NeurIPS 2023 论文列表

Injecting structure into neural networks enables learning functions that satisfy invariances with respect to subsets of inputs. For instance, when learning generative models using neural networks, it is advantageous to encode the conditional independence structure of observed variables, often in the form of Bayesian networks. We propose the Structured Neural Network (StrNN), which injects structure through masking pathways in a neural network. The masks are designed via a novel relationship we explore between neural network architectures and binary matrix factorization, to ensure that the desired independencies are respected. We devise and study practical algorithms for this otherwise NP-hard design problem based on novel objectives that control the model architecture. We demonstrate the utility of StrNN in three applications: (1) binary and Gaussian density estimation with StrNN, (2) real-valued density estimation with Structured Autoregressive Flows (StrAFs) and Structured Continuous Normalizing Flows (StrCNF), and (3) interventional and counterfactual analysis with StrAFs for causal inference. Our work opens up new avenues for learning neural networks that enable data-efficient generative modeling and the use of normalizing flows for causal effect estimation.

Contrastive Learning (CL) has achieved impressive performance in self-supervised learning tasks, showing superior generalization ability. Inspired by the success, adopting CL into collaborative filtering (CF) is prevailing in semi-supervised topK recommendations. The basic idea is to routinely conduct heuristic-based data augmentation and apply contrastive losses (e.g., InfoNCE) on the augmented views. Yet, some CF-tailored challenges make this adoption suboptimal, such as the issue of out-of-distribution, the risk of false negatives, and the nature of top-K evaluation. They necessitate the CL-based CF scheme to focus more on mining hard negatives and distinguishing false negatives from the vast unlabeled user-item interactions, for informative contrast signals. Worse still, there is limited understanding of contrastive loss in CF methods, especially w.r.t. its generalization ability. To bridge the gap, we delve into the reasons underpinning the success of contrastive loss in CF, and propose a principled Adversarial InfoNCE loss (AdvInfoNCE), which is a variant of InfoNCE, specially tailored for CF methods. AdvInfoNCE adaptively explores and assigns hardness to each negative instance in an adversarial fashion and further utilizes a fine-grained hardness-aware ranking criterion to empower the recommender’s generalization ability. Training CF models with AdvInfoNCE, we validate the effectiveness of AdvInfoNCE on both synthetic and real-world benchmark datasets, thus showing its generalization ability to mitigate out-of-distribution problems. Given the theoretical guarantees and empirical superiority of AdvInfoNCE over most contrastive loss functions, we advocate its adoption as a standard loss in recommender systems, particularly for the out-of-distribution tasks. Codes are available at https://github.com/LehengTHU/AdvInfoNCE.

Convolutions encode equivariance symmetries into neural networks leading to better generalisation performance. However, symmetries provide fixed hard constraints on the functions a network can represent, need to be specified in advance, and can not be adapted. Our goal is to allow flexible symmetry constraints that can automatically be learned from data using gradients. Learning symmetry and associated weight connectivity structures from scratch is difficult for two reasons. First, it requires efficient and flexible parameterisations of layer-wise equivariances. Secondly, symmetries act as constraints and are therefore not encouraged by training losses measuring data fit. To overcome these challenges, we improve parameterisations of soft equivariance and learn the amount of equivariance in layers by optimising the marginal likelihood, estimated using differentiable Laplace approximations. The objective balances data fit and model complexity enabling layer-wise symmetry discovery in deep networks. We demonstrate the ability to automatically learn layer-wise equivariances on image classification tasks, achieving equivalent or improved performance over baselines with hard-coded symmetry.

We study the problems of sequential nonparametric two-sample and independence testing. Sequential tests process data online and allow using observed data to decide whether to stop and reject the null hypothesis or to collect more data, while maintaining type I error control. We build upon the principle of (nonparametric) testing by betting, where a gambler places bets on future observations and their wealth measures evidence against the null hypothesis. While recently developed kernel-based betting strategies often work well on simple distributions, selecting a suitable kernel for high-dimensional or structured data, such as images, is often nontrivial. To address this drawback, we design prediction-based betting strategies that rely on the following fact: if a sequentially updated predictor starts to consistently determine (a) which distribution an instance is drawn from, or (b) whether an instance is drawn from the joint distribution or the product of the marginal distributions (the latter produced by external randomization), it provides evidence against the two-sample or independence nulls respectively. We empirically demonstrate the superiority of our tests over kernel-based approaches under structured settings. Our tests can be applied beyond the case of independent and identically distributed data, remaining valid and powerful even when the data distribution drifts over time.

