OpenRaiser/Intern-Atlas huggingface dataset:
Optimizing OOD Detection in Molecular Graphs: A Novel Approach with Diffusion Models
Venue: Conference KDD 2024
Year: 2024

The open-world test dataset is often mixed with out-of-distribution (OOD) samples, where the deployed models will struggle to make accurate predictions. Traditional detection methods need to trade off OOD detection and in-distribution (ID) classification performance since they share the same representation learning model. In this work, we propose to detect OOD molecules by adopting an auxiliary diffusion model-based framework, which compares similarities between input molecules and reconstructed graphs. Due to the generative bias towards reconstructing ID training samples, the similarity scores of OOD molecules will be much lower to facilitate detection. Although it is conceptually simple, extending this vanilla framework to practical detection applications is still limited by two significant challenges. First, the popular similarity metrics based on Euclidian distance fail to consider the complex graph structure. Second, the generative model involving iterative denoising steps is time-consuming especially when it runs on the enormous pool of drugs. To address these challenges, our research pioneers an approach of Prototypical Graph Reconstruction for Molecular OOD Detection, dubbed as PGR-MOOD and hinges on three innovations: i) An effective metric to comprehensively quantify the matching degree of input and reconstructed molecules; ii) A creative graph generator to construct prototypical graphs that are in line with ID but away from OOD; iii) An efficient and scalable OOD detector to compare the similarity between test samples and pre-constructed prototypical graphs and omit the generative process on every new molecule. Extensive experiments on ten benchmark datasets and six baselines are conducted to demonstrate our superiority.
MSPipe: Efficient Temporal GNN Training via Staleness-Aware Pipeline
Venue: Conference KDD 2024
Year: 2024

Memory-based Temporal Graph Neural Networks (MTGNNs) are a class of temporal graph neural networks that utilize a node memory module to capture and retain long-term temporal dependencies, leading to superior performance compared to memory-less counterparts. However, the iterative reading and updating process of the memory module in MTGNNs to obtain up-to-date information needs to follow the temporal dependencies. This introduces significant overhead and limits training throughput. Existing optimizations for static GNNs are not directly applicable to MTGNNs due to differences in training paradigm, model architecture, and the absence of a memory module. Moreover, they do not effectively address the challenges posed by temporal dependencies, making them ineffective for MTGNN training. In this paper, we propose MSPipe, a general and efficient framework for MTGNNs that maximizes training throughput while maintaining model accuracy. Our design addresses the unique challenges associated with fetching and updating node memory states in MTGNNs by integrating staleness into the memory module. However, simply introducing a predefined staleness bound in the memory module to break temporal dependencies may lead to suboptimal performance and lack of generalizability across different models and datasets. To solve this, we introduce an online pipeline scheduling algorithm in MSPipe that strategically breaks temporal dependencies with minimal staleness and delays memory fetching to obtain fresher memory states. Moreover, we design a staleness mitigation mechanism to enhance training convergence and model accuracy. We provide convergence analysis and prove that MSPipe maintains the same convergence rate as vanilla sample-based GNN training. Experimental results show that MSPipe achieves up to 2.45x speed-up without sacrificing accuracy, making it a promising solution for efficient MTGNN training.
From Variability to Stability: Advancing RecSys Benchmarking Practices
Venue: Conference KDD 2024
Year: 2024

In the rapidly evolving domain of Recommender Systems (RecSys), new algorithms frequently claim state-of-the-art performance based on evaluations over a limited set of arbitrarily selected datasets. However, this approach may fail to holistically reflect their effectiveness due to the significant impact of dataset characteristics on algorithm performance. Addressing this deficiency, this paper introduces a novel benchmarking methodology to facilitate a fair and robust comparison of RecSys algorithms, thereby advancing evaluation practices. By utilizing a diverse set of $30$ open datasets, including two introduced in this work, and evaluating $11$ collaborative filtering algorithms across $9$ metrics, we critically examine the influence of dataset characteristics on algorithm performance. We further investigate the feasibility of aggregating outcomes from multiple datasets into a unified ranking. Through rigorous experimental analysis, we validate the reliability of our methodology under the variability of datasets, offering a benchmarking strategy that balances quality and computational demands. This methodology enables a fair yet effective means of evaluating RecSys algorithms, providing valuable guidance for future research endeavors.
Learning Attributed Graphlets: Predictive Graph Mining by Graphlets with Trainable Attribute
Venue: Conference KDD 2024
Year: 2024

