David Wipf

Yuxin Wang, Quan Gan, Xipeng Qiu et al.

Hypergraphs are a powerful abstraction for representing higher-order interactions between entities of interest. To exploit these relationships in making downstream predictions, a variety of hypergraph neural network architectures have recently been proposed, in large part building upon precursors from the more traditional graph neural network (GNN) literature. Somewhat differently, in this paper we begin by presenting an expressive family of parameterized, hypergraph-regularized energy functions. We then demonstrate how minimizers of these energies effectively serve as node embeddings that, when paired with a parameterized classifier, can be trained end-to-end via a supervised bilevel optimization process. Later, we draw parallels between the implicit architecture of the predictive models emerging from the proposed bilevel hypergraph optimization, and existing GNN architectures in common use. Empirically, we demonstrate state-of-the-art results on various hypergraph node classification benchmarks. Code is available at https://github.com/yxzwang/PhenomNN.

Yuxin Wang, Xiannian Hu, Quan Gan et al.

Graph neural networks (GNNs) for link prediction can loosely be divided into two broad categories. First, \emph{node-wise} architectures pre-compute individual embeddings for each node that are later combined by a simple decoder to make predictions. While extremely efficient at inference time, model expressiveness is limited such that isomorphic nodes contributing to candidate edges may not be distinguishable, compromising accuracy. In contrast, \emph{edge-wise} methods rely on the formation of edge-specific subgraph embeddings to enrich the representation of pair-wise relationships, disambiguating isomorphic nodes to improve accuracy, but with increased model complexity. To better navigate this trade-off, we propose a novel GNN architecture whereby the \emph{forward pass} explicitly depends on \emph{both} positive (as is typical) and negative (unique to our approach) edges to inform more flexible, yet still cheap node-wise embeddings. This is achieved by recasting the embeddings themselves as minimizers of a forward-pass-specific energy function that favors separation of positive and negative samples. Notably, this energy is distinct from the actual training loss shared by most existing link prediction models, where contrastive pairs only influence the \textit{backward pass}. As demonstrated by extensive empirical evaluations, the resulting architecture retains the inference speed of node-wise models, while producing competitive accuracy with edge-wise alternatives. We released our code at https://github.com/yxzwang/SubmissionverOfYinYanGNN.

Kounianhua Du, Weinan Zhang, Ruiwen Zhou et al.

Prediction over tabular data is an essential and fundamental problem in many important downstream tasks. However, existing methods either take a data instance of the table independently as input or do not fully utilize the multi-rows features and labels to directly change and enhance the target data representations. In this paper, we propose to 1) construct a hypergraph from relevant data instance retrieval to model the cross-row and cross-column patterns of those instances, and 2) perform message Propagation to Enhance the target data instance representation for Tabular prediction tasks. Specifically, our specially-designed message propagation step benefits from 1) fusion of label and features during propagation, and 2) locality-aware high-order feature interactions. Experiments on two important tabular data prediction tasks validate the superiority of the proposed PET model against other baselines. Additionally, we demonstrate the effectiveness of the model components and the feature enhancement ability of PET via various ablation studies and visualizations. The code is included in https://github.com/KounianhuaDu/PET.

Qitian Wu, Wentao Zhao, Zenan Li et al.

Graph neural networks have been extensively studied for learning with inter-connected data. Despite this, recent evidence has revealed GNNs' deficiencies related to over-squashing, heterophily, handling long-range dependencies, edge incompleteness and particularly, the absence of graphs altogether. While a plausible solution is to learn new adaptive topology for message passing, issues concerning quadratic complexity hinder simultaneous guarantees for scalability and precision in large networks. In this paper, we introduce a novel all-pair message passing scheme for efficiently propagating node signals between arbitrary nodes, as an important building block for a pioneering Transformer-style network for node classification on large graphs, dubbed as \textsc{NodeFormer}. Specifically, the efficient computation is enabled by a kernerlized Gumbel-Softmax operator that reduces the algorithmic complexity to linearity w.r.t. node numbers for learning latent graph structures from large, potentially fully-connected graphs in a differentiable manner. We also provide accompanying theory as justification for our design. Extensive experiments demonstrate the promising efficacy of the method in various tasks including node classification on graphs (with up to 2M nodes) and graph-enhanced applications (e.g., image classification) where input graphs are missing.

Qitian Wu, Chenxiao Yang, Wentao Zhao et al.

Real-world data generation often involves complex inter-dependencies among instances, violating the IID-data hypothesis of standard learning paradigms and posing a challenge for uncovering the geometric structures for learning desired instance representations. To this end, we introduce an energy constrained diffusion model which encodes a batch of instances from a dataset into evolutionary states that progressively incorporate other instances' information by their interactions. The diffusion process is constrained by descent criteria w.r.t.~a principled energy function that characterizes the global consistency of instance representations over latent structures. We provide rigorous theory that implies closed-form optimal estimates for the pairwise diffusion strength among arbitrary instance pairs, which gives rise to a new class of neural encoders, dubbed as DIFFormer (diffusion-based Transformers), with two instantiations: a simple version with linear complexity for prohibitive instance numbers, and an advanced version for learning complex structures. Experiments highlight the wide applicability of our model as a general-purpose encoder backbone with superior performance in various tasks, such as node classification on large graphs, semi-supervised image/text classification, and spatial-temporal dynamics prediction.

Yongyi Yang, Zengfeng Huang, David Wipf

Deep learning models such as the Transformer are often constructed by heuristics and experience. To provide a complementary foundation, in this work we study the following problem: Is it possible to find an energy function underlying the Transformer model, such that descent steps along this energy correspond with the Transformer forward pass? By finding such a function, we can view Transformers as the unfolding of an interpretable optimization process across iterations. This unfolding perspective has been frequently adopted in the past to elucidate more straightforward deep models such as MLPs and CNNs; however, it has thus far remained elusive obtaining a similar equivalence for more complex models with self-attention mechanisms like the Transformer. To this end, we first outline several major obstacles before providing companion techniques to at least partially address them, demonstrating for the first time a close association between energy function minimization and deep layers with self-attention. This interpretation contributes to our intuition and understanding of Transformers, while potentially laying the ground-work for new model designs.

Jian Yao, Yuxin Hong, Chiyu Wang et al.