A Bayesian pseudocoreset is a compact synthetic dataset summarizing essential information of a large-scale dataset and thus can be used as a proxy dataset for scalable Bayesian inference. Typically, a Bayesian pseudocoreset is constructed by minimizing a divergence measure between the posterior conditioning on the pseudocoreset and the posterior conditioning on the full dataset. However, evaluating the divergence can be challenging, particularly for the models like deep neural networks having high-dimensional parameters. In this paper, we propose a novel Bayesian pseudocoreset construction method that operates on a function space. Unlike previous methods, which construct and match the coreset and full data posteriors in the space of model parameters (weights), our method constructs variational approximations to the coreset posterior on a function space and matches it to the full data posterior in the function space. By working directly on the function space, our method could bypass several challenges that may arise when working on a weight space, including limited scalability and multi-modality issue. Through various experiments, we demonstrate that the Bayesian pseudocoresets constructed from our method enjoys enhanced uncertainty quantification and better robustness across various model architectures.

Image-based virtual try-on tasks remain challenging, primarily due to inherent complexities associated with non-rigid garment deformation modeling and strong feature entanglement of clothing within human body. Recent groundbreaking formulations, such as in-painting, cycle consistency, and knowledge distillation, have facilitated self-supervised generation of try-on images. However, these paradigms necessitate the disentanglement of garment features within human body features through auxiliary tasks, such as leveraging 'teacher knowledge' and dual generators. The potential presence of irresponsible prior knowledge in the auxiliary task can serve as a significant bottleneck for the main generator (e.g., 'student model') in the downstream task. Moreover, existing garment deformation methods lack the ability to perceive the correlation between the garment and the human body in the real world, leading to unrealistic alignment effects. To tackle these limitations, we present a new parser-free virtual try-on network based on unified self-cycle consistency (USC-PFN), which enables robust translation between different garments using just a single generator, faithfully replicating non-rigid geometric deformation of garments in real-life scenarios. Specifically, we first propose a self-cycle consistency architecture with a circular mode. It utilizes real unpaired garment-person images exclusively as input for training, effectively eliminating the impact of irresponsible prior knowledge at the model input end. Additionally, we formulate a Markov Random Field to simulate a more natural and realistic garment deformation. Furthermore, USC-PFN can leverage a general generator for self-supervised cycle training. Experiments demonstrate that our method achieves state-of-the-art performance on a popular virtual try-on benchmark.

Video self-supervised learning (VSSL) has made significant progress in recent years. However, the exact behavior and dynamics of these models under different forms of distribution shift are not yet known. In this paper, we comprehensively study the behavior of six popular self-supervised methods (v-SimCLR, v-MoCo, v-BYOL, v-SimSiam, v-DINO, v-MAE) in response to various forms of natural distribution shift, i.e., (i) context shift, (ii) viewpoint shift, (iii) actor shift, (iv) source shift, (v) generalizability to unknown classes (zero-shot), and (vi) open-set recognition. To perform this extensive study, we carefully craft a test bed consisting of 17 in-distribution and out-of-distribution benchmark pairs using available public datasets and a series of evaluation protocols to stress-test the different methods under the intended shifts. Our study uncovers a series of intriguing findings and interesting behaviors of VSSL methods. For instance, we observe that while video models generally struggle with context shifts, v-MAE and supervised learning exhibit more robustness. Moreover, our study shows that v-MAE is a strong temporal learner, whereas contrastive methods, v-SimCLR and v-MoCo, exhibit strong performances against viewpoint shifts. When studying the notion of open-set recognition, we notice a trade-off between closed-set and open-set recognition performance if the pretrained VSSL encoders are used without finetuning. We hope that our work will contribute to the development of robust video representation learning frameworks for various real-world scenarios. The project page and code are available at: https://pritamqu.github.io/OOD-VSSL.

