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.
Dingshuo Chen, Yanqiao Zhu, Jieyu Zhang et al. · uw
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.
Many recommender models have been proposed to investigate how to incorporate multimodal content information into traditional collaborative filtering framework effectively. The use of multimodal information is expected to provide more comprehensive information and lead to superior performance. However, the integration of multiple modalities often encounters the modal imbalance problem: since the information in different modalities is unbalanced, optimizing the same objective across all modalities leads to the under-optimization problem of the weak modalities with a slower convergence rate or lower performance. Even worse, we find that in multimodal recommendation models, all modalities suffer from the problem of insufficient optimization. To address these issues, we propose a Counterfactual Knowledge Distillation method that could solve the imbalance problem and make the best use of all modalities. Through modality-specific knowledge distillation, it could guide the multimodal model to learn modality-specific knowledge from uni-modal teachers. We also design a novel generic-and-specific distillation loss to guide the multimodal student to learn wider-and-deeper knowledge from teachers. Additionally, to adaptively recalibrate the focus of the multimodal model towards weaker modalities during training, we estimate the causal effect of each modality on the training objective using counterfactual inference techniques, through which we could determine the weak modalities, quantify the imbalance degree and re-weight the distillation loss accordingly. Our method could serve as a plug-and-play module for both late-fusion and early-fusion backbones. Extensive experiments on six backbones show that our proposed method can improve the performance by a large margin. The source code will be released at \url{https://github.com/CRIPAC-DIG/Balanced-Multimodal-Rec}
Graphs are ubiquitous in encoding relational information of real-world objects in many domains. Graph generation, whose purpose is to generate new graphs from a distribution similar to the observed graphs, has received increasing attention thanks to the recent advances of deep learning models. In this paper, we conduct a comprehensive review on the existing literature of deep graph generation from a variety of emerging methods to its wide application areas. Specifically, we first formulate the problem of deep graph generation and discuss its difference with several related graph learning tasks. Secondly, we divide the state-of-the-art methods into three categories based on model architectures and summarize their generation strategies. Thirdly, we introduce three key application areas of deep graph generation. Lastly, we highlight challenges and opportunities in the future study of deep graph generation. We hope that our survey will be useful for researchers and practitioners who are interested in this exciting and rapidly-developing field.
Driven by the powerful representation ability of Graph Neural Networks (GNNs), plentiful GNN models have been widely deployed in many real-world applications. Nevertheless, due to distribution disparities between different demographic groups, fairness in high-stake decision-making systems is receiving increasing attention. Although lots of recent works devoted to improving the fairness of GNNs and achieved considerable success, they all require significant architectural changes or additional loss functions requiring more hyper-parameter tuning. Surprisingly, we find that simple re-balancing methods can easily match or surpass existing fair GNN methods. We claim that the imbalance across different demographic groups is a significant source of unfairness, resulting in imbalanced contributions from each group to the parameters updating. However, these simple re-balancing methods have their own shortcomings during training. In this paper, we propose FairGB, Fair Graph Neural Network via re-Balancing, which mitigates the unfairness of GNNs by group balancing. Technically, FairGB consists of two modules: counterfactual node mixup and contribution alignment loss. Firstly, we select counterfactual pairs across inter-domain and inter-class, and interpolate the ego-networks to generate new samples. Guided by analysis, we can reveal the debiasing mechanism of our model by the causal view and prove that our strategy can make sensitive attributes statistically independent from target labels. Secondly, we reweigh the contribution of each group according to gradients. By combining these two modules, they can mutually promote each other. Experimental results on benchmark datasets show that our method can achieve state-of-the-art results concerning both utility and fairness metrics. Code is available at https://github.com/ZhixunLEE/FairGB.
