Graph Structure Learning (GSL) has recently garnered considerable attention due to its ability to optimize both the parameters of Graph Neural Networks (GNNs) and the computation graph structure simultaneously. Despite the proliferation of GSL methods developed in recent years, there is no standard experimental setting or fair comparison for performance evaluation, which creates a great obstacle to understanding the progress in this field. To fill this gap, we systematically analyze the performance of GSL in different scenarios and develop a comprehensive Graph Structure Learning Benchmark (GSLB) curated from 20 diverse graph datasets and 16 distinct GSL algorithms. Specifically, GSLB systematically investigates the characteristics of GSL in terms of three dimensions: effectiveness, robustness, and complexity. We comprehensively evaluate state-of-the-art GSL algorithms in node- and graph-level tasks, and analyze their performance in robust learning and model complexity. Further, to facilitate reproducible research, we have developed an easy-to-use library for training, evaluating, and visualizing different GSL methods. Empirical results of our extensive experiments demonstrate the ability of GSL and reveal its potential benefits on various downstream tasks, offering insights and opportunities for future research. The code of GSLB is available at: https://github.com/GSL-Benchmark/GSLB.
Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality on molecular representations is not yet clearly understood within this field. In this paper, we delve into the neural scaling behaviors of MRL from a data-centric viewpoint, examining four key dimensions: (1) data modalities, (2) dataset splitting, (3) the role of pre-training, and (4) model capacity. Our empirical studies confirm a consistent power-law relationship between data volume and MRL performance across these dimensions. Additionally, through detailed analysis, we identify potential avenues for improving learning efficiency. To challenge these scaling laws, we adapt seven popular data pruning strategies to molecular data and benchmark their performance. Our findings underline the importance of data-centric MRL and highlight possible directions for future research.
Multi-view learning techniques have recently gained significant attention in the machine learning domain for their ability to leverage consistency and complementary information across multiple views. However, there remains a lack of sufficient research on generalized multi-view frameworks that unify existing works into a scalable and robust learning framework, as most current works focus on specific styles of multi-view models. Additionally, most multi-view learning works rely heavily on specific-scale scenarios and fail to effectively comprehend multiple scales holistically. These limitations hinder the effective fusion of essential information from multiple views, resulting in poor generalization. To address these limitations, this paper proposes a universal multi-view representation learning framework named Tensorized Consensus Graph Framework (TCGF). Specifically, it first provides a unified framework for existing multi-view works to exploit the representations for individual view, which aims to be suitable for arbitrary assumptions and different-scales datasets. Then, stacks them into a tensor under alignment basics as a high-order representation, allowing for the smooth propagation of consistency and complementary information across all views. Moreover, TCGF proposes learning a consensus embedding shared by adaptively collaborating all views to uncover the essential structure of the multi-view data, which utilizes view-consensus grouping effect to regularize the view-consensus representation. To further facilitate related research, we provide a specific implementation of TCGF for large-scale datasets, which can be efficiently solved by applying the alternating optimization strategy. Experimental results conducted on seven different-scales datasets indicate the superiority of the proposed TCGF against existing state-of-the-art multi-view learning methods.
In recent years, functional magnetic resonance imaging has emerged as a powerful tool for investigating the human brain's functional connectivity networks. Related studies demonstrate that functional connectivity networks in the human brain can help to improve the efficiency of diagnosing neurological disorders. However, there still exist two challenges that limit the progress of functional neuroimaging. Firstly, there exists an abundance of noise and redundant information in functional connectivity data, resulting in poor performance. Secondly, existing brain network models have tended to prioritize either classification performance or the interpretation of neuroscience findings behind the learned models. To deal with these challenges, this paper proposes a novel brain graph learning framework called Template-induced Brain Graph Learning (TiBGL), which has both discriminative and interpretable abilities. Motivated by the related medical findings on functional connectivites, TiBGL proposes template-induced brain graph learning to extract template brain graphs for all groups. The template graph can be regarded as an augmentation process on brain networks that removes noise information and highlights important connectivity patterns. To simultaneously support the tasks of discrimination and interpretation, TiBGL further develops template-induced convolutional neural network and template-induced brain interpretation analysis. Especially, the former fuses rich information from brain graphs and template brain graphs for brain disorder tasks, and the latter can provide insightful connectivity patterns related to brain disorders based on template brain graphs. Experimental results on three real-world datasets show that the proposed TiBGL can achieve superior performance compared with nine state-of-the-art methods and keep coherent with neuroscience findings in recent literatures.
In recent years, functional magnetic resonance imaging (fMRI) has been widely utilized to diagnose neurological disease, by exploiting the region of interest (RoI) nodes as well as their connectivities in human brain. However, most of existing works only rely on either RoIs or connectivities, neglecting the potential for complementary information between them. To address this issue, we study how to discover the rich cross-view information in fMRI data of human brain. This paper presents a novel method for cross-view analysis of fMRI data of the human brain, called Cross-view transFormers (CvFormer). CvFormer employs RoI and connectivity encoder modules to generate two separate views of the human brain, represented as RoI and sub-connectivity tokens. Then, basic transformer modules can be used to process the RoI and sub-connectivity tokens, and cross-view modules integrate the complement information across two views. Furthermore, CvFormer uses a global token for each branch as a query to exchange information with other branches in cross-view modules, which only requires linear time for both computational and memory complexity instead of quadratic time. To enhance the robustness of the proposed CvFormer, we propose a two-stage strategy to train its parameters. To be specific, RoI and connectivity views can be firstly utilized as self-supervised information to pre-train the CvFormer by combining it with contrastive learning and then fused to finetune the CvFormer using label information. Experiment results on two public ABIDE and ADNI datasets can show clear improvements by the proposed CvFormer, which can validate its effectiveness and superiority.
