Graph Transformers (GTs) have emerged as a promising graph learning tool, leveraging their all-pair connected property to effectively capture global information. To address the over-smoothing problem in deep GNNs, global attention was initially introduced, eliminating the necessity for using deep GNNs. However, through empirical and theoretical analysis, we verify that the introduced global attention exhibits severe over-smoothing, causing node representations to become indistinguishable due to its inherent low-pass filtering. This effect is even stronger than that observed in GNNs. To mitigate this, we propose PageRank Transformer (ParaFormer), which features a PageRank-enhanced attention module designed to mimic the behavior of deep Transformers. We theoretically and empirically demonstrate that ParaFormer mitigates over-smoothing by functioning as an adaptive-pass filter. Experiments show that ParaFormer achieves consistent performance improvements across both node classification and graph classification tasks on 11 datasets ranging from thousands to millions of nodes, validating its efficacy. The supplementary material, including code and appendix, can be found in https://github.com/chaohaoyuan/ParaFormer.

Predicting user engagement on social media platforms is increasingly vital for applications such as recommendations, Internet marketing, and content moderation. Existing methods face challenges in effectively capturing contextual information and ensuring relevance, often leading to the retrieval of semantically similar but contextually irrelevant UGCs. To address these challenges, we introduce DRUEP, a distilled retrieval-augmented framework that explores distilled multimodal representations through the information bottleneck technique to enhance UGC relevance retrieval, improving the quality of retrieved UGC for more accurate user engagement prediction. Our approach is able to effectively reduce redundant multi-modal noise, optimizes retrieval efficiency, and captures dynamic nature of UGC. Extensive experiments on multimodal large-scale datasets demonstrate that DRUEP significantly outperforms existing state-of-the-art methods.

Powder X-ray diffraction (XRD) patterns are highly effective for crystal identification and play a pivotal role in materials discovery. While machine learning (ML) has advanced the analysis of powder XRD patterns, progress has been constrained by the limited availability of training data and established benchmarks. To address this, we introduce SimXRD, the largest open-source simulated XRD pattern dataset to date, aimed at accelerating the development of crystallographic informatics. We developed a novel XRD simulation method that incorporates comprehensive physical interactions, resulting in a high-fidelity database. SimXRD comprises 4,065,346 simulated powder XRD patterns, representing 119,569 unique crystal structures under 33 simulated conditions that reflect real-world variations. We benchmark 21 sequence models in both in-library and out-of-library scenarios and analyze the impact of class imbalance in long-tailed crystal label distributions. Remarkably, we find that: (1) current neural networks struggle with classifying low-frequency crystals, particularly in out-of-library situations; (2) models trained on SimXRD can generalize to real experimental data.

Micro-video popularity prediction (MVPP) plays a crucial role in diverse real-world applications. While recent popularity prediction methods leveraging multimodal content have shown impressive performance, they face two unresolved challenges: (1) neglecting the presence of noise in micro-videos and (2) failing to address incomplete modalities. To tackle these issues, we propose FMOE, a novel Flexible Mixture of Modality Experts framework designed for robust MVPP. FMOE employs a two-stage learning strategy, consisting of pre-training and post-training phases. Specifically, during pre-training, FMOE extracts discriminative unimodal representations by training modality-specific experts. In the post-training phase, FMOE dynamically captures cross-modal correlations by mixing experts. Subsequently, FMOE quantifies uncertainty within micro-videos using an uncertainty-aware router, which maps modal representations into a Gaussian distribution space. Extensive experiments on three real-world datasets demonstrate that FMOE significantly outperforms all competitive baselines by a large margin.

Accurate weather forecasting on Subseasonal-to-Seasonal (S2S) timescale is critical to human society such as agriculture planning and extreme weather preparation. Although data-driven models have become alternatives to computationally intensive Numerical Weather Prediction (NWP) systems, existing Transformer-based approaches suffer from biases due to planar projections distorting the spherical geometry and inadequate handling of vector-scalar variable interactions (e.g., wind velocity vs. temperature). To address these limitations, we propose a graph-based Equivariant and Invariant Message Passing (EIMP) framework that directly processes spherical grid data. It maintains SO(3) equivariant embeddings for vector data and SO(3) invariant embeddings for scalar data, which are interacted by a shared invariant message embedding. Guaranteed equivariant and invariant message aggregation functions are proposed to update embeddings under strict symmetry constraints. Extensive experiments on the Earth Reanalysis 5 (ERA5) reanalysis dataset of 41 years demonstrate the proposed model achieves significant improvement over advanced data-driven models and skillful numerical ECMWF systems. Additionally, we empirically show that EIMP demonstrates geometrically superior predictions and conduct ablation studies to validate the efficacy of its design.