Amodal perception requires inferring the full shape of an object that is partially occluded. This task is particularly challenging on two levels: (1) it requires more information than what is contained in the instant retina or imaging sensor, (2) it is difficult to obtain enough well-annotated amodal labels for supervision. To this end, this paper develops a new framework of Self-supervised amodal Video object segmentation (SaVos). Our method efficiently leverages the visual information of video temporal sequences to infer the amodal mask of objects. The key intuition is that the occluded part of an object can be explained away if that part is visible in other frames, possibly deformed as long as the deformation can be reasonably learned. Accordingly, we derive a novel self-supervised learning paradigm that efficiently utilizes the visible object parts as the supervision to guide the training on videos. In addition to learning type prior to complete masks for known types, SaVos also learns the spatiotemporal prior, which is also useful for the amodal task and could generalize to unseen types. The proposed framework achieves the state-of-the-art performance on the synthetic amodal segmentation benchmark FISHBOWL and the real world benchmark KINS-Video-Car. Further, it lends itself well to being transferred to novel distributions using test-time adaptation, outperforming existing models even after the transfer to a new distribution.

Yijia Zheng, Tong He, Yixuan Qiu et al.

Although the variational autoencoder (VAE) and its conditional extension (CVAE) are capable of state-of-the-art results across multiple domains, their precise behavior is still not fully understood, particularly in the context of data (like images) that lie on or near a low-dimensional manifold. For example, while prior work has suggested that the globally optimal VAE solution can learn the correct manifold dimension, a necessary (but not sufficient) condition for producing samples from the true data distribution, this has never been rigorously proven. Moreover, it remains unclear how such considerations would change when various types of conditioning variables are introduced, or when the data support is extended to a union of manifolds (e.g., as is likely the case for MNIST digits and related). In this work, we address these points by first proving that VAE global minima are indeed capable of recovering the correct manifold dimension. We then extend this result to more general CVAEs, demonstrating practical scenarios whereby the conditioning variables allow the model to adaptively learn manifolds of varying dimension across samples. Our analyses, which have practical implications for various CVAE design choices, are also supported by numerical results on both synthetic and real-world datasets.

Hongjoon Ahn, Yongyi Yang, Quan Gan et al.

Heterogeneous graph neural networks (GNNs) achieve strong performance on node classification tasks in a semi-supervised learning setting. However, as in the simpler homogeneous GNN case, message-passing-based heterogeneous GNNs may struggle to balance between resisting the oversmoothing that may occur in deep models, and capturing long-range dependencies of graph structured data. Moreover, the complexity of this trade-off is compounded in the heterogeneous graph case due to the disparate heterophily relationships between nodes of different types. To address these issues, we propose a novel heterogeneous GNN architecture in which layers are derived from optimization steps that descend a novel relation-aware energy function. The corresponding minimizer is fully differentiable with respect to the energy function parameters, such that bilevel optimization can be applied to effectively learn a functional form whose minimum provides optimal node representations for subsequent classification tasks. In particular, this methodology allows us to model diverse heterophily relationships between different node types while avoiding oversmoothing effects. Experimental results on 8 heterogeneous graph benchmarks demonstrates that our proposed method can achieve competitive node classification accuracy

Kezhao Huang, Haitian Jiang, Minjie Wang et al.

A key performance bottleneck when training graph neural network (GNN) models on large, real-world graphs is loading node features onto a GPU. Due to limited GPU memory, expensive data movement is necessary to facilitate the storage of these features on alternative devices with slower access (e.g. CPU memory). Moreover, the irregularity of graph structures contributes to poor data locality which further exacerbates the problem. Consequently, existing frameworks capable of efficiently training large GNN models usually incur a significant accuracy degradation because of the currently-available shortcuts involved. To address these limitations, we instead propose FreshGNN, a general-purpose GNN mini-batch training framework that leverages a historical cache for storing and reusing GNN node embeddings instead of re-computing them through fetching raw features at every iteration. Critical to its success, the corresponding cache policy is designed, using a combination of gradient-based and staleness criteria, to selectively screen those embeddings which are relatively stable and can be cached, from those that need to be re-computed to reduce estimation errors and subsequent downstream accuracy loss. When paired with complementary system enhancements to support this selective historical cache, FreshGNN is able to accelerate the training speed on large graph datasets such as ogbn-papers100M and MAG240M by 3.4x up to 20.5x and reduce the memory access by 59%, with less than 1% influence on test accuracy.

Jiuhai Chen, Jonas Mueller, Vassilis N. Ioannidis et al.

Graph Neural Networks (GNNs) with numerical node features and graph structure as inputs have demonstrated superior performance on various supervised learning tasks with graph data. However the numerical node features utilized by GNNs are commonly extracted from raw data which is of text or tabular (numeric/categorical) type in most real-world applications. The best models for such data types in most standard supervised learning settings with IID (non-graph) data are not simple neural network layers and thus are not easily incorporated into a GNN. Here we propose a robust stacking framework that fuses graph-aware propagation with arbitrary models intended for IID data, which are ensembled and stacked in multiple layers. Our layer-wise framework leverages bagging and stacking strategies to enjoy strong generalization, in a manner which effectively mitigates label leakage and overfitting. Across a variety of graph datasets with tabular/text node features, our method achieves comparable or superior performance relative to both tabular/text and graph neural network models, as well as existing state-of-the-art hybrid strategies that combine the two.

Jiarui Jin, Yangkun Wang, Weinan Zhang et al.

Graph Neural Networks (GNNs), originally proposed for node classification, have also motivated many recent works on edge prediction (a.k.a., link prediction). However, existing methods lack elaborate design regarding the distinctions between two tasks that have been frequently overlooked: (i) edges only constitute the topology in the node classification task but can be used as both the topology and the supervisions (i.e., labels) in the edge prediction task; (ii) the node classification makes prediction over each individual node, while the edge prediction is determinated by each pair of nodes. To this end, we propose a novel edge prediction paradigm named Edge-aware Message PassIng neuRal nEtworks (EMPIRE). Concretely, we first introduce an edge splitting technique to specify use of each edge where each edge is solely used as either the topology or the supervision (named as topology edge or supervision edge). We then develop a new message passing mechanism that generates the messages to source nodes (through topology edges) being aware of target nodes (through supervision edges). In order to emphasize the differences between pairs connected by supervision edges and pairs unconnected, we further weight the messages to highlight the relative ones that can reflect the differences. In addition, we design a novel negative node-pair sampling trick that efficiently samples 'hard' negative instances in the supervision instances, and can significantly improve the performance. Experimental results verify that the proposed method can significantly outperform existing state-of-the-art models regarding the edge prediction task on multiple homogeneous and heterogeneous graph datasets.

Haitian Jiang, Renjie Liu, Zengfeng Huang et al.