The graph classification problem has been widely studied; however, achieving an interpretable model with high predictive performance remains a challenging issue. This paper proposes an interpretable classification algorithm for attributed graph data, called LAGRA (Learning Attributed GRAphlets). LAGRA learns importance weights for small attributed subgraphs, called attributed graphlets (AGs), while simultaneously optimizing their attribute vectors. This enables us to obtain a combination of subgraph structures and their attribute vectors that strongly contribute to discriminating different classes. A significant characteristics of LAGRA is that all the subgraph structures in the training dataset can be considered as a candidate structures of AGs. This approach can explore all the potentially important subgraphs exhaustively, but obviously, a naive implementation can require a large amount of computations. To mitigate this issue, we propose an efficient pruning strategy by combining the proximal gradient descent and a graph mining tree search. Our pruning strategy can ensure that the quality of the solution is maintained compared to the result without pruning. We empirically demonstrate that LAGRA has superior or comparable prediction performance to the standard existing algorithms including graph neural networks, while using only a small number of AGs in an interpretable manner.
Beimingwu: A Learnware Dock System
Venue: Conference KDD 2024
Year: 2024

The learnware paradigm proposed by Zhou [2016] aims to enable users to reuse numerous existing well-trained models instead of building machine learning models from scratch, with the hope of solving new user tasks even beyond models' original purposes. In this paradigm, developers worldwide can submit their high-performing models spontaneously to the learnware dock system (formerly known as learnware market) without revealing their training data. Once the dock system accepts the model, it assigns a specification and accommodates the model. This specification allows the model to be adequately identified and assembled to reuse according to future users' needs, even if they have no prior knowledge of the model. This paradigm greatly differs from the current big model direction and it is expected that a learnware dock system housing millions or more high-performing models could offer excellent capabilities for both planned tasks where big models are applicable; and unplanned, specialized, data-sensitive scenarios where big models are not present or applicable. This paper describes Beimingwu, the first open-source learnware dock system providing foundational support for future research of learnware paradigm.The system significantly streamlines the model development for new user tasks, thanks to its integrated architecture and engine design, extensive engineering implementations and optimizations, and the integration of various algorithms for learnware identification and reuse. Notably, this is possible even for users with limited data and minimal expertise in machine learning, without compromising the raw data's security. Beimingwu supports the entire process of learnware paradigm. The system lays the foundation for future research in learnware-related algorithms and systems, and prepares the ground for hosting a vast array of learnwares and establishing a learnware ecosystem.
Towards Robust Recommendation via Decision Boundary-aware Graph Contrastive Learning
Venue: Conference KDD 2024
Year: 2024

In recent years, graph contrastive learning (GCL) has received increasing attention in recommender systems due to its effectiveness in reducing bias caused by data sparsity. However, most existing GCL models rely on heuristic approaches and usually assume entity independence when constructing contrastive views. We argue that these methods struggle to strike a balance between semantic invariance and view hardness across the dynamic training process, both of which are critical factors in graph contrastive learning. To address the above issues, we propose a novel GCL-based recommendation framework RGCL, which effectively maintains the semantic invariance of contrastive pairs and dynamically adapts as the model capability evolves through the training process. Specifically, RGCL first introduces decision boundary-aware adversarial perturbations to constrain the exploration space of contrastive augmented views, avoiding the decrease of task-specific information. Furthermore, to incorporate global user-user and item-item collaboration relationships for guiding on the generation of hard contrastive views, we propose an adversarial-contrastive learning objective to construct a relation-aware view-generator. Besides, considering that unsupervised GCL could potentially narrower margins between data points and the decision boundary, resulting in decreased model robustness, we introduce the adversarial examples based on maximum perturbations to achieve margin maximization. We also provide theoretical analyses on the effectiveness of our designs. Through extensive experiments on five public datasets, we demonstrate the superiority of RGCL compared against twelve baseline models.
EcoVal: An Efficient Data Valuation Framework for Machine Learning
Venue: Conference KDD 2024
Year: 2024

Quantifying the value of data within a machine learning workflow can play a pivotal role in making more strategic decisions in machine learning initiatives. The existing Shapley value based frameworks for data valuation in machine learning are computationally expensive as they require considerable amount of repeated training of the model to obtain the Shapley value. In this paper, we introduce an efficient data valuation framework EcoVal, to estimate the value of data for machine learning models in a fast and practical manner. Instead of directly working with individual data sample, we determine the value of a cluster of similar data points. This value is further propagated amongst all the member cluster points. We show that the overall value of the data can be determined by estimating the intrinsic and extrinsic value of each data. This is enabled by formulating the performance of a model as a \textit{production function}, a concept which is popularly used to estimate the amount of output based on factors like labor and capital in a traditional free economic market. We provide a formal proof of our valuation technique and elucidate the principles and mechanisms that enable its accelerated performance. We demonstrate the real-world applicability of our method by showcasing its effectiveness for both in-distribution and out-of-sample data. This work addresses one of the core challenges of efficient data valuation at scale in machine learning models. The code is available at \underline{https://github.com/respai-lab/ecoval}.
URRL-IMVC: Unified and Robust Representation Learning for Incomplete Multi-View Clustering
Venue: Conference KDD 2024
Year: 2024

