GenAI4ELab/papercli-papers huggingface dataset:
Conditional Diffusion Based on Discrete Graph Structures for Molecular Graph Generation
Authors: Han Huang; Leilei Sun; Bowen Du; Weifeng Lv
Venue: AAAI 2023 (main)

Abstract: 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. We also combine the solvers with gradient guidance from the molecule property predictor for similarity-constrained molecule optimization. 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.
SAH: Shifting-Aware Asymmetric Hashing for Reverse k Maximum Inner Product Search
Authors: Qiang Huang; Yanhao Wang; Anthony K. H. Tung
Venue: AAAI 2023 (main)

Abstract: This paper investigates a new yet challenging problem called Reverse k-Maximum Inner Product Search (RkMIPS). Given a query (item) vector, a set of item vectors, and a set of user vectors, the problem of RkMIPS aims to find a set of user vectors whose inner products with the query vector are one of the k largest among the query and item vectors. We propose the first subquadratic-time algorithm, i.e., Shifting-aware Asymmetric Hashing (SAH), to tackle the RkMIPS problem. To speed up the Maximum Inner Product Search (MIPS) on item vectors, we design a shifting-invariant asymmetric transformation and develop a novel sublinear-time Shifting-Aware Asymmetric Locality Sensitive Hashing (SA-ALSH) scheme. Furthermore, we devise a new blocking strategy based on the Cone-Tree to effectively prune user vectors (in a batch). We prove that SAH achieves a theoretical guarantee for solving the RMIPS problem. Experimental results on five real-world datasets show that SAH runs 4~8x faster than the state-of-the-art methods for RkMIPS while achieving F1-scores of over 90%. The code is available at https://github.com/HuangQiang/SAH.
Learned Distributed Image Compression with Multi-Scale Patch Matching in Feature Domain
Authors: Yujun Huang; Bin Chen; Shiyu Qin; Jiawei Li; Yaowei Wang; Tao Dai; Shu-Tao Xia
Venue: AAAI 2023 (main)

Abstract: Beyond achieving higher compression efficiency over classical image compression codecs, deep image compression is expected to be improved with additional side information, e.g., another image from a different perspective of the same scene. To better utilize the side information under the distributed compression scenario, the existing method only implements patch matching at the image domain to solve the parallax problem caused by the difference in viewing points. However, the patch matching at the image domain is not robust to the variance of scale, shape, and illumination caused by the different viewing angles, and can not make full use of the rich texture information of the side information image. To resolve this issue, we propose Multi-Scale Feature Domain Patch Matching (MSFDPM) to fully utilizes side information at the decoder of the distributed image compression model. Specifically, MSFDPM consists of a side information feature extractor, a multi-scale feature domain patch matching module, and a multi-scale feature fusion network. Furthermore, we reuse inter-patch correlation from the shallow layer to accelerate the patch matching of the deep layer. Finally, we find that our patch matching in a multi-scale feature domain further improves compression rate by about 20% compared with the patch matching method at image domain.
Constrained Market Share Maximization by Signal-Guided Optimization
Authors: Bo Hui; Yuchen Fang; Tian Xia; Sarp Aykent; Wei-Shinn Ku
Venue: AAAI 2023 (main)

Abstract: With the rapid development of the airline
industry, maximizing the market share with a
constrained budget is an urgent econometric problem for an airline. We investigate the problem by adjusting flight frequencies on different flight routes. Owing to the large search space of solutions and the difficulty of predicting the market, this problem is in general daunting to solve. This paper proposes a novel two-stage optimization method to address the challenges. On the higher level, we use a signal to guide the optimization process toward a constrained satisfying solution. On the lower level, we consider the consecutive itineraries in real scenarios and model the unseen correlations between routes in itineraries for market share prediction. In theory, we prove the convergence of our optimization approach. In the experiment, we empirically verify the superiority of both our prediction model and optimization approach over existing works with large-scale real-world data. Our code has been released at: https://github.com/codingAndBS/AirlineMarket.
T2-GNN: Graph Neural Networks for Graphs with Incomplete Features and Structure via Teacher-Student Distillation
Authors: Cuiying Huo; Di Jin; Yawen Li; Dongxiao He; Yu-Bin Yang; Lingfei Wu
Venue: AAAI 2023 (main)

