capturing the semantic correlations of classification codes. To fill in this gap, we propose an event-based dynamic graph learning framework for patent application trend prediction. In particular, our method is founded on the memorable representations of both companies and patent classification codes. When a new patent is observed, the representations of the related companies and classification codes are updated according to the historical memories and the currently encoded messages. Moreover, a hierarchical message passing mechanism is provided to capture the semantic proximities of patent classification codes by updating their representations along the hierarchical taxonomy. Finally, the patent application trend is predicted by aggregating the representations of the target company and classification codes from static, dynamic, and hierarchical perspectives. Experiments on real-world data demonstrate the effectiveness of our approach under various experimental conditions, and also reveal the abilities of our method in learning semantics of classification codes and tracking technology developing trajectories of companies.

cs.AI↗

arXiv2023

Continuous-Time User Preference Modelling for Temporal Sets Prediction

Given a sequence of sets, where each set has a timestamp and contains an arbitrary number of elements, temporal sets prediction aims to predict the elements in the subsequent set. Previous studies for temporal sets prediction mainly focus on the modelling of elements and implicitly represent each user's preference based on his/her interacted elements. However, user preferences are often continuously evolving and the evolutionary trend cannot be fully captured with the indirect learning paradigm of user preferences. To this end, we propose a continuous-time user preference modelling framework for temporal sets prediction, which explicitly models the evolving preference of each user by maintaining a memory bank to store the states of all the users and elements. Specifically, we first construct a universal sequence by arranging all the user-set interactions in a non-descending temporal order, and then chronologically learn from each user-set interaction. For each interaction, we continuously update the memories of the related user and elements based on their currently encoded messages and past memories. Moreover, we present a personalized user behavior learning module to discover user-specific characteristics based on each user's historical sequence, which aggregates the previously interacted elements from dual perspectives according to the user and elements. Finally, we develop a set-batch algorithm to improve the model efficiency, which can create time-consistent batches in advance and achieve 3.5x and 3.0x speedups in the training and evaluation process on average. Experiments on four real-world datasets demonstrate the superiority of our approach over state-of-the-arts under both transductive and inductive settings. The good interpretability of our method is also shown.

cs.LG↗

arXiv2023

Continuous-Time Graph Learning for Cascade Popularity Prediction

Information propagation on social networks could be modeled as cascades, and many efforts have been made to predict the future popularity of cascades. However, most of the existing research treats a cascade as an individual sequence. Actually, the cascades might be correlated with each other due to the shared users or similar topics. Moreover, the preferences of users and semantics of a cascade are usually continuously evolving over time. In this paper, we propose a continuous-time graph learning method for cascade popularity prediction, which first connects different cascades via a universal sequence of user-cascade and user-user interactions and then chronologically learns on the sequence by maintaining the dynamic states of users and cascades. Specifically, for each interaction, we present an evolution learning module to continuously update the dynamic states of the related users and cascade based on their currently encoded messages and previous dynamic states. We also devise a cascade representation learning component to embed the temporal information and structural information carried by the cascade. Experiments on real-world datasets demonstrate the superiority and rationality of our approach.

cs.SI↗

arXiv2023

Learning Joint 2D & 3D Diffusion Models for Complete Molecule Generation

Designing new molecules is essential for drug discovery and material science. Recently, deep generative models that aim to model molecule distribution have made promising progress in narrowing down the chemical research space and generating high-fidelity molecules. However, current generative models only focus on modeling either 2D bonding graphs or 3D geometries, which are two complementary descriptors for molecules. The lack of ability to jointly model both limits the improvement of generation quality and further downstream applications. In this paper, we propose a new joint 2D and 3D diffusion model (JODO) that generates complete molecules with atom types, formal charges, bond information, and 3D coordinates. To capture the correlation between molecular graphs and geometries in the diffusion process, we develop a Diffusion Graph Transformer to parameterize the data prediction model that recovers the original data from noisy data. The Diffusion Graph Transformer interacts node and edge representations based on our relational attention mechanism, while simultaneously propagating and updating scalar features and geometric vectors. Our model can also be extended for inverse molecular design targeting single or multiple quantum properties. In our comprehensive evaluation pipeline for unconditional joint generation, the results of the experiment show that JODO remarkably outperforms the baselines on the QM9 and GEOM-Drugs datasets. Furthermore, our model excels in few-step fast sampling, as well as in inverse molecule design and molecular graph generation. Our code is provided in https://github.com/GRAPH-0/JODO.