We present rectified flow, a surprisingly simple approach to learning (neural) ordinary differential equation (ODE) models to transport between two empirically observed distributions π_0 and π_1, hence providing a unified solution to generative modeling and domain transfer, among various other tasks involving distribution transport. The idea of rectified flow is to learn the ODE to follow the straight paths connecting the points drawn from π_0 and π_1 as much as possible. This is achieved by solving a straightforward nonlinear least squares optimization problem, which can be easily scaled to large models without introducing extra parameters beyond standard supervised learning. The straight paths are special and preferred because they are the shortest paths between two points, and can be simulated exactly without time discretization and hence yield computationally efficient models. We show that the procedure of learning a rectified flow from data, called rectification, turns an arbitrary coupling of π_0 and π_1 to a new deterministic coupling with provably non-increasing convex transport costs. In addition, recursively applying rectification allows us to obtain a sequence of flows with increasingly straight paths, which can be simulated accurately with coarse time discretization in the inference phase. In empirical studies, we show that rectified flow performs superbly on image generation, image-to-image translation, and domain adaptation. In particular, on image generation and translation, our method yields nearly straight flows that give high quality results even with a single Euler discretization step.
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.
Kirill Neklyudov, Rob Brekelmans, Alexander Tong et al. · utoronto
The dynamical formulation of the optimal transport can be extended through various choices of the underlying geometry (kinetic energy), and the regularization of density paths (potential energy). These combinations yield different variational problems (Lagrangians), encompassing many variations of the optimal transport problem such as the Schrödinger bridge, unbalanced optimal transport, and optimal transport with physical constraints, among others. In general, the optimal density path is unknown, and solving these variational problems can be computationally challenging. We propose a novel deep learning based framework approaching all of these problems from a unified perspective. Leveraging the dual formulation of the Lagrangians, our method does not require simulating or backpropagating through the trajectories of the learned dynamics, and does not need access to optimal couplings. We showcase the versatility of the proposed framework by outperforming previous approaches for the single-cell trajectory inference, where incorporating prior knowledge into the dynamics is crucial for correct predictions.
Graph-based fraud detection has heretofore received considerable attention. Owning to the great success of Graph Neural Networks (GNNs), many approaches adopting GNNs for fraud detection has been gaining momentum. However, most existing methods are based on the strong inductive bias of homophily, which indicates that the context neighbors tend to have same labels or similar features. In real scenarios, fraudsters often engage in camouflage behaviors in order to avoid detection system. Therefore, the homophilic assumption no longer holds, which is known as the inconsistency problem. In this paper, we argue that the performance degradation is mainly attributed to the inconsistency between topology and attribute. To address this problem, we propose to disentangle the fraud network into two views, each corresponding to topology and attribute respectively. Then we propose a simple and effective method that uses the attention mechanism to adaptively fuse two views which captures data-specific preference. In addition, we further improve it by introducing mutual information constraints for topology and attribute. To this end, we propose a Disentangled Information Graph Neural Network (DIGNN) model, which utilizes variational bounds to find an approximate solution to our proposed optimization objective function. Extensive experiments demonstrate that our model can significantly outperform stateof-the-art baselines on real-world fraud detection datasets.
Sampling from a target measure whose density is only known up to a normalization constant is a fundamental problem in computational statistics and machine learning. In this paper, we present a new optimization-based method for sampling called mollified interaction energy descent (MIED). MIED minimizes a new class of energies on probability measures called mollified interaction energies (MIEs). These energies rely on mollifier functions -- smooth approximations of the Dirac delta originated from PDE theory. We show that as the mollifier approaches the Dirac delta, the MIE converges to the chi-square divergence with respect to the target measure and the gradient flow of the MIE agrees with that of the chi-square divergence. Optimizing this energy with proper discretization yields a practical first-order particle-based algorithm for sampling in both unconstrained and constrained domains. We show experimentally that for unconstrained sampling problems our algorithm performs on par with existing particle-based algorithms like SVGD, while for constrained sampling problems our method readily incorporates constrained optimization techniques to handle more flexible constraints with strong performance compared to alternatives.
This paper addresses the challenge of out-of-distribution (OOD) generalization in graph machine learning, a field rapidly advancing yet grappling with the discrepancy between source and target data distributions. Traditional graph learning algorithms, based on the assumption of uniform distribution between training and test data, falter in real-world scenarios where this assumption fails, resulting in suboptimal performance. A principal factor contributing to this suboptimal performance is the inherent simplicity bias of neural networks trained through Stochastic Gradient Descent (SGD), which prefer simpler features over more complex yet equally or more predictive ones. This bias leads to a reliance on spurious correlations, adversely affecting OOD performance in various tasks such as image recognition, natural language understanding, and graph classification. Current methodologies, including subgraph-mixup and information bottleneck approaches, have achieved partial success but struggle to overcome simplicity bias, often reinforcing spurious correlations. To tackle this, we propose DIVE, training a collection of models to focus on all label-predictive subgraphs by encouraging the models to foster divergence on the subgraph mask, which circumvents the limitation of a model solely focusing on the subgraph corresponding to simple structural patterns. Specifically, we employs a regularizer to punish overlap in extracted subgraphs across models, thereby encouraging different models to concentrate on distinct structural patterns. Model selection for robust OOD performance is achieved through validation accuracy. Tested across four datasets from GOOD benchmark and one dataset from DrugOOD benchmark, our approach demonstrates significant improvement over existing methods, effectively addressing the simplicity bias and enhancing generalization in graph machine learning.