We propose an image restoration algorithm that can control the perceptual quality and/or the mean square error (MSE) of any pre-trained model, trading one over the other at test time. Our algorithm is few-shot: Given about a dozen images restored by the model, it can significantly improve the perceptual quality and/or the MSE of the model for newly restored images without further training. Our approach is motivated by a recent theoretical result that links between the minimum MSE (MMSE) predictor and the predictor that minimizes the MSE under a perfect perceptual quality constraint. Specifically, it has been shown that the latter can be obtained by optimally transporting the output of the former, such that its distribution matches that of the source data. Thus, to improve the perceptual quality of a predictor that was originally trained to minimize MSE, we approximate the optimal transport by a linear transformation in the latent space of a variational auto-encoder, which we compute in closed-form using empirical means and covariances. Going beyond the theory, we find that applying the same procedure on models that were initially trained to achieve high perceptual quality, typically improves their perceptual quality even further. And by interpolating the results with the original output of the model, we can improve their MSE on the expense of perceptual quality. We illustrate our method on a variety of degradations applied to general content images with arbitrary dimensions.

Neural ordinary differential equation (Neural ODE) is an elegant yet powerful framework to learn the temporal dynamics for time series modeling. However, we observe that existing Neural ODE forecasting models suffer from two disadvantages: i) controlling the latent states only through the linear transformation over the local change of the observed signals may be inadequate; ii) lacking the ability to capture the inherent periodical property in time series forecasting tasks; To overcome the two issues, we introduce a new neural ODE framework called \textbf{Neural Lad}, a \textbf{Neural} \textbf{La}tent \textbf{d}ynamics model in which the latent representations evolve with an ODE enhanced by the change of observed signal and seasonality-trend characterization. We incorporate the local change of input signal into the latent dynamics in an attention-based manner and design a residual architecture over basis expansion to depict the periodicity in the underlying dynamics. To accommodate the multivariate time series forecasting, we extend the Neural Lad through learning an adaptive relationship between multiple time series. Experiments demonstrate that our model can achieve better or comparable performance against existing neural ODE families and transformer variants in various datasets. Remarkably, the empirical superiority of Neural Lad is consistent across short and long-horizon forecasting for both univariate, multivariate and even irregular sampled time series.

Bayesian neural networks often approximate the weight-posterior with a Gaussian distribution. However, practical posteriors are often, even locally, highly non-Gaussian, and empirical performance deteriorates. We propose a simple parametric approximate posterior that adapts to the shape of the true posterior through a Riemannian metric that is determined by the log-posterior gradient. We develop a Riemannian Laplace approximation where samples naturally fall into weight-regions with low negative log-posterior. We show that these samples can be drawn by solving a system of ordinary differential equations, which can be done efficiently by leveraging the structure of the Riemannian metric and automatic differentiation. Empirically, we demonstrate that our approach consistently improves over the conventional Laplace approximation across tasks. We further show that, unlike the conventional Laplace approximation, our method is not overly sensitive to the choice of prior, which alleviates a practical pitfall of current approaches.

Real-world adversarial attacks on machine learning models often feature an asymmetric structure wherein adversaries only attempt to induce false negatives (e.g., classify a spam email as not spam). We formalize the asymmetric robustness certification problem and correspondingly present the feature-convex neural network architecture, which composes an input-convex neural network (ICNN) with a Lipschitz continuous feature map in order to achieve asymmetric adversarial robustness. We consider the aforementioned binary setting with one "sensitive" class, and for this class we prove deterministic, closed-form, and easily-computable certified robust radii for arbitrary $\ell_p$-norms. We theoretically justify the use of these models by characterizing their decision region geometry, extending the universal approximation theorem for ICNN regression to the classification setting, and proving a lower bound on the probability that such models perfectly fit even unstructured uniformly distributed data in sufficiently high dimensions. Experiments on Malimg malware classification and subsets of the MNIST, Fashion-MNIST, and CIFAR-10 datasets show that feature-convex classifiers attain substantial certified $\ell_1$, $\ell_2$, and $\ell_{\infty}$-radii while being far more computationally efficient than competitive baselines.