Abstract: Graph Neural Networks (GNNs) have been a prevailing technique for tackling various analysis tasks on graph data. A key premise for the remarkable performance of GNNs relies on complete and trustworthy initial graph descriptions (i.e., node features and graph structure), which is often not satisfied since real-world graphs are often incomplete due to various unavoidable factors. In particular, GNNs face greater challenges when both node features and graph structure are incomplete at the same time. The existing methods either focus on feature completion or structure completion. They usually rely on the matching relationship between features and structure, or employ joint learning of node representation and feature (or structure) completion in the hope of achieving mutual benefit. However, recent studies confirm that the mutual interference between features and structure leads to the degradation of GNN performance. When both features and structure are incomplete, the mismatch between features and structure caused by the missing randomness exacerbates the interference between the two, which may trigger incorrect completions that negatively affect node representation. To this end, in this paper we propose a general GNN framework based on teacher-student distillation to improve the performance of GNNs on incomplete graphs, namely T2-GNN. To avoid the interference between features and structure, we separately design feature-level and structure-level teacher models to provide targeted guidance for student model (base GNNs, such as GCN) through distillation. Then we design two personalized methods to obtain well-trained feature and structure teachers. To ensure that the knowledge of the teacher model is comprehensively and effectively distilled to the student model, we further propose a dual distillation mode to enable the student to acquire as much expert knowledge as possible. Extensive experiments on eight benchmark datasets demonstrate the effectiveness and robustness of the new framework on graphs with incomplete features and structure.
Detecting Sources of Healthcare Associated Infections
Authors: Hankyu Jang; Andrew Fu; Jiaming Cui; Methun Kamruzzaman; B. Aditya Prakash; Anil Vullikanti; Bijaya Adhikari; Sriram V. Pemmaraju
Venue: AAAI 2023 (main)

Abstract: Healthcare acquired infections (HAIs) (e.g., Methicillin-resistant Staphylococcus aureus infection) have complex transmission pathways, spreading not just via direct person-to-person contacts, but also via contaminated surfaces. Prior work in mathematical epidemiology has led to a class of models – which we call load sharing models – that provide a discrete-time, stochastic formalization of HAI-spread on temporal contact networks. The focus of this paper is the source detection problem for the load sharing model. The source detection problem has been studied extensively in SEIR type models, but this prior work does not apply to load sharing models.
We show that a natural formulation of the source detection problem for the load sharing model is computationally hard, even to approximate. We then present two alternate formulations that are much more tractable. The tractability of our problems depends crucially on the submodularity of the expected number of infections as a function of the source set. Prior techniques for showing submodularity, such as the "live graph" technique are not applicable for the load sharing model and our key technical contribution is to use a more sophisticated "coupling" technique to show the submodularity result. We propose algorithms for our two problem formulations by extending existing algorithmic results from submodular optimization and combining these with an expectation propagation heuristic for the load sharing model that leads to orders-of-magnitude speedup. We present experimental results on temporal contact networks based on fine-grained EMR data from three different hospitals. Our results on synthetic outbreaks on these networks show that our algorithms outperform baselines by up to 5.97 times. Furthermore, case studies based on hospital outbreaks of Clostridioides difficile infection show that our algorithms identify clinically meaningful sources.
Spatio-Temporal Self-Supervised Learning for Traffic Flow Prediction
Authors: Jiahao Ji; Jingyuan Wang; Chao Huang; Junjie Wu; Boren Xu; Zhenhe Wu; Junbo Zhang; Yu Zheng
Venue: AAAI 2023 (main)

Abstract: Robust prediction of citywide traffic flows at different time periods plays a crucial role in intelligent transportation systems. While previous work has made great efforts to model spatio-temporal correlations, existing methods still suffer from two key limitations: i) Most models collectively predict all regions' flows without accounting for spatial heterogeneity, i.e., different regions may have skewed traffic flow distributions. ii) These models fail to capture the temporal heterogeneity induced by time-varying traffic patterns, as they typically model temporal correlations with a shared parameterized space for all time periods. To tackle these challenges, we propose a novel Spatio-Temporal Self-Supervised Learning (ST-SSL) traffic prediction framework which enhances the traffic pattern representations to be reflective of both spatial and temporal heterogeneity, with auxiliary self-supervised learning paradigms. Specifically, our ST-SSL is built over an integrated module with temporal and spatial convolutions for encoding the information across space and time. To achieve the adaptive spatio-temporal self-supervised learning, our ST-SSL first performs the adaptive augmentation over the traffic flow graph data at both attribute- and structure-levels. On top of the augmented traffic graph, two SSL auxiliary tasks are constructed to supplement the main traffic prediction task with spatial and temporal heterogeneity-aware augmentation. Experiments on four benchmark datasets demonstrate that ST-SSL consistently outperforms various state-of-the-art baselines. Since spatio-temporal heterogeneity widely exists in practical datasets, the proposed framework may also cast light on other spatial-temporal applications. Model implementation is available at https://github.com/Echo-Ji/ST-SSL.
PDFormer: Propagation Delay-Aware Dynamic Long-Range Transformer for Traffic Flow Prediction
Authors: Jiawei Jiang; Chengkai Han; Wayne Xin Zhao; Jingyuan Wang
Venue: AAAI 2023 (main)