Solving the quantum many-body Schrödinger equation is a fundamental and challenging problem in the fields of quantum physics, quantum chemistry, and material sciences. One of the common computational approaches to this problem is Quantum Variational Monte Carlo (QVMC), in which ground-state solutions are obtained by minimizing the energy of the system within a restricted family of parameterized wave functions. Deep learning methods partially address the limitations of traditional QVMC by representing a rich family of wave functions in terms of neural networks. However, the optimization objective in QVMC remains notoriously hard to minimize and requires second-order optimization methods such as natural gradient. In this paper, we first reformulate energy functional minimization in the space of Born distributions corresponding to particle-permutation (anti-)symmetric wave functions, rather than the space of wave functions. We then interpret QVMC as the Fisher-Rao gradient flow in this distributional space, followed by a projection step onto the variational manifold. This perspective provides us with a principled framework to derive new QMC algorithms, by endowing the distributional space with better metrics, and following the projected gradient flow induced by those metrics. More specifically, we propose "Wasserstein Quantum Monte Carlo" (WQMC), which uses the gradient flow induced by the Wasserstein metric, rather than Fisher-Rao metric, and corresponds to transporting the probability mass, rather than teleporting it. We demonstrate empirically that the dynamics of WQMC results in faster convergence to the ground state of molecular systems.
We present a flow-based approach to the optimal transport (OT) problem between two continuous distributions $π_0,π_1$ on $\mathbb{R}^d$, of minimizing a transport cost $\mathbb{E}[c(X_1-X_0)]$ in the set of couplings $(X_0,X_1)$ whose marginal distributions on $X_0,X_1$ equals $π_0,π_1$, respectively, where $c$ is a cost function. Our method iteratively constructs a sequence of neural ordinary differentiable equations (ODE), each learned by solving a simple unconstrained regression problem, which monotonically reduce the transport cost while automatically preserving the marginal constraints. This yields a monotonic interior approach that traverses inside the set of valid couplings to decrease the transport cost, which distinguishes itself from most existing approaches that enforce the coupling constraints from the outside. The main idea of the method draws from rectified flow, a recent approach that simultaneously decreases the whole family of transport costs induced by convex functions $c$ (and is hence multi-objective in nature), but is not tailored to minimize a specific transport cost. Our method is a single-object variant of rectified flow that guarantees to solve the OT problem for a fixed, user-specified convex cost function $c$.
Self-supervised learning on graphs can be bifurcated into contrastive and generative methods. Contrastive methods, also known as graph contrastive learning (GCL), have dominated graph self-supervised learning in the past few years, but the recent advent of graph masked autoencoder (GraphMAE) rekindles the momentum behind generative methods. Despite the empirical success of GraphMAE, there is still a dearth of theoretical understanding regarding its efficacy. Moreover, while both generative and contrastive methods have been shown to be effective, their connections and differences have yet to be thoroughly investigated. Therefore, we theoretically build a bridge between GraphMAE and GCL, and prove that the node-level reconstruction objective in GraphMAE implicitly performs context-level GCL. Based on our theoretical analysis, we further identify the limitations of the GraphMAE from the perspectives of alignment and uniformity, which have been considered as two key properties of high-quality representations in GCL. We point out that GraphMAE's alignment performance is restricted by the masking strategy, and the uniformity is not strictly guaranteed. To remedy the aforementioned limitations, we propose an Alignment-Uniformity enhanced Graph Masked AutoEncoder, named AUG-MAE. Specifically, we propose an easy-to-hard adversarial masking strategy to provide hard-to-align samples, which improves the alignment performance. Meanwhile, we introduce an explicit uniformity regularizer to ensure the uniformity of the learned representations. Experimental results on benchmark datasets demonstrate the superiority of our model over existing state-of-the-art methods.