Multivariate time series (MTS) forecasting has shown great importance in numerous industries. Current state-of-the-art graph neural network (GNN)-based forecasting methods usually require both graph networks (e.g., GCN) and temporal networks (e.g., LSTM) to capture inter-series (spatial) dynamics and intra-series (temporal) dependencies, respectively. However, the uncertain compatibility of the two networks puts an extra burden on handcrafted model designs. Moreover, the separate spatial and temporal modeling naturally violates the unified spatiotemporal inter-dependencies in real world, which largely hinders the forecasting performance. To overcome these problems, we explore an interesting direction of directly applying graph networks and rethink MTS forecasting from a pure graph perspective. We first define a novel data structure, hypervariate graph, which regards each series value (regardless of variates or timestamps) as a graph node, and represents sliding windows as space-time fully-connected graphs. This perspective considers spatiotemporal dynamics unitedly and reformulates classic MTS forecasting into the predictions on hypervariate graphs. Then, we propose a novel architecture Fourier Graph Neural Network (FourierGNN) by stacking our proposed Fourier Graph Operator (FGO) to perform matrix multiplications in Fourier space. FourierGNN accommodates adequate expressiveness and achieves much lower complexity, which can effectively and efficiently accomplish {the forecasting}. Besides, our theoretical analysis reveals FGO's equivalence to graph convolutions in the time domain, which further verifies the validity of FourierGNN. Extensive experiments on seven datasets have demonstrated our superior performance with higher efficiency and fewer parameters compared with state-of-the-art methods. Code is available at this repository: https://github.com/aikunyi/FourierGNN.

Recent advancements in dense out-of-distribution (OOD) detection have primarily focused on scenarios where the training and testing datasets share a similar domain, with the assumption that no domain shift exists between them. However, in real-world situations, domain shift often exits and significantly affects the accuracy of existing out-of-distribution (OOD) detection models. In this work, we propose a dual-level OOD detection framework to handle domain shift and semantic shift jointly. The first level distinguishes whether domain shift exists in the image by leveraging global low-level features, while the second level identifies pixels with semantic shift by utilizing dense high-level feature maps. In this way, we can selectively adapt the model to unseen domains as well as enhance model's capacity in detecting novel classes. We validate the efficacy of our proposed method on several OOD segmentation benchmarks, including those with significant domain shifts and those without, observing consistent performance improvements across various baseline models. Code is available at https://github.com/gaozhitong/ATTA.

Knowledge graph (KG) reasoning utilizes two primary techniques, i.e., rule-based and KG-embedding based. The former provides precise inferences, but inferring via concrete rules is not scalable. The latter enables efficient reasoning at the cost of ambiguous inference accuracy. Neuro-symbolic reasoning seeks to amalgamate the advantages of both techniques. The crux of this approach is replacing the predicted existence of all possible triples (i.e., truth scores inferred from rules) with a suitable approximation grounded in embedding representations. However, constructing an effective approximation of all possible triples' truth scores is a challenging task, because it needs to balance the tradeoff between accuracy and efficiency, while compatible with both the rule-based and KG-embedding models. To this end, we proposed a differentiable framework - DiffLogic. Instead of directly approximating all possible triples, we design a tailored filter to adaptively select essential triples based on the dynamic rules and weights. The truth scores assessed by KG-embedding are continuous, so we employ a continuous Markov logic network named probabilistic soft logic (PSL). It employs the truth scores of essential triples to assess the overall agreement among rules, weights, and observed triples. PSL enables end-to-end differentiable optimization, so we can alternately update embedding and weighted rules. On benchmark datasets, we empirically show that DiffLogic surpasses baselines in both effectiveness and efficiency.

Gaussian Process Networks (GPNs) are a class of directed graphical models which employ Gaussian processes as priors for the conditional expectation of each variable given its parents in the network. The model allows the description of continuous joint distributions in a compact but flexible manner with minimal parametric assumptions on the dependencies between variables. Bayesian structure learning of GPNs requires computing the posterior over graphs of the network and is computationally infeasible even in low dimensions. This work implements Monte Carlo and Markov Chain Monte Carlo methods to sample from the posterior distribution of network structures. As such, the approach follows the Bayesian paradigm, comparing models via their marginal likelihood and computing the posterior probability of the GPN features. Simulation studies show that our method outperforms state-of-the-art algorithms in recovering the graphical structure of the network and provides an accurate approximation of its posterior distribution.