Abstract: As a core technology of Intelligent Transportation System, traffic flow prediction has a wide range of applications. The fundamental challenge in traffic flow prediction is to effectively model the complex spatial-temporal dependencies in traffic data. Spatial-temporal Graph Neural Network (GNN) models have emerged as one of the most promising methods to solve this problem. However, GNN-based models have three major limitations for traffic prediction: i) Most methods model spatial dependencies in a static manner, which limits the ability to learn dynamic urban traffic patterns; ii) Most methods only consider short-range spatial information and are unable to capture long-range spatial dependencies; iii) These methods ignore the fact that the propagation of traffic conditions between locations has a time delay in traffic systems. To this end, we propose a novel Propagation Delay-aware dynamic long-range transFormer, namely PDFormer, for accurate traffic flow prediction. Specifically, we design a spatial self-attention module to capture the dynamic spatial dependencies. Then, two graph masking matrices are introduced to highlight spatial dependencies from short- and long-range views. Moreover, a traffic delay-aware feature transformation module is proposed to empower PDFormer with the capability of explicitly modeling the time delay of spatial information propagation. Extensive experimental results on six real-world public traffic datasets show that our method can not only achieve state-of-the-art performance but also exhibit competitive computational efficiency. Moreover, we visualize the learned spatial-temporal attention map to make our model highly interpretable.
Continuous Trajectory Generation Based on Two-Stage GAN
Authors: Wenjun Jiang; Wayne Xin Zhao; Jingyuan Wang; Jiawei Jiang
Venue: AAAI 2023 (main)

Abstract: Simulating the human mobility and generating large-scale trajectories are of great use in many real-world applications, such as urban planning, epidemic spreading analysis, and geographic privacy protect. Although many previous works have studied the problem of trajectory generation, the continuity of the generated trajectories has been neglected, which makes these methods useless for practical urban simulation scenarios. To solve this problem, we propose a novel two-stage generative adversarial framework to generate the continuous trajectory on the road network, namely TS-TrajGen, which efficiently integrates prior domain knowledge of human mobility with model-free learning paradigm. Specifically, we build the generator under the human mobility hypothesis of the A* algorithm to learn the human mobility behavior. For the discriminator, we combine the sequential reward with the mobility yaw reward to enhance the effectiveness of the generator. Finally, we propose a novel two-stage generation process to overcome the weak point of the existing stochastic generation process. Extensive experiments on two real-world datasets and two case studies demonstrate that our framework yields significant improvements over the state-of-the-art methods.
Let Graph Be the Go Board: Gradient-Free Node Injection Attack for Graph Neural Networks via Reinforcement Learning
Authors: Mingxuan Ju; Yujie Fan; Chuxu Zhang; Yanfang Ye
Venue: AAAI 2023 (main)

Abstract: Graph Neural Networks (GNNs) have drawn significant attentions over the years and been broadly applied to essential applications requiring solid robustness or vigorous security standards, such as product recommendation and user behavior modeling. Under these scenarios, exploiting GNN's vulnerabilities and further downgrading its performance become extremely incentive for adversaries. Previous attackers mainly focus on structural perturbations or node injections to the existing graphs, guided by gradients from the surrogate models. Although they deliver promising results, several limitations still exist. For the structural perturbation attack, to launch a proposed attack, adversaries need to manipulate the existing graph topology, which is impractical in most circumstances. Whereas for the node injection attack, though being more practical, current approaches require training surrogate models to simulate a white-box setting, which results in significant performance downgrade when the surrogate architecture diverges from the actual victim model. To bridge these gaps, in this paper, we study the problem of black-box node injection attack, without training a potentially misleading surrogate model. Specifically, we model the node injection attack as a Markov decision process and propose Gradient-free Graph Advantage Actor Critic, namely G2A2C, a reinforcement learning framework in the fashion of advantage actor critic. By directly querying the victim model, G2A2C learns to inject highly malicious nodes with extremely limited attacking budgets, while maintaining a similar node feature distribution. Through our comprehensive experiments over eight acknowledged benchmark datasets with different characteristics, we demonstrate the superior performance of our proposed G2A2C over the existing state-of-the-art attackers. Source code is publicly available at: https://github.com/jumxglhf/G2A2C.
GLCC: A General Framework for Graph-Level Clustering
Authors: Wei Ju; Yiyang Gu; Binqi Chen; Gongbo Sun; Yifang Qin; Xingyuming Liu; Xiao Luo; Ming Zhang
Venue: AAAI 2023 (main)