Incomplete multi-view clustering (IMVC) aims to cluster multi-view data that are only partially available. This poses two main challenges: effectively leveraging multi-view information and mitigating the impact of missing views. Prevailing solutions employ cross-view contrastive learning and missing view recovery techniques. However, they either neglect valuable complementary information by focusing only on consensus between views or provide unreliable recovered views due to the absence of supervision. To address these limitations, we propose a novel Unified and Robust Representation Learning for Incomplete Multi-View Clustering (URRL-IMVC). URRL-IMVC directly learns a unified embedding that is robust to view missing conditions by integrating information from multiple views and neighboring samples. Firstly, to overcome the limitations of cross-view contrastive learning, URRL-IMVC incorporates an attention-based auto-encoder framework to fuse multi-view information and generate unified embeddings. Secondly, URRL-IMVC directly enhances the robustness of the unified embedding against view-missing conditions through KNN imputation and data augmentation techniques, eliminating the need for explicit missing view recovery. Finally, incremental improvements are introduced to further enhance the overall performance, such as the Clustering Module and the customization of the Encoder. We extensively evaluate the proposed URRL-IMVC framework on various benchmark datasets, demonstrating its state-of-the-art performance. Furthermore, comprehensive ablation studies are performed to validate the effectiveness of our design.
Chaining Text-to-Image and Large Language Model: A Novel Approach for Generating Personalized e-commerce Banners
Venue: Conference KDD 2024
Year: 2024

Text-to-image models such as stable diffusion have opened a plethora of opportunities for generating art. Recent literature has surveyed the use of text-to-image models for enhancing the work of many creative artists. Many e-commerce platforms employ a manual process to generate the banners, which is time-consuming and has limitations of scalability. In this work, we demonstrate the use of text-to-image models for generating personalized web banners with dynamic content for online shoppers based on their interactions. The novelty in this approach lies in converting users' interaction data to meaningful prompts without human intervention. To this end, we utilize a large language model (LLM) to systematically extract a tuple of attributes from item meta-information. The attributes are then passed to a text-to-image model via prompt engineering to generate images for the banner. Our results show that the proposed approach can create high-quality personalized banners for users.
Future Impact Decomposition in Request-level Recommendations
Venue: Conference KDD 2024
Year: 2024

In recommender systems, reinforcement learning solutions have shown promising results in optimizing the interaction sequence between users and the system over the long-term performance. For practical reasons, the policy's actions are typically designed as recommending a list of items to handle users' frequent and continuous browsing requests more efficiently. In this list-wise recommendation scenario, the user state is updated upon every request in the corresponding MDP formulation. However, this request-level formulation is essentially inconsistent with the user's item-level behavior. In this study, we demonstrate that an item-level optimization approach can better utilize item characteristics and optimize the policy's performance even under the request-level MDP. We support this claim by comparing the performance of standard request-level methods with the proposed item-level actor-critic framework in both simulation and online experiments. Furthermore, we show that a reward-based future decomposition strategy can better express the item-wise future impact and improve the recommendation accuracy in the long term. To achieve a more thorough understanding of the decomposition strategy, we propose a model-based re-weighting framework with adversarial learning that further boost the performance and investigate its correlation with the reward-based strategy.
Unveiling Global Interactive Patterns across Graphs: Towards Interpretable Graph Neural Networks
Venue: Conference KDD 2024
Year: 2024

Graph Neural Networks (GNNs) have emerged as a prominent framework for graph mining, leading to significant advances across various domains. Stemmed from the node-wise representations of GNNs, existing explanation studies have embraced the subgraph-specific viewpoint that attributes the decision results to the salient features and local structures of nodes. However, graph-level tasks necessitate long-range dependencies and global interactions for advanced GNNs, deviating significantly from subgraph-specific explanations. To bridge this gap, this paper proposes a novel intrinsically interpretable scheme for graph classification, termed as Global Interactive Pattern (GIP) learning, which introduces learnable global interactive patterns to explicitly interpret decisions. GIP first tackles the complexity of interpretation by clustering numerous nodes using a constrained graph clustering module. Then, it matches the coarsened global interactive instance with a batch of self-interpretable graph prototypes, thereby facilitating a transparent graph-level reasoning process. Extensive experiments conducted on both synthetic and real-world benchmarks demonstrate that the proposed GIP yields significantly superior interpretability and competitive performance to~the state-of-the-art counterparts. Our code will be made publicly available.
Optimizing Long-tailed Link Prediction in Graph Neural Networks through Structure Representation Enhancement
Venue: Conference KDD 2024
Year: 2024