The LifeTime Value (LTV) prediction, which endeavors to forecast the cumulative purchase contribution of a user to a particular item, remains a vital challenge that advertisers are keen to resolve. A precise LTV prediction system enhances the alignment of user interests with meticulously designed advertisements, thereby generating substantial profits for advertisers. Nonetheless, this issue is complicated by the paucity of data typically observed in real-world advertising scenarios. The purchase rate among registered users is often as critically low as 0.1%, resulting in a dataset where the majority of users make only several purchases. Consequently, there is insufficient supervisory signal for effectively training the LTV prediction model. An additional challenge emerges from the interdependencies among tasks with high correlation. It is a common practice to estimate a user's contribution to a game over a specified temporal interval. Varying the lengths of these intervals corresponds to distinct predictive tasks, which are highly correlated. For instance, predictions over a 7-day period are heavily reliant on forecasts made over a 3-day period, where exceptional cases can adversely affect the accuracy of both tasks. In order to comprehensively address the aforementioned challenges, we introduce an innovative framework denoted as Graph-Represented Pareto-Optimal LifeTime Value prediction (GRePO-LTV). Graph representation learning is initially employed to address the issue of data scarcity. Subsequently, Pareto-Optimization is utilized to manage the interdependence of prediction tasks. Our method is evaluated using a proprietary offline mini-game recommendation dataset in conjunction with an online A/B test. The implementation of our method results in a significant enhancement within the offline dataset. Moreover, the A/B test demonstrates encouraging outcomes, increasing average Gross Merchandise Value (GMV) by 8.4%.

Information diffusion prediction is a vital component for a wide range of social applications, including viral marketing identification and personal recommendation. Prior methods primarily focus on learning target user representation by modeling contextual information from the historical retweet user sequence of a single cascade, overlooking the uncertainties that exist in both historical propagation trajectory and future diffusion trends. In this work, we propose DucDiff, a novel dual-consistent diffusion model for enhancing target user representation used for information diffusion prediction. DucDiff harnesses the distribution generation capability of the diffusion model to generate target user representations from a distributional perspective rather than a fixed vector. Specifically, it captures the multi-latent aspects (i.e., uncertainties) of target user representation from historical and future user sequences, respectively, using disentangled dual denoising modules. Additionally, a shared information bottleneck is designed for the cross-distillation of knowledge between the historical and future denoising modules, eliminating the performance gap between training and inference, while ensuring that future information can be implicitly introduced during the inference phase. Extensive experiments conducted on five datasets demonstrate that DucDiff significantly outperforms state-of-the-art baselines.

Information diffusion prediction is a vital component for a wide range of social applications, including viral marketing identification and precise recommendation. Prior methods focus on modeling contextual information from a single cascade, ignoring rich collaborative information behind historical interactions across various cascades and future data within the cascade. Leveraging such interactions can substantially enhance diffusion prediction performance but presents two major challenges: (1) user intents are usually entangled behind historical interactions; and (2) utilizing future data may introduce severe training-inference discrepancies. We present MIM, a novel information diffusion model merging multi-scale interactions for improving user intent learning and behavior retrieval. Specifically, we convert cascades and social relations into multi-channel hypergraphs, where each channel depicts a common fine-grained user intent behind historical interactions across cascades. By aggregating embeddings learned through multiple channels, we obtain comprehensive intent representations. Second, we decouple past- and future-level temporal influences within a cascade via a dual temporal network. Then we implement past-future knowledge transferring to enhance the knowledge learnt from the dual network via hierarchical knowledge distillation. Extensive experiments conducted on four datasets demonstrate that MIM significantly outperforms various benchmarks.

Incorporating Euclidean symmetries (e.g. rotation equivariance) as inductive biases into graph neural networks has improved their generalization ability and data efficiency in unbounded physical dynamics modeling. However, in various scientific and engineering applications, the symmetries of dynamics are frequently discrete due to the boundary conditions. Thus, existing GNNs either over-look necessary symmetry, resulting in suboptimal representation ability, or impose excessive equivariance, which fails to generalize to unobserved symmetric dynamics. In this work, we propose a general Discrete Equivariant Graph Neural Network (DEGNN) that guarantees equivariance to a given discrete point group. Specifically, we show that such discrete equivariant message passing could be constructed by transforming geometric features into permutation-invariant embeddings. Through relaxing continuous equivariant constraints, DEGNN can employ more geometric feature combinations to approximate unobserved physical object interaction functions. Two implementation approaches of DEGNN are proposed based on ranking or pooling permutation-invariant functions. We apply DEGNN to various physical dynamics, ranging from particle, molecular, crowd to vehicle dynamics. In twenty scenarios, DEGNN significantly outperforms existing state-of-the-art approaches. Moreover, we show that DEGNN is data efficient, learning with less data, and can generalize across scenarios such as unobserved orientation.