Among the many variants of graph neural network (GNN) architectures capable of modeling data with cross-instance relations, an important subclass involves layers designed such that the forward pass iteratively reduces a graph-regularized energy function of interest. In this way, node embeddings produced at the output layer dually serve as both predictive features for solving downstream tasks (e.g., node classification) and energy function minimizers that inherit transparent, exploitable inductive biases and interpretability. However, scaling GNN architectures constructed in this way remains challenging, in part because the convergence of the forward pass may involve models with considerable depth. To tackle this limitation, we propose a sampling-based energy function and scalable GNN layers that iteratively reduce it, guided by convergence guarantees in certain settings. We also instantiate a full GNN architecture based on these designs, and the model achieves competitive accuracy and scalability when applied to the largest publicly-available node classification benchmark exceeding 1TB in size. Our source code is available at https://github.com/haitian-jiang/MuseGNN.

Yixuan He, Gesine Reinert, David Wipf et al.

The angular synchronization problem aims to accurately estimate (up to a constant additive phase) a set of unknown angles $θ_1, \dots, θ_n\in[0, 2π)$ from $m$ noisy measurements of their offsets $θ_i-θ_j \;\mbox{mod} \; 2π.$ Applications include, for example, sensor network localization, phase retrieval, and distributed clock synchronization. An extension of the problem to the heterogeneous setting (dubbed $k$-synchronization) is to estimate $k$ groups of angles simultaneously, given noisy observations (with unknown group assignment) from each group. Existing methods for angular synchronization usually perform poorly in high-noise regimes, which are common in applications. In this paper, we leverage neural networks for the angular synchronization problem, and its heterogeneous extension, by proposing GNNSync, a theoretically-grounded end-to-end trainable framework using directed graph neural networks. In addition, new loss functions are devised to encode synchronization objectives. Experimental results on extensive data sets demonstrate that GNNSync attains competitive, and often superior, performance against a comprehensive set of baselines for the angular synchronization problem and its extension, validating the robustness of GNNSync even at high noise levels.

Qitian Wu, David Wipf, Junchi Yan

Learning representations for structured data with certain geometries (e.g., observed or unobserved) is a fundamental challenge, wherein message passing neural networks (MPNNs) have become a de facto class of model solutions. In this paper, inspired by physical systems, we propose an energy-constrained diffusion model, which integrates the inductive bias of diffusion on manifolds with layer-wise constraints of energy minimization. We identify that the diffusion operators have a one-to-one correspondence with the energy functions implicitly descended by the diffusion process, and the finite-difference iteration for solving the energy-constrained diffusion system induces the propagation layers of various types of MPNNs operating on observed or latent structures. This leads to a unified mathematical framework for common neural architectures whose computational flows can be cast as message passing (or its special case), including MLPs, GNNs, and Transformers. Building on these insights, we devise a new class of neural message passing models, dubbed diffusion-inspired Transformers (DIFFormer), whose global attention layers are derived from the principled energy-constrained diffusion framework. Across diverse datasets ranging from real-world networks to images, texts, and physical particles, we demonstrate that the new model achieves promising performance in scenarios where the data structures are observed (as a graph), partially observed, or entirely unobserved.

Qitian Wu, Kai Yang, Hengrui Zhang et al.

Learning representations on large graphs is a long-standing challenge due to the inter-dependence nature. Transformers recently have shown promising performance on small graphs thanks to its global attention for capturing all-pair interactions beyond observed structures. Existing approaches tend to inherit the spirit of Transformers in language and vision tasks, and embrace complicated architectures by stacking deep attention-based propagation layers. In this paper, we attempt to evaluate the necessity of adopting multi-layer attentions in Transformers on graphs, which considerably restricts the efficiency. Specifically, we analyze a generic hybrid propagation layer, comprised of all-pair attention and graph-based propagation, and show that multi-layer propagation can be reduced to one-layer propagation, with the same capability for representation learning. It suggests a new technical path for building powerful and efficient Transformers on graphs, particularly through simplifying model architectures without sacrificing expressiveness. As exemplified by this work, we propose a Simplified Single-layer Graph Transformers (SGFormer), whose main component is a single-layer global attention that scales linearly w.r.t. graph sizes and requires none of any approximation for accommodating all-pair interactions. Empirically, SGFormer successfully scales to the web-scale graph ogbn-papers100M, yielding orders-of-magnitude inference acceleration over peer Transformers on medium-sized graphs, and demonstrates competitiveness with limited labeled data.

Chenxiao Yang, Qitian Wu, David Wipf et al.

A long-standing goal in deep learning has been to characterize the learning behavior of black-box models in a more interpretable manner. For graph neural networks (GNNs), considerable advances have been made in formalizing what functions they can represent, but whether GNNs will learn desired functions during the optimization process remains less clear. To fill this gap, we study their training dynamics in function space. In particular, we find that the gradient descent optimization of GNNs implicitly leverages the graph structure to update the learned function, as can be quantified by a phenomenon which we call \emph{kernel-graph alignment}. We provide theoretical explanations for the emergence of this phenomenon in the overparameterized regime and empirically validate it on real-world GNNs. This finding offers new interpretable insights into when and why the learned GNN functions generalize, highlighting their limitations in heterophilic graphs. Practically, we propose a parameter-free algorithm that directly uses a sparse matrix (i.e. graph adjacency) to update the learned function. We demonstrate that this embarrassingly simple approach can be as effective as GNNs while being orders-of-magnitude faster.

Minjie Wang, Quan Gan, David Wipf et al.

Although RDBs store vast amounts of rich, informative data spread across interconnected tables, the progress of predictive machine learning models as applied to such tasks arguably falls well behind advances in other domains such as computer vision or natural language processing. This deficit stems, at least in part, from the lack of established/public RDB benchmarks as needed for training and evaluation purposes. As a result, related model development thus far often defaults to tabular approaches trained on ubiquitous single-table benchmarks, or on the relational side, graph-based alternatives such as GNNs applied to a completely different set of graph datasets devoid of tabular characteristics. To more precisely target RDBs lying at the nexus of these two complementary regimes, we explore a broad class of baseline models predicated on: (i) converting multi-table datasets into graphs using various strategies equipped with efficient subsampling, while preserving tabular characteristics; and (ii) trainable models with well-matched inductive biases that output predictions based on these input subgraphs. Then, to address the dearth of suitable public benchmarks and reduce siloed comparisons, we assemble a diverse collection of (i) large-scale RDB datasets and (ii) coincident predictive tasks. From a delivery standpoint, we operationalize the above four dimensions (4D) of exploration within a unified, scalable open-source toolbox called 4DBInfer. We conclude by presenting evaluations using 4DBInfer, the results of which highlight the importance of considering each such dimension in the design of RDB predictive models, as well as the limitations of more naive approaches such as simply joining adjacent tables. Our source code is released at https://github.com/awslabs/multi-table-benchmark .

Langzhou He, Junyou Zhu, Yue Zhou et al.