We study design of black-box model extraction attacks that can *send minimal number of queries from* a *publicly available dataset* to a target ML model through a predictive API with an aim *to create an informative and distributionally equivalent replica* of the target. First, we define *distributionally equivalent* and *Max-Information model extraction* attacks, and reduce them into a variational optimisation problem. The attacker sequentially solves this optimisation problem to select the most informative queries that simultaneously maximise the entropy and reduce the mismatch between the target and the stolen models. This leads to *an active sampling-based query selection algorithm*, Marich, which is *model-oblivious*. Then, we evaluate Marich on different text and image data sets, and different models, including CNNs and BERT. Marich extracts models that achieve $\sim 60-95\%$ of true model's accuracy and uses $\sim 1,000 - 8,500$ queries from the publicly available datasets, which are different from the private training datasets. Models extracted by Marich yield prediction distributions, which are $\sim2-4\times$ closer to the target's distribution in comparison to the existing active sampling-based attacks. The extracted models also lead to 84-96$\%$ accuracy under membership inference attacks. Experimental results validate that Marich is *query-efficient*, and capable of performing task-accurate, high-fidelity, and informative model extraction.

Image classification and segmentation are common applications of deep learning to radiology. While many tasks can be framed using either classification or segmentation, classification has historically been cheaper to label and more widely used. However, recent work has drastically reduced the cost of training segmentation networks. In light of this recent work, we reexamine the choice of training classification vs. segmentation models. First, we use an information theoretic approach to analyze why segmentation vs. classification models may achieve different performance on the same dataset and overarching task. We then implement multiple methods for using segmentation models to classify medical images, which we call *segmentation-for-classification*, and compare these methods against traditional classification on three retrospective datasets. We use our analysis and experiments to summarize the benefits of switching from segmentation to classification, including: improved sample efficiency, enabling improved performance with fewer labeled images (up to an order of magnitude lower), on low-prevalence classes, and on certain rare subgroups (up to 161.1\% improved recall); improved robustness to spurious correlations (up to 44.8\% improved robust AUROC); and improved model interpretability, evaluation, and error analysis.

Diffusion models excel at producing high-quality samples but naively require hundreds of iterations, prompting multiple attempts to distill the generation process into a faster network. However, many existing approaches suffer from a variety of challenges: the process for distillation training can be complex, often requiring multiple training stages, and the resulting models perform poorly when utilized in single-step generative applications. In this paper, we introduce a simple yet effective means of distilling diffusion models *directly* from the initial noise to the resulting image. Of particular importance to our approach is to leverage a new Deep Equilibrium (DEQ) model as the distilled architecture: the Generative Equilibrium Transformer (GET). Our method enables fully offline training with just noise/image pairs from the diffusion model while achieving superior performance compared to existing one-step methods on comparable training budgets. We demonstrate that the DEQ architecture is crucial to this capability, as GET matches a $5\times$ larger ViT in terms of FID scores while striking a critical balance of computational cost and image quality. Code, checkpoints, and datasets are available [here](https://github.com/locuslab/get).

We consider alternating gradient descent (AGD) with fixed step size applied to the asymmetric matrix factorization objective. We show that, for a rank-$r$ matrix $A \in \mathbb{R}^{m \times n}$, $T = C ( \frac{\sigma_1(A)}{\sigma_r(A)} )^2 \log(1/\epsilon)$ iterations of alternating gradient descent suffice to reach an $\epsilon$-optimal factorization $\| A - X_{T} Y_{T}' \|^2 \leq \epsilon \| A \|^2$ with high probability starting from an atypical random initialization. The factors have rank $d \geq r$ so that $X_{T}\in \mathbb{R}^{m \times d}$ and $Y_{T} \in\mathbb{R}^{n \times d}$, and mild overparameterization suffices for the constant $C$ in the iteration complexity $T$ to be an absolute constant. Experiments suggest that our proposed initialization is not merely of theoretical benefit, but rather significantly improves the convergence rate of gradient descent in practice. Our proof is conceptually simple: a uniform Polyak-Lojasiewicz (PL) inequality and uniform Lipschitz smoothness constant are guaranteed for a sufficient number of iterations, starting from our random initialization. Our proof method should be useful for extending and simplifying convergence analyses for a broader class of nonconvex low-rank factorization problems.