q-bio.BM↗

arXiv2023

Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation

Learning the underlying distribution of molecular graphs and generating high-fidelity samples is a fundamental research problem in drug discovery and material science. However, accurately modeling distribution and rapidly generating novel molecular graphs remain crucial and challenging goals. To accomplish these goals, we propose a novel Conditional Diffusion model based on discrete Graph Structures (CDGS) for molecular graph generation. Specifically, we construct a forward graph diffusion process on both graph structures and inherent features through stochastic differential equations (SDE) and derive discrete graph structures as the condition for reverse generative processes. We present a specialized hybrid graph noise prediction model that extracts the global context and the local node-edge dependency from intermediate graph states. We further utilize ordinary differential equation (ODE) solvers for efficient graph sampling, based on the semi-linear structure of the probability flow ODE. Experiments on diverse datasets validate the effectiveness of our framework. Particularly, the proposed method still generates high-quality molecular graphs in a limited number of steps. Our code is provided in https://github.com/GRAPH-0/CDGS.

cs.LG↗

arXiv2023

PriSTI: A Conditional Diffusion Framework for Spatiotemporal Imputation

Spatiotemporal data mining plays an important role in air quality monitoring, crowd flow modeling, and climate forecasting. However, the originally collected spatiotemporal data in real-world scenarios is usually incomplete due to sensor failures or transmission loss. Spatiotemporal imputation aims to fill the missing values according to the observed values and the underlying spatiotemporal dependence of them. The previous dominant models impute missing values autoregressively and suffer from the problem of error accumulation. As emerging powerful generative models, the diffusion probabilistic models can be adopted to impute missing values conditioned by observations and avoid inferring missing values from inaccurate historical imputation. However, the construction and utilization of conditional information are inevitable challenges when applying diffusion models to spatiotemporal imputation. To address above issues, we propose a conditional diffusion framework for spatiotemporal imputation with enhanced prior modeling, named PriSTI. Our proposed framework provides a conditional feature extraction module first to extract the coarse yet effective spatiotemporal dependencies from conditional information as the global context prior. Then, a noise estimation module transforms random noise to realistic values, with the spatiotemporal attention weights calculated by the conditional feature, as well as the consideration of geographic relationships. PriSTI outperforms existing imputation methods in various missing patterns of different real-world spatiotemporal data, and effectively handles scenarios such as high missing rates and sensor failure. The implementation code is available at https://github.com/LMZZML/PriSTI.

cs.LG↗

arXiv2022

Label-Enhanced Graph Neural Network for Semi-supervised Node Classification

Graph Neural Networks (GNNs) have been widely applied in the semi-supervised node classification task, where a key point lies in how to sufficiently leverage the limited but valuable label information. Most of the classical GNNs solely use the known labels for computing the classification loss at the output. In recent years, several methods have been designed to additionally utilize the labels at the input. One part of the methods augment the node features via concatenating or adding them with the one-hot encodings of labels, while other methods optimize the graph structure by assuming neighboring nodes tend to have the same label. To bring into full play the rich information of labels, in this paper, we present a label-enhanced learning framework for GNNs, which first models each label as a virtual center for intra-class nodes and then jointly learns the representations of both nodes and labels. Our approach could not only smooth the representations of nodes belonging to the same class, but also explicitly encode the label semantics into the learning process of GNNs. Moreover, a training node selection technique is provided to eliminate the potential label leakage issue and guarantee the model generalization ability. Finally, an adaptive self-training strategy is proposed to iteratively enlarge the training set with more reliable pseudo labels and distinguish the importance of each pseudo-labeled node during the model training process. Experimental results on both real-world and synthetic datasets demonstrate our approach can not only consistently outperform the state-of-the-arts, but also effectively smooth the representations of intra-class nodes.

cs.LG↗

arXiv2022

GraphGDP: Generative Diffusion Processes for Permutation Invariant Graph Generation