Agentic reinforcement learning trains large language models using multi-turn trajectories that interleave long reasoning traces with short environment-facing actions. Common policy-gradient methods, such as PPO and GRPO, treat each token in a trajectory equally, leading to uniform credit assignment. In this paper, we critically demonstrate that such uniform credit assignment largely misallocates token-level training signals. From an energy-based modeling perspective, we show that token-level training signals, quantified by their correlations with reward variance of different rollouts sampled from a given prompt, concentrate sharply on action tokens rather than reasoning tokens, even though action tokens account for only a small fraction of the trajectory. We refer to this phenomenon as the Action Bottleneck. Motivated by this observation, we propose an embarrassingly simple token reweighting approach, ActFocus, that downweights gradients on reasoning tokens, along with an additional energy-based redistribution mechanism that further increases the weights on action tokens with higher uncertainty. Across four environments and different model sizes, ActFocus consistently outperforms PPO and GRPO, yielding final-step gains of up to 65.2 and 63.7 percentage points, respectively, without any additional runtime or memory cost.

Yanbo Wang, Xiyuan Wang, Quan Gan et al.

We introduce Griffin, the first foundation model attemptation designed specifically for Relational Databases (RDBs). Unlike previous smaller models focused on single RDB tasks, Griffin unifies the data encoder and task decoder to handle diverse tasks. Additionally, we enhance the architecture by incorporating a cross-attention module and a novel aggregator. Griffin utilizes pretraining on both single-table and RDB datasets, employing advanced encoders for categorical, numerical, and metadata features, along with innovative components such as cross-attention modules and enhanced message-passing neural networks (MPNNs) to capture the complexities of relational data. Evaluated on large-scale, heterogeneous, and temporal graphs extracted from RDBs across various domains (spanning over 150 million nodes), Griffin demonstrates superior or comparable performance to individually trained models, excels in low-data scenarios, and shows strong transferability with similarity and diversity in pretraining across new datasets and tasks, highlighting its potential as a universally applicable foundation model for RDBs. Code available at https://github.com/yanxwb/Griffin.

Yuxin Wang, Botian Jiang, Yiran Guo et al.

Prior-Fitted Networks (PFNs) have recently been proposed to efficiently perform tabular classification tasks. Although they achieve good performance on small datasets, they encounter limitations with larger datasets. These limitations include significant memory consumption and increased computational complexity, primarily due to the impracticality of incorporating all training samples as inputs within these networks. To address these challenges, we investigate the fitting assumption for PFNs and input samples. Building on this understanding, we propose \textit{BoostPFN} designed to enhance the performance of these networks, especially for large-scale datasets. We also theoretically validate the convergence of BoostPFN and our empirical results demonstrate that the BoostPFN method can outperform standard PFNs with the same size of training samples in large datasets and achieve a significant acceleration in training times compared to other established baselines in the field, including widely-used Gradient Boosting Decision Trees (GBDTs), deep learning methods and AutoML systems. High performance is maintained for up to 50x of the pre-training size of PFNs, substantially extending the limit of training samples. Through this work, we address the challenges of efficiently handling large datasets via PFN-based models, paving the way for faster and more effective tabular data classification training and prediction process. Code is available at Github.

Xiangkun Hu, Tong He, David Wipf

Large language models in the past have typically relied on some form of reinforcement learning with human feedback (RLHF) to better align model responses with human preferences. However, because of oft-observed instabilities when implementing these RLHF pipelines, various reparameterization techniques have recently been introduced to sidestep the need for separately learning an RL reward model. Instead, directly fine-tuning for human preferences is achieved via the minimization of a single closed-form training objective, a process originally referred to as direct preference optimization (DPO) and followed by several notable descendants. Although effective in certain real-world settings, we introduce new evaluation criteria that serve to highlight unresolved shortcomings in the ability of existing DPO methods to interpolate between a pre-trained reference model and empirical measures of human preferences, as well as unavoidable trade-offs in how low- and high-quality responses are regularized and constraints are handled. Our insights then motivate an alternative DPO-like loss that provably mitigates these limitations. Empirical results serve to corroborate notable aspects of our analyses.

Amber Yijia Zheng, Tong He, Yixuan Qiu et al.

Bilevel optimization refers to scenarios whereby the optimal solution of a lower-level energy function serves as input features to an upper-level objective of interest. These optimal features typically depend on tunable parameters of the lower-level energy in such a way that the entire bilevel pipeline can be trained end-to-end. Although not generally presented as such, this paper demonstrates how a variety of graph learning techniques can be recast as special cases of bilevel optimization or simplifications thereof. In brief, building on prior work we first derive a more flexible class of energy functions that, when paired with various descent steps (e.g., gradient descent, proximal methods, momentum, etc.), form graph neural network (GNN) message-passing layers; critically, we also carefully unpack where any residual approximation error lies with respect to the underlying constituent message-passing functions. We then probe several simplifications of this framework to derive close connections with non-GNN-based graph learning approaches, including knowledge graph embeddings, various forms of label propagation, and efficient graph-regularized MLP models. And finally, we present supporting empirical results that demonstrate the versatility of the proposed bilevel lens, which we refer to as BloomGML, referencing that BiLevel Optimization Offers More Graph Machine Learning. Our code is available at https://github.com/amberyzheng/BloomGML. Let graph ML bloom.

Ning Li, Kounianhua Du, Han Zhang et al.

Relational databases (RDBs) have become the industry standard for storing massive and heterogeneous data. However, despite the widespread use of RDBs across various fields, the inherent structure of relational databases hinders their ability to benefit from flourishing deep learning methods. Previous research has primarily focused on exploiting the unary dependency among multiple tables in a relational database using the primary key - foreign key relationships, either joining multiple tables into a single table or constructing a graph among them, which leaves the implicit composite relations among different tables and a substantial potential of improvement for predictive modeling unexplored. In this paper, we propose SRP, a unified predictive modeling framework that synthesizes features using the unary dependency, retrieves related information to capture the composite dependency, and propagates messages across a constructed graph to learn adjacent patterns for prediction on relation databases. By introducing a new retrieval mechanism into RDB, SRP is designed to fully capture both the unary and the composite dependencies within a relational database, thereby enhancing the receptive field of tabular data prediction. In addition, we conduct a comprehensive analysis on the components of SRP, offering a nuanced understanding of model behaviors and practical guidelines for future applications. Extensive experiments on five real-world datasets demonstrate the effectiveness of SRP and its potential applicability in industrial scenarios. The code is released at https://github.com/NingLi670/SRP.

Yixuan He, Quan Gan, David Wipf et al.