Link prediction, as a fundamental task for graph neural networks (GNNs), has boasted significant progress in varied domains. Its success is typically influenced by the expressive power of node representation, but recent developments reveal the inferior performance of low-degree nodes owing to their sparse neighbor connections, known as the degree-based long-tailed problem. Will the degree-based long-tailed distribution similarly constrain the efficacy of GNNs on link prediction? Unexpectedly, our study reveals that only a mild correlation exists between node degree and predictive accuracy, and more importantly, the number of common neighbors between node pairs exhibits a strong correlation with accuracy. Considering node pairs with less common neighbors, i.e., tail node pairs, make up a substantial fraction of the dataset but achieve worse performance, we propose that link prediction also faces the long-tailed problem. Therefore, link prediction of GNNs is greatly hindered by the tail node pairs. After knowing the weakness of link prediction, a natural question is how can we eliminate the negative effects of the skewed long-tailed distribution on common neighbors so as to improve the performance of link prediction? Towards this end, we introduce our long-tailed framework (LTLP), which is designed to enhance the performance of tail node pairs on link prediction by increasing common neighbors. Two key modules in LTLP respectively supplement high-quality edges for tail node pairs and enforce representational alignment between head and tail node pairs within the same category, thereby improving the performance of tail node pairs.
ADSNet: Cross-Domain LTV Prediction with an Adaptive Siamese Network in Advertising
Venue: Conference KDD 2024
Year: 2024

Advertising platforms have evolved in estimating Lifetime Value (LTV) to better align with advertisers' true performance metric. However, the sparsity of real-world LTV data presents a significant challenge to LTV predictive model(i.e., pLTV), severely limiting the their capabilities. Therefore, we propose to utilize external data, in addition to the internal data of advertising platform, to expand the size of purchase samples and enhance the LTV prediction model of the advertising platform. To tackle the issue of data distribution shift between internal and external platforms, we introduce an Adaptive Difference Siamese Network (ADSNet), which employs cross-domain transfer learning to prevent negative transfer. Specifically, ADSNet is designed to learn information that is beneficial to the target domain. We introduce a gain evaluation strategy to calculate information gain, aiding the model in learning helpful information for the target domain and providing the ability to reject noisy samples, thus avoiding negative transfer. Additionally, we also design a Domain Adaptation Module as a bridge to connect different domains, reduce the distribution distance between them, and enhance the consistency of representation space distribution. We conduct extensive offline experiments and online A/B tests on a real advertising platform. Our proposed ADSNet method outperforms other methods, improving GINI by 2$\%$. The ablation study highlights the importance of the gain evaluation strategy in negative gain sample rejection and improving model performance. Additionally, ADSNet significantly improves long-tail prediction. The online A/B tests confirm ADSNet's efficacy, increasing online LTV by 3.47$\%$ and GMV by 3.89$\%$.
EAGER: Two-Stream Generative Recommender with Behavior-Semantic Collaboration
Venue: Conference KDD 2024
Year: 2024

Generative retrieval has recently emerged as a promising approach to sequential recommendation, framing candidate item retrieval as an autoregressive sequence generation problem. However, existing generative methods typically focus solely on either behavioral or semantic aspects of item information, neglecting their complementary nature and thus resulting in limited effectiveness. To address this limitation, we introduce EAGER, a novel generative recommendation framework that seamlessly integrates both behavioral and semantic information. Specifically, we identify three key challenges in combining these two types of information: a unified generative architecture capable of handling two feature types, ensuring sufficient and independent learning for each type, and fostering subtle interactions that enhance collaborative information utilization. To achieve these goals, we propose (1) a two-stream generation architecture leveraging a shared encoder and two separate decoders to decode behavior tokens and semantic tokens with a confidence-based ranking strategy; (2) a global contrastive task with summary tokens to achieve discriminative decoding for each type of information; and (3) a semantic-guided transfer task designed to implicitly promote cross-interactions through reconstruction and estimation objectives. We validate the effectiveness of EAGER on four public benchmarks, demonstrating its superior performance compared to existing methods.