Next point-of-interest (POI) recommendation aims to predict a user's next destination based on sequential check-in history and a set of POI candidates. Graph neural networks (GNNs) have demonstrated a remarkable capability in this endeavor by exploiting the extensive global collaborative signals present among POIs. However, most of the existing graph-based approaches construct graph structures based on pre-defined heuristics, failing to consider inherent hierarchical structures of POI features such as geographical locations and visiting peaks, or suffering from noisy and incomplete structures in graphs. To address the aforementioned issues, this paper presents a novel Bi-level Graph Structure Learning (BiGSL) for next POI recommendation. BiGSL first learns a hierarchical graph structure to capture the fine-to-coarse connectivity between POIs and prototypes, and then uses a pairwise learning module to dynamically infer relationships between POI pairs and prototype pairs. Based on the learned bi-level graphs, our model then employs a multi-relational graph network that considers both POI- and prototype-level neighbors, resulting in improved POI representations. Our bi-level structure learning scheme is more robust to data noise and incompleteness, and improves the exploration ability for recommendation by alleviating sparsity issues. Experimental results on three real-world datasets demonstrate the superiority of our model over existing state-of-the-art methods, with a significant improvement in recommendation accuracy and exploration performance.
Deep generative models have achieved tremendous success in structure-based drug design in recent years, especially for generating 3D ligand molecules that bind to specific protein pocket. Notably, diffusion models have transformed ligand generation by providing exceptional quality and creativity. However, traditional diffusion models are restricted by their conventional learning objectives, which limit their broader applicability. In this work, we propose a new framework FlowSBDD, which is based on rectified flow model, allows us to flexibly incorporate additional loss to optimize specific target and introduce additional condition either as an extra input condition or replacing the initial Gaussian distribution. Extensive experiments on CrossDocked2020 show that our approach could achieve state-of-the-art performance on generating high-affinity molecules while maintaining proper molecular properties without specifically designing binding site, with up to -8.50 Avg. Vina Dock score and 75.0% Diversity.
Human preference plays a crucial role in the refinement of large language models (LLMs). However, collecting human preference feedback is costly and most existing datasets neglect the correlation between personalization and preferences. To address this issue, we introduce Fair-PP, a synthetic dataset of personalized preferences targeting social equity, derived from real-world social survey data, which includes 28 social groups, 98 equity topics, and 5 personal preference dimensions. Leveraging GPT-4o-mini, we engage in role-playing based on seven representative persona portrayals guided by existing social survey data, yielding a total of 238,623 preference records. Through Fair-PP, we also contribute (i) An automated framework for generating preference data, along with a more fine-grained dataset of personalized preferences; (ii) analysis of the positioning of the existing mainstream LLMs across five major global regions within the personalized preference space; and (iii) a sample reweighting method for personalized preference alignment, enabling alignment with a target persona while maximizing the divergence from other personas. Empirical experiments show our method outperforms the baselines.
Heterogeneous graph neural networks (HGNNs) have been blossoming in recent years, but the unique data processing and evaluation setups used by each work obstruct a full understanding of their advancements. In this work, we present a systematical reproduction of 12 recent HGNNs by using their official codes, datasets, settings, and hyperparameters, revealing surprising findings about the progress of HGNNs. We find that the simple homogeneous GNNs, e.g., GCN and GAT, are largely underestimated due to improper settings. GAT with proper inputs can generally match or outperform all existing HGNNs across various scenarios. To facilitate robust and reproducible HGNN research, we construct the Heterogeneous Graph Benchmark (HGB), consisting of 11 diverse datasets with three tasks. HGB standardizes the process of heterogeneous graph data splits, feature processing, and performance evaluation. Finally, we introduce a simple but very strong baseline Simple-HGN--which significantly outperforms all previous models on HGB--to accelerate the advancement of HGNNs in the future.