Recovering global rankings from pairwise comparisons has wide applications from time synchronization to sports team ranking. Pairwise comparisons corresponding to matches in a competition can be construed as edges in a directed graph (digraph), whose nodes represent e.g. competitors with an unknown rank. In this paper, we introduce neural networks into the ranking recovery problem by proposing the so-called GNNRank, a trainable GNN-based framework with digraph embedding. Moreover, new objectives are devised to encode ranking upsets/violations. The framework involves a ranking score estimation approach, and adds an inductive bias by unfolding the Fiedler vector computation of the graph constructed from a learnable similarity matrix. Experimental results on extensive data sets show that our methods attain competitive and often superior performance against baselines, as well as showing promising transfer ability. Codes and preprocessed data are at: \url{https://github.com/SherylHYX/GNNRank}.

Yifan Xing, Tong He, Tianjun Xiao et al.

We propose a hierarchical graph neural network (GNN) model that learns how to cluster a set of images into an unknown number of identities using a training set of images annotated with labels belonging to a disjoint set of identities. Our hierarchical GNN uses a novel approach to merge connected components predicted at each level of the hierarchy to form a new graph at the next level. Unlike fully unsupervised hierarchical clustering, the choice of grouping and complexity criteria stems naturally from supervision in the training set. The resulting method, Hi-LANDER, achieves an average of 54% improvement in F-score and 8% increase in Normalized Mutual Information (NMI) relative to current GNN-based clustering algorithms. Additionally, state-of-the-art GNN-based methods rely on separate models to predict linkage probabilities and node densities as intermediate steps of the clustering process. In contrast, our unified framework achieves a seven-fold decrease in computational cost. We release our training and inference code at https://github.com/dmlc/dgl/tree/master/examples/pytorch/hilander.

Hengrui Zhang, Qitian Wu, Junchi Yan et al.

We introduce a conceptually simple yet effective model for self-supervised representation learning with graph data. It follows the previous methods that generate two views of an input graph through data augmentation. However, unlike contrastive methods that focus on instance-level discrimination, we optimize an innovative feature-level objective inspired by classical Canonical Correlation Analysis. Compared with other works, our approach requires none of the parameterized mutual information estimator, additional projector, asymmetric structures, and most importantly, negative samples which can be costly. We show that the new objective essentially 1) aims at discarding augmentation-variant information by learning invariant representations, and 2) can prevent degenerated solutions by decorrelating features in different dimensions. Our theoretical analysis further provides an understanding for the new objective which can be equivalently seen as an instantiation of the Information Bottleneck Principle under the self-supervised setting. Despite its simplicity, our method performs competitively on seven public graph datasets. The code is available at: https://github.com/hengruizhang98/CCA-SSG.

Yongyi Yang, Tang Liu, Yangkun Wang et al.

Despite the recent success of graph neural networks (GNN), common architectures often exhibit significant limitations, including sensitivity to oversmoothing, long-range dependencies, and spurious edges, e.g., as can occur as a result of graph heterophily or adversarial attacks. To at least partially address these issues within a simple transparent framework, we consider a new family of GNN layers designed to mimic and integrate the update rules of two classical iterative algorithms, namely, proximal gradient descent and iterative reweighted least squares (IRLS). The former defines an extensible base GNN architecture that is immune to oversmoothing while nonetheless capturing long-range dependencies by allowing arbitrary propagation steps. In contrast, the latter produces a novel attention mechanism that is explicitly anchored to an underlying end-to-end energy function, contributing stability with respect to edge uncertainty. When combined we obtain an extremely simple yet robust model that we evaluate across disparate scenarios including standardized benchmarks, adversarially-perturbated graphs, graphs with heterophily, and graphs involving long-range dependencies. In doing so, we compare against SOTA GNN approaches that have been explicitly designed for the respective task, achieving competitive or superior node classification accuracy. Our code is available at https://github.com/FFTYYY/TWIRLS.

Qipeng Guo, Zhijing Jin, Ziyu Wang et al.

Cycle-consistent training is widely used for jointly learning a forward and inverse mapping between two domains of interest without the cumbersome requirement of collecting matched pairs within each domain. In this regard, the implicit assumption is that there exists (at least approximately) a ground-truth bijection such that a given input from either domain can be accurately reconstructed from successive application of the respective mappings. But in many applications no such bijection can be expected to exist and large reconstruction errors can compromise the success of cycle-consistent training. As one important instance of this limitation, we consider practically-relevant situations where there exists a many-to-one or surjective mapping between domains. To address this regime, we develop a conditional variational autoencoder (CVAE) approach that can be viewed as converting surjective mappings to implicit bijections whereby reconstruction errors in both directions can be minimized, and as a natural byproduct, realistic output diversity can be obtained in the one-to-many direction. As theoretical motivation, we analyze a simplified scenario whereby minima of the proposed CVAE-based energy function align with the recovery of ground-truth surjective mappings. On the empirical side, we consider a synthetic image dataset with known ground-truth, as well as a real-world application involving natural language generation from knowledge graphs and vice versa, a prototypical surjective case. For the latter, our CVAE pipeline can capture such many-to-one mappings during cycle training while promoting textural diversity for graph-to-text tasks. Our code is available at github.com/QipengGuo/CycleGT *A condensed version of this paper has been accepted to AISTATS 2021. This version contains additional content and updates.

Qipeng Guo, Zhijing Jin, Xipeng Qiu et al.

Two important tasks at the intersection of knowledge graphs and natural language processing are graph-to-text (G2T) and text-to-graph (T2G) conversion. Due to the difficulty and high cost of data collection, the supervised data available in the two fields are usually on the magnitude of tens of thousands, for example, 18K in the WebNLG~2017 dataset after preprocessing, which is far fewer than the millions of data for other tasks such as machine translation. Consequently, deep learning models for G2T and T2G suffer largely from scarce training data. We present CycleGT, an unsupervised training method that can bootstrap from fully non-parallel graph and text data, and iteratively back translate between the two forms. Experiments on WebNLG datasets show that our unsupervised model trained on the same number of data achieves performance on par with several fully supervised models. Further experiments on the non-parallel GenWiki dataset verify that our method performs the best among unsupervised baselines. This validates our framework as an effective approach to overcome the data scarcity problem in the fields of G2T and T2G. Our code is available at https://github.com/QipengGuo/CycleGT.

Qingnan Fan, Jiaolong Yang, David Wipf et al.

Image smoothing represents a fundamental component of many disparate computer vision and graphics applications. In this paper, we present a unified unsupervised (label-free) learning framework that facilitates generating flexible and high-quality smoothing effects by directly learning from data using deep convolutional neural networks (CNNs). The heart of the design is the training signal as a novel energy function that includes an edge-preserving regularizer which helps maintain important yet potentially vulnerable image structures, and a spatially-adaptive Lp flattening criterion which imposes different forms of regularization onto different image regions for better smoothing quality. We implement a diverse set of image smoothing solutions employing the unified framework targeting various applications such as, image abstraction, pencil sketching, detail enhancement, texture removal and content-aware image manipulation, and obtain results comparable with or better than previous methods. Moreover, our method is extremely fast with a modern GPU (e.g, 200 fps for 1280x720 images). Our codes and model are released in https://github.com/fqnchina/ImageSmoothing.