Graph generative models have broad applications in biology, chemistry and social science. However, modelling and understanding the generative process of graphs is challenging due to the discrete and high-dimensional nature of graphs, as well as permutation invariance to node orderings in underlying graph distributions. Current leading autoregressive models fail to capture the permutation invariance nature of graphs for the reliance on generation ordering and have high time complexity. Here, we propose a continuous-time generative diffusion process for permutation invariant graph generation to mitigate these issues. Specifically, we first construct a forward diffusion process defined by a stochastic differential equation (SDE), which smoothly converts graphs within the complex distribution to random graphs that follow a known edge probability. Solving the corresponding reverse-time SDE, graphs can be generated from newly sampled random graphs. To facilitate the reverse-time SDE, we newly design a position-enhanced graph score network, capturing the evolving structure and position information from perturbed graphs for permutation equivariant score estimation. Under the evaluation of comprehensive metrics, our proposed generative diffusion process achieves competitive performance in graph distribution learning. Experimental results also show that GraphGDP can generate high-quality graphs in only 24 function evaluations, much faster than previous autoregressive models.

cs.LG↗

arXiv2022

Fleet Rebalancing for Expanding Shared e-Mobility Systems: A Multi-agent Deep Reinforcement Learning Approach

The electrification of shared mobility has become popular across the globe. Many cities have their new shared e-mobility systems deployed, with continuously expanding coverage from central areas to the city edges. A key challenge in the operation of these systems is fleet rebalancing, i.e., how EVs should be repositioned to better satisfy future demand. This is particularly challenging in the context of expanding systems, because i) the range of the EVs is limited while charging time is typically long, which constrain the viable rebalancing operations; and ii) the EV stations in the system are dynamically changing, i.e., the legitimate targets for rebalancing operations can vary over time. We tackle these challenges by first investigating rich sets of data collected from a real-world shared e-mobility system for one year, analyzing the operation model, usage patterns and expansion dynamics of this new mobility mode. With the learned knowledge we design a high-fidelity simulator, which is able to abstract key operation details of EV sharing at fine granularity. Then we model the rebalancing task for shared e-mobility systems under continuous expansion as a Multi-Agent Reinforcement Learning (MARL) problem, which directly takes the range and charging properties of the EVs into account. We further propose a novel policy optimization approach with action cascading, which is able to cope with the expansion dynamics and solve the formulated MARL. We evaluate the proposed approach extensively, and experimental results show that our approach outperforms the state-of-the-art, offering significant performance gain in both satisfied demand and net revenue.

cs.LG↗

arXiv2022

Automated Urban Planning aware Spatial Hierarchies and Human Instructions

Traditional urban planning demands urban experts to spend considerable time and effort producing an optimal urban plan under many architectural constraints. The remarkable imaginative ability of deep generative learning provides hope for renovating urban planning. While automated urban planners have been examined, they are constrained because of the following: 1) neglecting human requirements in urban planning; 2) omitting spatial hierarchies in urban planning, and 3) lacking numerous urban plan data samples. To overcome these limitations, we propose a novel, deep, human-instructed urban planner. In the preliminary work, we formulate it into an encoder-decoder paradigm. The encoder is to learn the information distribution of surrounding contexts, human instructions, and land-use configuration. The decoder is to reconstruct the land-use configuration and the associated urban functional zones. The reconstruction procedure will capture the spatial hierarchies between functional zones and spatial grids. Meanwhile, we introduce a variational Gaussian mechanism to mitigate the data sparsity issue. Even though early work has led to good results, the performance of generation is still unstable because the way spatial hierarchies are captured may lead to unclear optimization directions. In this journal version, we propose a cascading deep generative framework based on generative adversarial networks (GANs) to solve this problem, inspired by the workflow of urban experts. In particular, the purpose of the first GAN is to build urban functional zones based on information from human instructions and surrounding contexts. The second GAN will produce the land-use configuration based on the functional zones that have been constructed. Additionally, we provide a conditioning augmentation module to augment data samples. Finally, we conduct extensive experiments to validate the efficacy of our work.

cs.AI↗

arXiv2022

Continuous-Time and Multi-Level Graph Representation Learning for Origin-Destination Demand Prediction