Anomaly detection (AD) plays a pivotal role in numerous web-based applications, including malware detection, anti-money laundering, device failure detection, and network fault analysis. Most methods, which rely on unsupervised learning, are hard to reach satisfactory detection accuracy due to the lack of labels. Weakly Supervised Anomaly Detection (WSAD) has been introduced with a limited number of labeled anomaly samples to enhance model performance. Nevertheless, it is still challenging for models, trained on an inadequate amount of labeled data, to generalize to unseen anomalies. In this paper, we introduce a novel framework, Knowledge-Data Alignment (KDAlign), to integrate rule knowledge, typically summarized by human experts, to supplement the limited labeled data. Specifically, we transpose these rules into the knowledge space and subsequently recast the incorporation of knowledge as the alignment of knowledge and data. To facilitate this alignment, we employ the Optimal Transport (OT) technique. We then incorporate the OT distance as an additional loss term to the original objective function of WSAD methodologies. Comprehensive experimental results on five real-world datasets demonstrate that our proposed KDAlign framework markedly surpasses its state-of-the-art counterparts, achieving superior performance across various anomaly types. Our codes are released at https://github.com/cshhzhao/KDAlign.

Personalized recommendation is becoming increasingly important in online information systems in the current era of information explosion. In real-world scenarios, when a user considers which items to consume, the decision choice may be affected by her friends. For example, she may ask her friends for suggestions or be attracted by products purchased by one friend. As such, to provide satisfactory recommendation service, it is important to account for the evidence in social relations when they are available to use. Several prior efforts have been made to leverage social relations to build the recommender system and verified their utility. However, most existing methods, such as the well-known TrustSVD, leverage only first-order social relations, i.e., the direct neighbors that are connected to the target user. The high-order social relations, e.g., the friends of friends, which are very informative to reveal user preference, have been largely ignored.

Traditional Click-Through Rate (CTR) prediction models are usually trained and deployed in a single scenario. However, large-scale commercial platforms usually contain multiple recommendation scenarios, the traffic characteristics of which may be significantly different. Recent studies have proved that learning a unified model to serve multiple scenarios is effective in improving the overall performance. However, most existing approaches suffer from various limitations respectively, such as insufficient distinction modeling, inefficiency with the increase of scenarios, and lack of interpretability. More importantly, as far as we know, none of existing Multi-Scenario Modeling approaches takes explicit feature interaction into consideration when modeling scenario distinctions, which limits the expressive power of the network and thus impairs the performance. In this paper, we propose a novel Scenario-Adaptive Feature Interaction framework named SATrans, which models scenario discrepancy as the distinction of patterns in feature correlations. Specifically, SATrans is built on a Transformer architecture to learn high-order feature interaction and involves the scenario information in the modeling of self-attention to capture distribution shifts across scenarios. We provide various implementations of our framework to boost the performance, and experiments on both public and industrial datasets show that SATrans 1) significantly outperforms existing state-of-the-art approaches for prediction, 2) is parameter-efficient as the space complexity grows marginally with the increase of scenarios, 3) offers good interpretability in both instance-level and scenario-level. We have deployed the model in WeChat Official Account Platform and have seen more than 2.84% online CTR increase on average in three major scenarios.

The prevalence of online social network makes it compulsory to study how social relations affect user choice. However, most existing methods leverage only first-order social relations, that is, the direct neighbors that are connected to the target user. The high-order social relations, e.g., the friends of friends, which are very informative to reveal user preference, have been largely ignored. In this work, we focus on modeling the indirect influence from the high-order neighbors in social networks to improve the performance of item recommendation. Distinct from mainstream social recommenders that regularize the model learning with social relations, we instead propose to directly factor social relations in the predictive model, aiming at learning better user embeddings to improve recommendation. To address the challenge that high-order neighbors increase dramatically with the order size, we propose to recursively “propagate” embeddings along the social network, effectively injecting the influence of high-order neighbors into user representation. We conduct experiments on two real datasets of Yelp and Douban to verify ourHigh-Order Social Recommender(HOSR) model. Empirical results show that our HOSR significantly outperforms recent graph regularization-based recommenders NSCR and IF-BPR$^+$, and graph convolutional network-based social influence prediction model DeepInf, achieving new state-of-the-arts of the task.

The sequential recommendation has been widely used to predict users' preferences in the near future by utilizing their dynamic interactions with items. However, existing methods only consider single-typed interactions (e.g., purchase), ignoring the rich heterogeneous information such as multi-typed interactions (e.g., click, purchase) and item attributes (e.g, category), which leads to a suboptimal model. We can integrate this rich information by introducing Dynamic Heterogeneous Information Networks (DHINs). Our solution contains three special designs: 1) Static Initialization; 2) Heterogeneous User Memory Network; 3) Two-level attention mechanism. Extensive experiments conducted on two real-world datasets show that our model outperforms other state-of-the-art solutions. Furthermore, we provide some insights into parameter settings and model interpretability.