Han Zhang, Quan Gan, David Wipf et al.

Relational databases are extensively utilized in a variety of modern information system applications, and they always carry valuable data patterns. There are a huge number of data mining or machine learning tasks conducted on relational databases. However, it is worth noting that there are limited machine learning models specifically designed for relational databases, as most models are primarily tailored for single table settings. Consequently, the prevalent approach for training machine learning models on data stored in relational databases involves performing feature engineering to merge the data from multiple tables into a single table and subsequently applying single table models. This approach not only requires significant effort in feature engineering but also destroys the inherent relational structure present in the data. To address these challenges, we propose a novel framework called Graph-based Feature Synthesis (GFS). GFS formulates the relational database as a heterogeneous graph, thereby preserving the relational structure within the data. By leveraging the inductive bias from single table models, GFS effectively captures the intricate relationships inherent in each table. Additionally, the whole framework eliminates the need for manual feature engineering. In the extensive experiment over four real-world multi-table relational databases, GFS outperforms previous methods designed for relational databases, demonstrating its superior performance.

Yanlin Zhang, Ning Li, Quan Gan et al.

Crafting effective features is a crucial yet labor-intensive and domain-specific task within machine learning pipelines. Fortunately, recent advancements in Large Language Models (LLMs) have shown promise in automating various data science tasks, including feature engineering. But despite this potential, evaluations thus far are primarily based on the end performance of a complete ML pipeline, providing limited insight into precisely how LLMs behave relative to human experts in feature engineering. To address this gap, we propose ELF-Gym, a framework for Evaluating LLM-generated Features. We curated a new dataset from historical Kaggle competitions, including 251 "golden" features used by top-performing teams. ELF-Gym then quantitatively evaluates LLM-generated features by measuring their impact on downstream model performance as well as their alignment with expert-crafted features through semantic and functional similarity assessments. This approach provides a more comprehensive evaluation of disparities between LLMs and human experts, while offering valuable insights into specific areas where LLMs may have room for improvement. For example, using ELF-Gym we empirically demonstrate that, in the best-case scenario, LLMs can semantically capture approximately 56% of the golden features, but at the more demanding implementation level this overlap drops to 13%. Moreover, in other cases LLMs may fail completely, particularly on datasets that require complex features, indicating broad potential pathways for improvement.

Jiaru Zou, Soumya Roy, Vinay Kumar Verma et al.

Process Reward Models (PRMs) have recently emerged as a powerful framework for enhancing the reasoning capabilities of large reasoning models (LRMs), particularly in the context of test-time scaling (TTS). However, their potential for supervising LRMs on tabular reasoning domains remains underexplored. Through detailed empirical analyses, we identify that existing PRMs, though widely adopted for supervising text-only reasoning steps, struggle with table-specific operations such as sub-table retrieval and schema interaction, leading to critical performance bottlenecks. To address this limitation, we propose TaTToo, a novel table-grounded PRM framework that (i) reasons explicitly over tabular reasoning steps and (ii) integrates tool-based verification to provide precise reward supervision. Concretely, we first design a scalable data curation pipeline that constructs over 60k high-quality step-level annotations by integrating table verification rationales with tool-based executions. Building on the collected data, we train TaTToo with a dual-stage paradigm: cold-start supervised fine-tuning to capture tool-use reasoning patterns, followed by reinforcement learning with tool-grounded reward shaping to align our model with table-based verification. We provide a comprehensive evaluation of the policy improvement induced by our newly designed PRM. Across 5 challenging tabular reasoning benchmarks covering numerical reasoning, fact-checking, and data analysis, TaTToo improves downstream policy LRMs by 30.9% at inference, surpasses strong PRM baselines such as Qwen-2.5-Math-PRM-72B with only 8B parameters, and demonstrates strong generalizability across diverse TTS strategies.

Chenxiao Yang, Cai Zhou, David Wipf et al.

Diffusion language models have recently emerged as a competitive alternative to autoregressive language models. Beyond next-token generation, they are more efficient and flexible by enabling parallel and any-order token generation. However, despite empirical successes, their computational power and fundamental limitations remain poorly understood. In this paper, we formally study whether non-autoregressive generation in Masked Diffusion Models (MDM) enables solving problems beyond the reach of Auto-Regressive Models (ARM). Our results show that MDM with sufficiently large context length is computationally universal with decoding steps matching the optimal parallel time complexity in PRAM. However, when controlling for other factors, MDM's flexibility to generate in any-order does not expand what ARM can already solve. To address this, we propose a new form of generation called any-process generation, which extends MDM with capabilities to remask, insert and delete tokens, allowing self-correction, length-variable editing, and adaptive parallelism. Theoretically and empirically, we demonstrate these capabilities enable scalability to significantly harder reasoning problems that are otherwise intractable for ARM and vanilla MDM. Additionally, they prove essential for generation tasks where objects naturally evolve through non-sequential processes, crucial for extending current LLMs beyond natural language to domains such as coding and science.

Xiangkun Hu, Lemin Kong, Tong He et al.

The generated responses of large language models (LLMs) are often fine-tuned to human preferences through a process called reinforcement learning from human feedback (RLHF). As RLHF relies on a challenging training sequence, whereby a separate reward model is independently learned and then later applied to LLM policy updates, ongoing research effort has targeted more straightforward alternatives. In this regard, direct preference optimization (DPO) and its many offshoots circumvent the need for a separate reward training step. Instead, through the judicious use of a reparameterization trick that induces an \textit{implicit} reward, DPO and related methods consolidate learning to the minimization of a single loss function. And yet despite demonstrable success in some real-world settings, we prove that DPO-based objectives are nonetheless subject to sub-optimal regularization and counter-intuitive interpolation behaviors, underappreciated artifacts of the reparameterizations upon which they are based. To this end, we introduce an \textit{explicit} preference optimization framework termed EXPO that requires no analogous reparameterization to achieve an implicit reward. Quite differently, we merely posit intuitively-appealing regularization factors from scratch that transparently avoid the potential pitfalls of key DPO variants, provably satisfying regularization desiderata that prior methods do not. Empirical results serve to corroborate our analyses and showcase the efficacy of EXPO.

Yin Lu, Xuening Zhu, Tong He et al.