Traffic demand forecasting by deep neural networks has attracted widespread interest in both academia and industry society. Among them, the pairwise Origin-Destination (OD) demand prediction is a valuable but challenging problem due to several factors: (i) the large number of possible OD pairs, (ii) implicitness of spatial dependence, and (iii) complexity of traffic states. To address the above issues, this paper proposes a Continuous-time and Multi-level dynamic graph representation learning method for Origin-Destination demand prediction (CMOD). Firstly, a continuous-time dynamic graph representation learning framework is constructed, which maintains a dynamic state vector for each traffic node (metro stations or taxi zones). The state vectors keep historical transaction information and are continuously updated according to the most recently happened transactions. Secondly, a multi-level structure learning module is proposed to model the spatial dependency of station-level nodes. It can not only exploit relations between nodes adaptively from data, but also share messages and representations via cluster-level and area-level virtual nodes. Lastly, a cross-level fusion module is designed to integrate multi-level memories and generate comprehensive node representations for the final prediction. Extensive experiments are conducted on two real-world datasets from Beijing Subway and New York Taxi, and the results demonstrate the superiority of our model against the state-of-the-art approaches.

cs.LG↗

arXiv2022

Learning the Evolutionary and Multi-scale Graph Structure for Multivariate Time Series Forecasting

Recent studies have shown great promise in applying graph neural networks for multivariate time series forecasting, where the interactions of time series are described as a graph structure and the variables are represented as the graph nodes. Along this line, existing methods usually assume that the graph structure (or the adjacency matrix), which determines the aggregation manner of graph neural network, is fixed either by definition or self-learning. However, the interactions of variables can be dynamic and evolutionary in real-world scenarios. Furthermore, the interactions of time series are quite different if they are observed at different time scales. To equip the graph neural network with a flexible and practical graph structure, in this paper, we investigate how to model the evolutionary and multi-scale interactions of time series. In particular, we first provide a hierarchical graph structure cooperated with the dilated convolution to capture the scale-specific correlations among time series. Then, a series of adjacency matrices are constructed under a recurrent manner to represent the evolving correlations at each layer. Moreover, a unified neural network is provided to integrate the components above to get the final prediction. In this way, we can capture the pair-wise correlations and temporal dependency simultaneously. Finally, experiments on both single-step and multi-step forecasting tasks demonstrate the superiority of our method over the state-of-the-art approaches.

cs.LG↗

arXiv2022

Heterogeneous Graph Representation Learning with Relation Awareness

Representation learning on heterogeneous graphs aims to obtain meaningful node representations to facilitate various downstream tasks, such as node classification and link prediction. Existing heterogeneous graph learning methods are primarily developed by following the propagation mechanism of node representations. There are few efforts on studying the role of relations for improving the learning of more fine-grained node representations. Indeed, it is important to collaboratively learn the semantic representations of relations and discern node representations with respect to different relation types. To this end, in this paper, we propose a novel Relation-aware Heterogeneous Graph Neural Network, namely R-HGNN, to learn node representations on heterogeneous graphs at a fine-grained level by considering relation-aware characteristics. Specifically, a dedicated graph convolution component is first designed to learn unique node representations from each relation-specific graph separately. Then, a cross-relation message passing module is developed to improve the interactions of node representations across different relations. Also, the relation representations are learned in a layer-wise manner to capture relation semantics, which are used to guide the node representation learning process. Moreover, a semantic fusing module is presented to aggregate relation-aware node representations into a compact representation with the learned relation representations. Finally, we conduct extensive experiments on a variety of graph learning tasks, and experimental results demonstrate that our approach consistently outperforms existing methods among all the tasks.

cs.LG↗

arXiv2021

Deployment Optimization for Shared e-Mobility Systems with Multi-agent Deep Neural Search

Shared e-mobility services have been widely tested and piloted in cities across the globe, and already woven into the fabric of modern urban planning. This paper studies a practical yet important problem in those systems: how to deploy and manage their infrastructure across space and time, so that the services are ubiquitous to the users while sustainable in profitability. However, in real-world systems evaluating the performance of different deployment strategies and then finding the optimal plan is prohibitively expensive, as it is often infeasible to conduct many iterations of trial-and-error. We tackle this by designing a high-fidelity simulation environment, which abstracts the key operation details of the shared e-mobility systems at fine-granularity, and is calibrated using data collected from the real-world. This allows us to try out arbitrary deployment plans to learn the optimal given specific context, before actually implementing any in the real-world systems. In particular, we propose a novel multi-agent neural search approach, in which we design a hierarchical controller to produce tentative deployment plans. The generated deployment plans are then tested using a multi-simulation paradigm, i.e., evaluated in parallel, where the results are used to train the controller with deep reinforcement learning. With this closed loop, the controller can be steered to have higher probability of generating better deployment plans in future iterations. The proposed approach has been evaluated extensively in our simulation environment, and experimental results show that it outperforms baselines e.g., human knowledge, and state-of-the-art heuristic-based optimization approaches in both service coverage and net revenue.