Graph Contrastive Learning (GCL) establishes a new paradigm for learning graph representations without human annotations. Although remarkable progress has been witnessed recently, the success behind GCL is still left somewhat mysterious. In this work, we first identify several critical design considerations within a general GCL paradigm, including augmentation functions, contrasting modes, contrastive objectives, and negative mining techniques. Then, to understand the interplay of different GCL components, we conduct extensive, controlled experiments over a set of benchmark tasks on datasets across various domains. Our empirical studies suggest a set of general receipts for effective GCL, e.g., simple topology augmentations that produce sparse graph views bring promising performance improvements; contrasting modes should be aligned with the granularities of end tasks. In addition, to foster future research and ease the implementation of GCL algorithms, we develop an easy-to-use library PyGCL, featuring modularized CL components, standardized evaluation, and experiment management. We envision this work to provide useful empirical evidence of effective GCL algorithms and offer several insights for future research.
Multiview network embedding aims at projecting nodes in the network to low-dimensional vectors, while preserving their multiple relations and attribute information. Contrastive learning approaches have shown promising performance in this task. However, they neglect the semantic consistency between fused and view representations and have difficulty in modeling complementary information between different views. To deal with these deficiencies, this work presents a novel Contrastive leaRning framEwork for Multiview network Embedding (CREME). In our work, different views can be obtained based on the various relations among nodes. Then, we generate view embeddings via proper view encoders and utilize an attentive multiview aggregator to fuse these representations. Particularly, we design two collaborative contrastive objectives, view fusion InfoMax and inter-view InfoMin, to train the model in a self-supervised manner. The former objective distills information from embeddings generated from different views, while the latter captures complementary information among views to promote distinctive view embeddings. We also show that the two objectives can be unified into one objective for model training. Extensive experiments on three real-world datasets demonstrate that our proposed CREME is able to consistently outperform state-of-the-art methods.
Recently, Deep Neural Networks (DNNs) have made remarkable progress for text classification, which, however, still require a large number of labeled data. To train high-performing models with the minimal annotation cost, active learning is proposed to select and label the most informative samples, yet it is still challenging to measure informativeness of samples used in DNNs. In this paper, inspired by piece-wise linear interpretability of DNNs, we propose a novel Active Learning with DivErse iNterpretations (ALDEN) approach. With local interpretations in DNNs, ALDEN identifies linearly separable regions of samples. Then, it selects samples according to their diversity of local interpretations and queries their labels. To tackle the text classification problem, we choose the word with the most diverse interpretations to represent the whole sentence. Extensive experiments demonstrate that ALDEN consistently outperforms several state-of-the-art deep active learning methods.
Partial differential equations (PDEs) that fit scientific data can represent physical laws with explainable mechanisms for various mathematically-oriented subjects, such as physics and finance. The data-driven discovery of PDEs from scientific data thrives as a new attempt to model complex phenomena in nature, but the effectiveness of current practice is typically limited by the scarcity of data and the complexity of phenomena. Especially, the discovery of PDEs with highly nonlinear coefficients from low-quality data remains largely under-addressed. To deal with this challenge, we propose a novel physics-guided learning method, which can not only encode observation knowledge such as initial and boundary conditions but also incorporate the basic physical principles and laws to guide the model optimization. We theoretically show that our proposed method strictly reduces the coefficient estimation error of existing baselines, and is also robust against noise. Extensive experiments show that the proposed method is more robust against data noise, and can reduce the estimation error by a large margin. Moreover, all the PDEs in the experiments are correctly discovered, and for the first time we are able to discover three-dimensional PDEs with highly nonlinear coefficients.
Graph embedding, aiming to learn low-dimensional representations (aka. embeddings) of nodes, has received significant attention recently. Recent years have witnessed a surge of efforts made on static graphs, among which Graph Convolutional Network (GCN) has emerged as an effective class of models. However, these methods mainly focus on the static graph embedding. In this work, we propose an efficient dynamic graph embedding approach, Dynamic Graph Convolutional Network (DyGCN), which is an extension of GCN-based methods. We naturally generalizes the embedding propagation scheme of GCN to dynamic setting in an efficient manner, which is to propagate the change along the graph to update node embeddings. The most affected nodes are first updated, and then their changes are propagated to the further nodes and leads to their update. Extensive experiments conducted on various dynamic graphs demonstrate that our model can update the node embeddings in a time-saving and performance-preserving way.