Is there really much more to say about sparse autoencoders (SAEs)? Autoencoders in general, and SAEs in particular, represent deep architectures that are capable of modeling low-dimensional latent structure in data. Such structure could reflect, among other things, correlation patterns in large language model activations, or complex natural image manifolds. And yet despite the wide-ranging applicability, there have been relatively few changes to SAEs beyond the original recipe from decades ago, namely, standard deep encoder/decoder layers trained with a classical/deterministic sparse regularizer applied within the latent space. One possible exception is the variational autoencoder (VAE), which adopts a stochastic encoder module capable of producing sparse representations when applied to manifold data. In this work we formalize underappreciated weaknesses with both canonical SAEs, as well as analogous VAEs applied to similar tasks, and propose a hybrid alternative model that circumvents these prior limitations. In terms of theoretical support, we prove that global minima of our proposed model recover certain forms of structured data spread across a union of manifolds. Meanwhile, empirical evaluations on synthetic and real-world datasets substantiate the efficacy of our approach in accurately estimating underlying manifold dimensions and producing sparser latent representations without compromising reconstruction error. In general, we are able to exceed the performance of equivalent-capacity SAEs and VAEs, as well as recent diffusion models where applicable, within domains such as images and language model activation patterns.

Yixuan He, Aaron Sandel, David Wipf et al.

How can we identify groups of primate individuals which could be conjectured to drive social structure? To address this question, one of us has collected a time series of data for social interactions between chimpanzees. Here we use a network representation, leading to the task of combining these data into a time series of a single weighted network per time stamp, where different proximities should be given different weights reflecting their relative importance. We optimize these proximity-type weights in a principled way, using an innovative loss function which rewards structural consistency for consecutive time steps. The approach is empirically validated by carefully designed synthetic data. Using statistical tests, we provide a way of identifying groups of individuals that stay related for a significant length of time. Applying the approach to the chimpanzee data set, we detect cliques in the animal social network time series, which can be validated by real-world intuition from prior research and qualitative observations by chimpanzee experts.

Qitian Wu, Hengrui Zhang, Junchi Yan et al.

There is increasing evidence suggesting neural networks' sensitivity to distribution shifts, so that research on out-of-distribution (OOD) generalization comes into the spotlight. Nonetheless, current endeavors mostly focus on Euclidean data, and its formulation for graph-structured data is not clear and remains under-explored, given two-fold fundamental challenges: 1) the inter-connection among nodes in one graph, which induces non-IID generation of data points even under the same environment, and 2) the structural information in the input graph, which is also informative for prediction. In this paper, we formulate the OOD problem on graphs and develop a new invariant learning approach, Explore-to-Extrapolate Risk Minimization (EERM), that facilitates graph neural networks to leverage invariance principles for prediction. EERM resorts to multiple context explorers (specified as graph structure editers in our case) that are adversarially trained to maximize the variance of risks from multiple virtual environments. Such a design enables the model to extrapolate from a single observed environment which is the common case for node-level prediction. We prove the validity of our method by theoretically showing its guarantee of a valid OOD solution and further demonstrate its power on various real-world datasets for handling distribution shifts from artificial spurious features, cross-domain transfers and dynamic graph evolution.

Yongyi Yang, Tang Liu, Yangkun Wang et al.

It has been observed that message-passing graph neural networks (GNN) sometimes struggle to maintain a healthy balance between the efficient/scalable modeling of long-range dependencies across nodes while avoiding unintended consequences such oversmoothed node representations, sensitivity to spurious edges, or inadequate model interpretability. To address these and other issues, two separate strategies have recently been proposed, namely implicit and unfolded GNNs (that we abbreviate to IGNN and UGNN respectively). The former treats node representations as the fixed points of a deep equilibrium model that can efficiently facilitate arbitrary implicit propagation across the graph with a fixed memory footprint. In contrast, the latter involves treating graph propagation as unfolded descent iterations as applied to some graph-regularized energy function. While motivated differently, in this paper we carefully quantify explicit situations where the solutions they produce are equivalent and others where their properties sharply diverge. This includes the analysis of convergence, representational capacity, and interpretability. In support of this analysis, we also provide empirical head-to-head comparisons across multiple synthetic and public real-world node classification benchmarks. These results indicate that while IGNN is substantially more memory-efficient, UGNN models support unique, integrated graph attention mechanisms and propagation rules that can achieve strong node classification accuracy across disparate regimes such as adversarially-perturbed graphs, graphs with heterophily, and graphs involving long-range dependencies.

Jiuhai Chen, Jonas Mueller, Vassilis N. Ioannidis et al.

For supervised learning with tabular data, decision tree ensembles produced via boosting techniques generally dominate real-world applications involving iid training/test sets. However for graph data where the iid assumption is violated due to structured relations between samples, it remains unclear how to best incorporate this structure within existing boosting pipelines. To this end, we propose a generalized framework for iterating boosting with graph propagation steps that share node/sample information across edges connecting related samples. Unlike previous efforts to integrate graph-based models with boosting, our approach is anchored in a principled meta loss function such that provable convergence can be guaranteed under relatively mild assumptions. Across a variety of non-iid graph datasets with tabular node features, our method achieves comparable or superior performance than both tabular and graph neural network models, as well as existing hybrid strategies that combine the two. Beyond producing better predictive performance than recently proposed graph models, our proposed techniques are easy to implement, computationally more efficient, and enjoy stronger theoretical guarantees (which make our results more reproducible).

Yangkun Wang, Jiarui Jin, Weinan Zhang et al.

Graph neural networks (GNNs) and label propagation represent two interrelated modeling strategies designed to exploit graph structure in tasks such as node property prediction. The former is typically based on stacked message-passing layers that share neighborhood information to transform node features into predictive embeddings. In contrast, the latter involves spreading label information to unlabeled nodes via a parameter-free diffusion process, but operates independently of the node features. Given then that the material difference is merely whether features or labels are smoothed across the graph, it is natural to consider combinations of the two for improving performance. In this regard, it has recently been proposed to use a randomly-selected portion of the training labels as GNN inputs, concatenated with the original node features for making predictions on the remaining labels. This so-called label trick accommodates the parallel use of features and labels, and is foundational to many of the top-ranking submissions on the Open Graph Benchmark (OGB) leaderboard. And yet despite its wide-spread adoption, thus far there has been little attempt to carefully unpack exactly what statistical properties the label trick introduces into the training pipeline, intended or otherwise. To this end, we prove that under certain simplifying assumptions, the stochastic label trick can be reduced to an interpretable, deterministic training objective composed of two factors. The first is a data-fitting term that naturally resolves potential label leakage issues, while the second serves as a regularization factor conditioned on graph structure that adapts to graph size and connectivity. Later, we leverage this perspective to motivate a broader range of label trick use cases, and provide experiments to verify the efficacy of these extensions.

Yangkun Wang, Jiarui Jin, Weinan Zhang et al.