cs.AI↗

arXiv2021

Deep Human-guided Conditional Variational Generative Modeling for Automated Urban Planning

Urban planning designs land-use configurations and can benefit building livable, sustainable, safe communities. Inspired by image generation, deep urban planning aims to leverage deep learning to generate land-use configurations. However, urban planning is a complex process. Existing studies usually ignore the need of personalized human guidance in planning, and spatial hierarchical structure in planning generation. Moreover, the lack of large-scale land-use configuration samples poses a data sparsity challenge. This paper studies a novel deep human guided urban planning method to jointly solve the above challenges. Specifically, we formulate the problem into a deep conditional variational autoencoder based framework. In this framework, we exploit the deep encoder-decoder design to generate land-use configurations. To capture the spatial hierarchy structure of land uses, we enforce the decoder to generate both the coarse-grained layer of functional zones, and the fine-grained layer of POI distributions. To integrate human guidance, we allow humans to describe what they need as texts and use these texts as a model condition input. To mitigate training data sparsity and improve model robustness, we introduce a variational Gaussian embedding mechanism. It not just allows us to better approximate the embedding space distribution of training data and sample a larger population to overcome sparsity, but also adds more probabilistic randomness into the urban planning generation to improve embedding diversity so as to improve robustness. Finally, we present extensive experiments to validate the enhanced performances of our method.

cs.CV↗

arXiv2021

Analysis for full face mechanical behaviors through spatial deduction model with real-time monitoring data

Mechanical analysis for the full face of tunnel structure is crucial to maintain stability, which is a challenge in classical analytical solutions and data analysis. Along this line, this study aims to develop a spatial deduction model to obtain the full-faced mechanical behaviors through integrating mechanical properties into pure data-driven model. The spatial tunnel structure is divided into many parts and reconstructed in a form of matrix. Then, the external load applied on structure in the field was considered to study the mechanical behaviors of tunnel. Based on the limited observed monitoring data in matrix and mechanical analysis results, a double-driven model was developed to obtain the full-faced information, in which the data-driven model was the dominant one and the mechanical constraint was the secondary one. To verify the presented spatial deduction model, cross-test was conducted through assuming partial monitoring data are unknown and regarding them as testing points. The well agreement between deduction results with actual monitoring results means the proposed model is reasonable. Therefore, it was employed to deduct both the current and historical performance of tunnel full face, which is crucial to prevent structural disasters.

cs.LG↗

arXiv2020

Hybrid Micro/Macro Level Convolution for Heterogeneous Graph Learning

Heterogeneous graphs are pervasive in practical scenarios, where each graph consists of multiple types of nodes and edges. Representation learning on heterogeneous graphs aims to obtain low-dimensional node representations that could preserve both node attributes and relation information. However, most of the existing graph convolution approaches were designed for homogeneous graphs, and therefore cannot handle heterogeneous graphs. Some recent methods designed for heterogeneous graphs are also faced with several issues, including the insufficient utilization of heterogeneous properties, structural information loss, and lack of interpretability. In this paper, we propose HGConv, a novel Heterogeneous Graph Convolution approach, to learn comprehensive node representations on heterogeneous graphs with a hybrid micro/macro level convolutional operation. Different from existing methods, HGConv could perform convolutions on the intrinsic structure of heterogeneous graphs directly at both micro and macro levels: A micro-level convolution to learn the importance of nodes within the same relation, and a macro-level convolution to distinguish the subtle difference across different relations. The hybrid strategy enables HGConv to fully leverage heterogeneous information with proper interpretability. Moreover, a weighted residual connection is designed to aggregate both inherent attributes and neighbor information of the focal node adaptively. Extensive experiments on various tasks demonstrate not only the superiority of HGConv over existing methods, but also the intuitive interpretability of our approach for graph analysis.

cs.LG↗