Graphs are widely used to describe real-world objects and their interactions. Graph Neural Networks (GNNs) as a de facto model for analyzing graphstructured data, are highly sensitive to the quality of the given graph structures. Therefore, noisy or incomplete graphs often lead to unsatisfactory representations and prevent us from fully understanding the mechanism underlying the system. In pursuit of an optimal graph structure for downstream tasks, recent studies have sparked an effort around the central theme of Graph Structure Learning (GSL), which aims to jointly learn an optimized graph structure and corresponding graph representations. In the presented survey, we broadly review recent progress in GSL methods. Specifically, we first formulate a general pipeline of GSL and review state-of-the-art methods classified by the way of modeling graph structures, followed by applications of GSL across domains. Finally, we point out some issues in current studies and discuss future directions.
Credit scoring is a major application of machine learning for financial institutions to decide whether to approve or reject a credit loan. For sake of reliability, it is necessary for credit scoring models to be both accurate and globally interpretable. Simple classifiers, e.g., Logistic Regression (LR), are white-box models, but not powerful enough to model complex nonlinear interactions among features. Fortunately, automatic feature crossing is a promising way to find cross features to make simple classifiers to be more accurate without heavy handcrafted feature engineering. However, credit scoring is usually based on different aspects of users, and the data usually contains hundreds of feature fields. This makes existing automatic feature crossing methods not efficient for credit scoring. In this work, we find local piece-wise interpretations in Deep Neural Networks (DNNs) of a specific feature are usually inconsistent in different samples, which is caused by feature interactions in the hidden layers. Accordingly, we can design an automatic feature crossing method to find feature interactions in DNN, and use them as cross features in LR. We give definition of the interpretation inconsistency in DNN, based on which a novel feature crossing method for credit scoring prediction called DNN2LR is proposed. Apparently, the final model, i.e., a LR model empowered with cross features, generated by DNN2LR is a white-box model. Extensive experiments have been conducted on both public and business datasets from real-world credit scoring applications. Experimental shows that, DNN2LR can outperform the DNN model, as well as several feature crossing methods. Moreover, comparing with the state-of-the-art feature crossing methods, i.e., AutoCross, DNN2LR can accelerate the speed for feature crossing by about 10 to 40 times on datasets with large numbers of feature fields.
The next location recommendation is at the core of various location-based applications. Current state-of-the-art models have attempted to solve spatial sparsity with hierarchical gridding and model temporal relation with explicit time intervals, while some vital questions remain unsolved. Non-adjacent locations and non-consecutive visits provide non-trivial correlations for understanding a user's behavior but were rarely considered. To aggregate all relevant visits from user trajectory and recall the most plausible candidates from weighted representations, here we propose a Spatio-Temporal Attention Network (STAN) for location recommendation. STAN explicitly exploits relative spatiotemporal information of all the check-ins with self-attention layers along the trajectory. This improvement allows a point-to-point interaction between non-adjacent locations and non-consecutive check-ins with explicit spatiotemporal effect. STAN uses a bi-layer attention architecture that firstly aggregates spatiotemporal correlation within user trajectory and then recalls the target with consideration of personalized item frequency (PIF). By visualization, we show that STAN is in line with the above intuition. Experimental results unequivocally show that our model outperforms the existing state-of-the-art methods by 9-17%.
Click-Through Rate (CTR) prediction, whose aim is to predict the probability of whether a user will click on an item, is an essential task for many online applications. Due to the nature of data sparsity and high dimensionality of CTR prediction, a key to making effective prediction is to model high-order feature interaction. An efficient way to do this is to perform inner product of feature embeddings with self-attentive neural networks. To better model complex feature interaction, in this paper we propose a novel DisentanglEd Self-atTentIve NEtwork (DESTINE) framework for CTR prediction that explicitly decouples the computation of unary feature importance from pairwise interaction. Specifically, the unary term models the general importance of one feature on all other features, whereas the pairwise interaction term contributes to learning the pure impact for each feature pair. We conduct extensive experiments using two real-world benchmark datasets. The results show that DESTINE not only maintains computational efficiency but achieves consistent improvements over state-of-the-art baselines.