Multimedia content is of predominance in the modern Web era. In real scenarios, multiple modalities reveal different aspects of item attributes and usually possess different importance to user purchase decisions. However, it is difficult for models to figure out users' true preference towards different modalities since there exists strong statistical correlation between modalities. Even worse, the strong statistical correlation might mislead models to learn the spurious preference towards inconsequential modalities. As a result, when data (modal features) distribution shifts, the learned spurious preference might not guarantee to be as effective on the inference set as on the training set. We propose a novel MOdality DEcorrelating STable learning framework, MODEST for brevity, to learn users' stable preference. Inspired by sample re-weighting techniques, the proposed method aims to estimate a weight for each item, such that the features from different modalities in the weighted distribution are decorrelated. We adopt Hilbert Schmidt Independence Criterion (HSIC) as independence testing measure which is a kernel-based method capable of evaluating the correlation degree between two multi-dimensional and non-linear variables. Our method could be served as a play-and-plug module for existing multimedia recommendation backbones. Extensive experiments on four public datasets and four state-of-the-art multimedia recommendation backbones unequivocally show that our proposed method can improve the performances by a large margin.
Evidence-aware fake news detection aims to conduct reasoning between news and evidence, which is retrieved based on news content, to find uniformity or inconsistency. However, we find evidence-aware detection models suffer from biases, i.e., spurious correlations between news/evidence contents and true/fake news labels, and are hard to be generalized to Out-Of-Distribution (OOD) situations. To deal with this, we propose a novel Dual Adversarial Learning (DAL) approach. We incorporate news-aspect and evidence-aspect debiasing discriminators, whose targets are both true/fake news labels, in DAL. Then, DAL reversely optimizes news-aspect and evidence-aspect debiasing discriminators to mitigate the impact of news and evidence content biases. At the same time, DAL also optimizes the main fake news predictor, so that the news-evidence interaction module can be learned. This process allows us to teach evidence-aware fake news detection models to better conduct news-evidence reasoning, and minimize the impact of content biases. To be noted, our proposed DAL approach is a plug-and-play module that works well with existing backbones. We conduct comprehensive experiments under two OOD settings, and plug DAL in four evidence-aware fake news detection backbones. Results demonstrate that, DAL significantly and stably outperforms the original backbones and some competitive debiasing methods.
Recently, multi-interest models, which extract interests of a user as multiple representation vectors, have shown promising performances for sequential recommendation. However, none of existing multi-interest recommendation models consider the Out-Of-Distribution (OOD) generalization problem, in which interest distribution may change. Considering multiple interests of a user are usually highly correlated, the model has chance to learn spurious correlations between noisy interests and target items. Once the data distribution changes, the correlations among interests may also change, and the spurious correlations will mislead the model to make wrong predictions. To tackle with above OOD generalization problem, we propose a novel multi-interest network, named DEep Stable Multi-Interest Learning (DESMIL), which attempts to de-correlate the extracted interests in the model, and thus spurious correlations can be eliminated. DESMIL applies an attentive module to extract multiple interests, and then selects the most important one for making final predictions. Meanwhile, DESMIL incorporates a weighted correlation estimation loss based on Hilbert-Schmidt Independence Criterion (HSIC), with which training samples are weighted, to minimize the correlations among extracted interests. Extensive experiments have been conducted under both OOD and random settings, and up to 36.8% and 21.7% relative improvements are achieved respectively.
In recommendation systems, a large portion of the ratings are missing due to the selection biases, which is known as Missing Not At Random. The counterfactual inverse propensity scoring (IPS) was used to weight the imputation error of every observed rating. Although effective in multiple scenarios, we argue that the performance of IPS estimation is limited due to the uncertainty miscalibration of propensity estimation. In this paper, we propose the uncertainty calibration for the propensity estimation in recommendation systems with multiple representative uncertainty calibration techniques. Theoretical analysis on the bias and generalization bound shows the superiority of the calibrated IPS estimator over the uncalibrated one. Experimental results on the coat and yahoo datasets shows that the uncertainty calibration is improved and hence brings the better recommendation results.
Reasoning over Temporal Knowledge Graphs (TKGs) aims to predict future facts based on given history. One of the key challenges for prediction is to learn the evolution of facts. Most existing works focus on exploring evolutionary information in history to obtain effective temporal embeddings for entities and relations, but they ignore the variation in evolution patterns of facts, which makes them struggle to adapt to future data with different evolution patterns. Moreover, new entities continue to emerge along with the evolution of facts over time. Since existing models highly rely on historical information to learn embeddings for entities, they perform poorly on such entities with little historical information. To tackle these issues, we propose a novel Temporal Meta-learning framework for TKG reasoning, MetaTKG for brevity. Specifically, our method regards TKG prediction as many temporal meta-tasks, and utilizes the designed Temporal Meta-learner to learn evolutionary meta-knowledge from these meta-tasks. The proposed method aims to guide the backbones to learn to adapt quickly to future data and deal with entities with little historical information by the learned meta-knowledge. Specially, in temporal meta-learner, we design a Gating Integration module to adaptively establish temporal correlations between meta-tasks. Extensive experiments on four widely-used datasets and three backbones demonstrate that our method can greatly improve the performance.