Recent studies have shown that Graph Convolutional Networks (GCNs) are vulnerable to adversarial attacks on the graph structure. Although multiple works have been proposed to improve their robustness against such structural adversarial attacks, the reasons for the success of the attacks remain unclear. In this work, we theoretically and empirically demonstrate that structural adversarial examples can be attributed to the non-robust aggregation scheme (i.e., the weighted mean) of GCNs. Specifically, our analysis takes advantage of the breakdown point which can quantitatively measure the robustness of aggregation schemes. The key insight is that weighted mean, as the basic design of GCNs, has a low breakdown point and its output can be dramatically changed by injecting a single edge. We show that adopting the aggregation scheme with a high breakdown point (e.g., median or trimmed mean) could significantly enhance the robustness of GCNs against structural attacks. Extensive experiments on four real-world datasets demonstrate that such a simple but effective method achieves the best robustness performance compared to state-of-the-art models.

Heterogeneous information networks consist of multiple types of edges and nodes, which have a strong ability to represent the rich semantics underpinning network structures. Recently, the dynamics of networks has been studied in many tasks such as social media analysis and recommender systems. However, existing methods mainly focus on the static networks or dynamic homogeneous networks, which are incapable or inefficient in modeling dynamic heterogeneous information networks. In this paper, we propose a method named Dynamic Heterogeneous Information Network Embedding (DyHINE), which can update embeddings when the network evolves. The method contains two key designs: (1) A dynamic time-series embedding module which employs a hierarchical attention mechanism to aggregate neighbor features and temporal random walks to capture dynamic interactions; (2) An online real-time updating module which efficiently updates the computed embeddings via a dynamic operator. Experiments on three real-world datasets demonstrate the effectiveness of our model compared with state-of-the-art methods on the task of temporal link prediction.

Blockchain has attracted an increasing amount of researches, and there are lots of refreshing implementations in different fields. Cryptocurrency as its representative implementation, suffers the economic loss due to phishing scams. In our work, accounts and transactions are treated as nodes and edges, thus detection of phishing accounts can be modeled as a node classification problem. Correspondingly, we propose a detecting method based on Graph Convolutional Network and autoencoder to precisely distinguish phishing accounts. Experiments on different large-scale real-world datasets from Ethereum show that our proposed model consistently performs promising results compared with related methods.

Factorization machines (FMs) have been widely adopted to model the discrete feature interactions in recommender systems. Despite their great success, currently there is no study of their robustness to discrete adversarial perturbations. Whether modifying a certain number of the discrete input features has a dramatic effect on the FM's prediction? Although there exist robust training methods for FMs, they neglect the discrete property of input features and lack of an effective mechanism to verify the model robustness.

Most recommendation research has been concentrated on recommending single items to users, such as the considerable work on collaborative filtering that models the interaction between a user and an item. However, in many real-world scenarios, the platform needs to show users a set of items, e.g., the marketing strategy that offers multiple items for sale as one bundle.In this work, we consider recommending a set of items to a user, i.e., the Bundle Recommendation task, which concerns the interaction modeling between a user and a set of items. We contribute a neural network solution named DAM, short for Deep Attentive Multi-Task model, which is featured with two special designs: 1) We design a factorized attention network to aggregate the item embeddings in a bundle to obtain the bundle's representation; 2) We jointly model user-bundle interactions and user-item interactions in a multi-task manner to alleviate the scarcity of user-bundle interactions. Extensive experiments on a real-world dataset show that DAM outperforms the state-of-the-art solution, verifying the effectiveness of our attention design and multi-task learning in DAM.

Heterogeneous Information Network(HIN) has been employed in recommender system to represent heterogeneous types of data, and meta path has been proposed to capture semantic relationship among objects. When applying HIN to the recommendation, there are two problems: how to extract features from meta paths and how to properly fuse these features to further improve recommendations. Some recent work has employed deep neural network to learn user and item representation, and attention mechanism has been explored to integrate information for recommendation. Inspired by these work, in this paper, we propose Heterogeneous Neural Attentive Factorization Machine(HNAFM) to solve above problems. Specifically, we first calculate the commuting matrices based on meta paths and use multilayer perceptrons to learn user and item features. A hierarchical attention mechanism is employed to find the meta path that best describes user's preference and item's property. Comprehensive experiments based on real-world datasets demonstrate that the proposed HNAFM significantly outperforms state-of-the-art rating prediction methods.