This paper studies active learning (AL) on graphs, whose purpose is to discover the most informative nodes to maximize the performance of graph neural networks (GNNs). Previously, most graph AL methods focus on learning node representations from a carefully selected labeled dataset with large amount of unlabeled data neglected. Motivated by the success of contrastive learning (CL), we propose a novel paradigm that seamlessly integrates graph AL with CL. While being able to leverage the power of abundant unlabeled data in a self-supervised manner, nodes selected by AL further provide semantic information that can better guide representation learning. Besides, previous work measures the informativeness of nodes without considering the neighborhood propagation scheme of GNNs, so that noisy nodes may be selected. We argue that due to the smoothing nature of GNNs, the central nodes from homophilous subgraphs should benefit the model training most. To this end, we present a minimax selection scheme that explicitly harnesses neighborhood information and discover homophilous subgraphs to facilitate active selection. Comprehensive, confounding-free experiments on five public datasets demonstrate the superiority of our method over state-of-the-arts.
For sake of reliability, it is necessary for models in real-world applications to be both powerful and globally interpretable. Simple classifiers, e.g., Logistic Regression (LR), are globally interpretable, but not powerful enough to model complex nonlinear interactions among features in tabular data. Meanwhile, Deep Neural Networks (DNNs) have shown great effectiveness for modeling tabular data, but is not globally interpretable. In this work, we find local piece-wise interpretations in DNN of a specific feature are usually inconsistent in different samples, which is caused by feature interactions in the hidden layers. Accordingly, we can design an automatic feature crossing method to find feature interactions in DNN, and use them as cross features in LR. We give definition of the interpretation inconsistency in DNN, based on which a novel feature crossing method called DNN2LR is proposed. Extensive experiments have been conducted on four public datasets and two real-world datasets. The final model, i.e., a LR model empowered with cross features, generated by DNN2LR can outperform the complex DNN model, as well as several state-of-the-art feature crossing methods. The experimental results strongly verify the effectiveness and efficiency of DNN2LR, especially on real-world datasets with large numbers of feature fields.
In recent years, substantial progress has been made on Graph Convolutional Networks (GCNs). However, the computing of GCN usually requires a large memory space for keeping the entire graph. In consequence, GCN is not flexible enough, especially for large scale graphs in complex real-world applications. Fortunately, methods based on Matrix Factorization (MF) naturally support constructing mini-batches, and thus are more friendly to distributed computing compared with GCN. Accordingly, in this paper, we analyze the connections between GCN and MF, and simplify GCN as matrix factorization with unitization and co-training. Furthermore, under the guidance of our analysis, we propose an alternative model to GCN named Unitized and Co-training Matrix Factorization (UCMF). Extensive experiments have been conducted on several real-world datasets. On the task of semi-supervised node classification, the experimental results illustrate that UCMF achieves similar or superior performances compared with GCN. Meanwhile, distributed UCMF significantly outperforms distributed GCN methods, which shows that UCMF can greatly benefit large scale and complex real-world applications. Moreover, we have also conducted experiments on a typical task of graph embedding, i.e., community detection, and the proposed UCMF model outperforms several representative graph embedding models.
Graph representation learning nowadays becomes fundamental in analyzing graph-structured data. Inspired by recent success of contrastive methods, in this paper, we propose a novel framework for unsupervised graph representation learning by leveraging a contrastive objective at the node level. Specifically, we generate two graph views by corruption and learn node representations by maximizing the agreement of node representations in these two views. To provide diverse node contexts for the contrastive objective, we propose a hybrid scheme for generating graph views on both structure and attribute levels. Besides, we provide theoretical justification behind our motivation from two perspectives, mutual information and the classical triplet loss. We perform empirical experiments on both transductive and inductive learning tasks using a variety of real-world datasets. Experimental experiments demonstrate that despite its simplicity, our proposed method consistently outperforms existing state-of-the-art methods by large margins. Moreover, our unsupervised method even surpasses its supervised counterparts on transductive tasks, demonstrating its great potential in real-world applications.
Variational inference algorithms such as belief propagation have had tremendous impact on our ability to learn and use graphical models, and give many insights for developing or understanding exact and approximate inference. However, variational approaches have not been widely adoped for decision making in graphical models, often formulated through influence diagrams and including both centralized and decentralized (or multi-agent) decisions. In this work, we present a general variational framework for solving structured cooperative decision-making problems, use it to propose several belief propagation-like algorithms, and analyze them both theoretically and empirically.