Abstract: This paper studies the problem of graph-level clustering, which is a novel yet challenging task. This problem is critical in a variety of real-world applications such as protein clustering and genome analysis in bioinformatics. Recent years have witnessed the success of deep clustering coupled with graph neural networks (GNNs). However, existing methods focus on clustering among nodes given a single graph, while exploring clustering on multiple graphs is still under-explored. In this paper, we propose a general graph-level clustering framework named Graph-Level Contrastive Clustering (GLCC) given multiple graphs. Specifically, GLCC first constructs an adaptive affinity graph to explore instance- and cluster-level contrastive learning (CL). Instance-level CL leverages graph Laplacian based contrastive loss to learn clustering-friendly representations while cluster-level CL captures discriminative cluster representations incorporating neighbor information of each sample. Moreover, we utilize neighbor-aware pseudo-labels to reward the optimization of representation learning. The two steps can be alternatively trained to collaborate and benefit each other. Experiments on a range of well-known datasets demonstrate the superiority of our proposed GLCC over competitive baselines.
Parameterized Algorithms for Colored Clustering
Authors: Leon Kellerhals; Tomohiro Koana; Pascal Kunz; Rolf Niedermeier
Venue: AAAI 2023 (main)

Abstract: In the Colored Clustering problem, one is asked to cluster edge-colored (hyper-)graphs whose colors represent interaction types. More specifically, the goal is to select as many edges as possible without choosing two edges that share an endpoint and are colored differently. Equivalently, the goal can also be described as assigning colors to the vertices in a way that fits the edge-coloring as well as possible.

As this problem is NP-hard, we build on previous work by studying its parameterized complexity. We give a  2ᴼ⁽ᵏ⁾·nᴼ⁽¹⁾-time algorithm where k is the number of edges to be selected and n the number of vertices. We also prove the existence of a problem kernel of size O(k⁵ᐟ²), resolving an open problem posed in the literature. We consider parameters that are smaller than k, the number of edges to be selected, and r, the number of edges that can be deleted. Such smaller parameters are obtained by considering the difference between k or r and some lower bound on these values. We give both algorithms and lower bounds for Colored Clustering with such parameterizations. Finally, we settle the parameterized complexity of Colored Clustering with respect to structural graph parameters by showing that it is W[1]-hard with respect to both vertex cover number and tree-cut width, but fixed-parameter tractable with respect to local feedback edge number.
Towards Reliable Item Sampling for Recommendation Evaluation
Authors: Dong Li; Ruoming Jin; Zhenming Liu; Bin Ren; Jing Gao; Zhi Liu
Venue: AAAI 2023 (main)

Abstract: Since Rendle and Krichene argued that commonly used sampling-based evaluation metrics are ``inconsistent'' with respect to the global metrics (even in expectation), there have been a few studies on the sampling-based recommender system evaluation. Existing methods try either mapping the sampling-based metrics to their global counterparts or more generally, learning the empirical rank distribution to estimate the top-K metrics. 
However, despite existing efforts, there is still a lack of rigorous theoretical understanding of the proposed metric estimators, and the basic item sampling also suffers from the ``blind spot'' issue, i.e., estimation accuracy to recover the top-K metrics when K is small can still be rather substantial. 
In this paper, we provide an in-depth investigation into these problems and make two innovative contributions. First, we propose a new item-sampling estimator that explicitly optimizes the error with respect to the ground truth, and theoretically highlights its subtle difference against prior work. Second, we propose a new adaptive sampling method that aims to deal with the ``blind spot'' problem and also demonstrate the
expectation-maximization (EM) algorithm can be generalized for such a setting. 
Our experimental results confirm our statistical analysis and the superiority of the proposed works. 
This study helps lay the theoretical foundation for adopting item sampling metrics for recommendation evaluation and provides strong evidence for making item sampling a powerful and reliable tool for recommendation evaluation.
Multiple Robust Learning for Recommendation
Authors: Haoxuan Li; Quanyu Dai; Yuru Li; Yan Lyu; Zhenhua Dong; Xiao-Hua Zhou; Peng Wu
Venue: AAAI 2023 (main)

Abstract: In recommender systems, a common problem is the presence of various biases in the collected data, which deteriorates the generalization ability of the recommendation models and leads to inaccurate predictions. Doubly robust (DR) learning has been studied in many tasks in RS, with the advantage that unbiased learning can be achieved when either a single imputation or a single propensity model is accurate. In this paper, we propose a multiple robust (MR) estimator that can take the advantage of multiple candidate imputation and propensity models to achieve unbiasedness. Specifically, the MR estimator is unbiased when any of the imputation or propensity models, or a linear combination of these models is accurate. Theoretical analysis shows that the proposed MR is an enhanced version of DR when only having a single imputation and propensity model, and has a smaller bias. Inspired by the generalization error bound of MR, we further propose a novel multiple robust learning approach with stabilization. We conduct extensive experiments on real-world and semi-synthetic datasets, which demonstrates the superiority of the proposed approach over state-of-the-art methods.