Over the past few years, graph neural networks (GNN) and label propagation-based methods have made significant progress in addressing node classification tasks on graphs. However, in addition to their reliance on elaborate architectures and algorithms, there are several key technical details that are frequently overlooked, and yet nonetheless can play a vital role in achieving satisfactory performance. In this paper, we first summarize a series of existing tricks-of-the-trade, and then propose several new ones related to label usage, loss function formulation, and model design that can significantly improve various GNN architectures. We empirically evaluate their impact on final node classification accuracy by conducting ablation studies and demonstrate consistently-improved performance, often to an extent that outweighs the gains from more dramatic changes in the underlying GNN architecture. Notably, many of the top-ranked models on the Open Graph Benchmark (OGB) leaderboard and KDDCUP 2021 Large-Scale Challenge MAG240M-LSC benefit from these techniques we initiated.

Qingru Zhang, David Wipf, Quan Gan et al.

Graph neural networks (GNN) have recently emerged as a vehicle for applying deep network architectures to graph and relational data. However, given the increasing size of industrial datasets, in many practical situations the message passing computations required for sharing information across GNN layers are no longer scalable. Although various sampling methods have been introduced to approximate full-graph training within a tractable budget, there remain unresolved complications such as high variances and limited theoretical guarantees. To address these issues, we build upon existing work and treat GNN neighbor sampling as a multi-armed bandit problem but with a newly-designed reward function that introduces some degree of bias designed to reduce variance and avoid unstable, possibly-unbounded pay outs. And unlike prior bandit-GNN use cases, the resulting policy leads to near-optimal regret while accounting for the GNN training dynamics introduced by SGD. From a practical standpoint, this translates into lower variance estimates and competitive or superior test accuracy across several benchmarks.

Ziyu Wang, Bin Dai, David Wipf et al.

The recent, counter-intuitive discovery that deep generative models (DGMs) can frequently assign a higher likelihood to outliers has implications for both outlier detection applications as well as our overall understanding of generative modeling. In this work, we present a possible explanation for this phenomenon, starting from the observation that a model's typical set and high-density region may not conincide. From this vantage point we propose a novel outlier test, the empirical success of which suggests that the failure of existing likelihood-based outlier tests does not necessarily imply that the corresponding generative model is uncalibrated. We also conduct additional experiments to help disentangle the impact of low-level texture versus high-level semantics in differentiating outliers. In aggregate, these results suggest that modifications to the standard evaluation practices and benchmarks commonly applied in the literature are needed.

Bin Dai, Ziyu Wang, David Wipf

In narrow asymptotic settings Gaussian VAE models of continuous data have been shown to possess global optima aligned with ground-truth distributions. Even so, it is well known that poor solutions whereby the latent posterior collapses to an uninformative prior are sometimes obtained in practice. However, contrary to conventional wisdom that largely assigns blame for this phenomena on the undue influence of KL-divergence regularization, we will argue that posterior collapse is, at least in part, a direct consequence of bad local minima inherent to the loss surface of deep autoencoder networks. In particular, we prove that even small nonlinear perturbations of affine VAE decoder models can produce such minima, and in deeper models, analogous minima can force the VAE to behave like an aggressive truncation operator, provably discarding information along all latent dimensions in certain circumstances. Regardless, the underlying message here is not meant to undercut valuable existing explanations of posterior collapse, but rather, to refine the discussion and elucidate alternative risk factors that may have been previously underappreciated.

Kaixuan Wei, Jiaolong Yang, Ying Fu et al.

Removing undesirable reflections from a single image captured through a glass window is of practical importance to visual computing systems. Although state-of-the-art methods can obtain decent results in certain situations, performance declines significantly when tackling more general real-world cases. These failures stem from the intrinsic difficulty of single image reflection removal -- the fundamental ill-posedness of the problem, and the insufficiency of densely-labeled training data needed for resolving this ambiguity within learning-based neural network pipelines. In this paper, we address these issues by exploiting targeted network enhancements and the novel use of misaligned data. For the former, we augment a baseline network architecture by embedding context encoding modules that are capable of leveraging high-level contextual clues to reduce indeterminacy within areas containing strong reflections. For the latter, we introduce an alignment-invariant loss function that facilitates exploiting misaligned real-world training data that is much easier to collect. Experimental results collectively show that our method outperforms the state-of-the-art with aligned data, and that significant improvements are possible when using additional misaligned data.

Bin Dai, David Wipf

Although variational autoencoders (VAEs) represent a widely influential deep generative model, many aspects of the underlying energy function remain poorly understood. In particular, it is commonly believed that Gaussian encoder/decoder assumptions reduce the effectiveness of VAEs in generating realistic samples. In this regard, we rigorously analyze the VAE objective, differentiating situations where this belief is and is not actually true. We then leverage the corresponding insights to develop a simple VAE enhancement that requires no additional hyperparameters or sensitive tuning. Quantitatively, this proposal produces crisp samples and stable FID scores that are actually competitive with a variety of GAN models, all while retaining desirable attributes of the original VAE architecture. A shorter version of this work will appear in the ICLR 2019 conference proceedings (Dai and Wipf, 2019). The code for our model is available at https://github.com/daib13/ TwoStageVAE.

Bin Dai, Chen Zhu, David Wipf

Neural networks can be compressed to reduce memory and computational requirements, or to increase accuracy by facilitating the use of a larger base architecture. In this paper we focus on pruning individual neurons, which can simultaneously trim model size, FLOPs, and run-time memory. To improve upon the performance of existing compression algorithms we utilize the information bottleneck principle instantiated via a tractable variational bound. Minimization of this information theoretic bound reduces the redundancy between adjacent layers by aggregating useful information into a subset of neurons that can be preserved. In contrast, the activations of disposable neurons are shut off via an attractive form of sparse regularization that emerges naturally from this framework, providing tangible advantages over traditional sparsity penalties without contributing additional tuning parameters to the energy landscape. We demonstrate state-of-the-art compression rates across an array of datasets and network architectures.

Qingnan Fan, Jiaolong Yang, Gang Hua et al.

This paper proposes a deep neural network structure that exploits edge information in addressing representative low-level vision tasks such as layer separation and image filtering. Unlike most other deep learning strategies applied in this context, our approach tackles these challenging problems by estimating edges and reconstructing images using only cascaded convolutional layers arranged such that no handcrafted or application-specific image-processing components are required. We apply the resulting transferrable pipeline to two different problem domains that are both sensitive to edges, namely, single image reflection removal and image smoothing. For the former, using a mild reflection smoothness assumption and a novel synthetic data generation method that acts as a type of weak supervision, our network is able to solve much more difficult reflection cases that cannot be handled by previous methods. For the latter, we also exceed the state-of-the-art quantitative and qualitative results by wide margins. In all cases, the proposed framework is simple, fast, and easy to transfer across disparate domains.