NeurIPS 2022 论文列表

The need for interpretable models has fostered the development of self-explainable classifiers. Prior approaches are either based on multi-stage optimization schemes, impacting the predictive performance of the model, or produce explanations that are not transparent, trustworthy or do not capture the diversity of the data. To address these shortcomings, we propose ProtoVAE, a variational autoencoder-based framework that learns class-specific prototypes in an end-to-end manner and enforces trustworthiness and diversity by regularizing the representation space and introducing an orthonormality constraint. Finally, the model is designed to be transparent by directly incorporating the prototypes into the decision process. Extensive comparisons with previous self-explainable approaches demonstrate the superiority of ProtoVAE, highlighting its ability to generate trustworthy and diverse explanations, while not degrading predictive performance.

Transfer learning aims to leverage knowledge from pre-trained models to benefit the target task. Prior transfer learning work mainly transfers from a single model. However, with the emergence of deep models pre-trained from different resources, model hubs consisting of diverse models with various architectures, pre-trained datasets and learning paradigms are available. Directly applying single-model transfer learning methods to each model wastes the abundant knowledge of the model hub and suffers from high computational cost. In this paper, we propose a Hub-Pathway framework to enable knowledge transfer from a model hub. The framework generates data-dependent pathway weights, based on which we assign the pathway routes at the input level to decide which pre-trained models are activated and passed through, and then set the pathway aggregation at the output level to aggregate the knowledge from different models to make predictions. The proposed framework can be trained end-to-end with the target task-specific loss, where it learns to explore better pathway configurations and exploit the knowledge in pre-trained models for each target datum. We utilize a noisy pathway generator and design an exploration loss to further explore different pathways throughout the model hub. To fully exploit the knowledge in pre-trained models, each model is further trained by specific data that activate it, which ensures its performance and enhances knowledge transfer. Experiment results on computer vision and reinforcement learning tasks demonstrate that the proposed Hub-Pathway framework achieves the state-of-the-art performance for model hub transfer learning.

Prior works on Post-training Quantization (PTQ) typically separate a neural network into sub-nets and quantize them sequentially. This process pays little attention to the dependency across the sub-nets, hence is less optimal. In this paper, we propose a novel Network-Wise Quantization (NWQ) approach to fully leveraging inter-layer dependency. NWQ faces a larger scale combinatorial optimization problem of discrete variables than in previous works, which raises two major challenges: over-fitting and discrete optimization problem. NWQ alleviates over-fitting via a Activation Regularization (AR) technique, which better controls the activation distribution. To optimize discrete variables, NWQ introduces Annealing Softmax (ASoftmax) and Annealing Mixup (AMixup) to progressively transition quantized weights and activations from continuity to discretization, respectively. Extensive experiments demonstrate that NWQ outperforms previous state-of-the-art by a large margin: 20.24\% for the challenging configuration of MobileNetV2 with 2 bits on ImageNet, pushing extremely low-bit PTQ from feasibility to usability. In addition, NWQ is able to achieve competitive results with only 10\% computation cost of previous works.

Previous works have validated that text generation APIs can be stolen through imitation attacks, causing IP violations. In order to protect the IP of text generation APIs, recent work has introduced a watermarking algorithm and utilized the null-hypothesis test as a post-hoc ownership verification on the imitation models. However, we find that it is possible to detect those watermarks via sufficient statistics of the frequencies of candidate watermarking words. To address this drawback, in this paper, we propose a novel Conditional wATERmarking framework (CATER) for protecting the IP of text generation APIs. An optimization method is proposed to decide the watermarking rules that can minimize the distortion of overall word distributions while maximizing the change of conditional word selections. Theoretically, we prove that it is infeasible for even the savviest attacker (they know how CATER works) to reveal the used watermarks from a large pool of potential word pairs based on statistical inspection. Empirically, we observe that high-order conditions lead to an exponential growth of suspicious (unused) watermarks, making our crafted watermarks more stealthy. In addition, CATER can effectively identify IP infringement under architectural mismatch and cross-domain imitation attacks, with negligible impairments on the generation quality of victim APIs. We envision our work as a milestone for stealthily protecting the IP of text generation APIs.

Both supervised and unsupervised machine learning algorithms have been used to learn partition-based index structures for approximate nearest neighbor (ANN) search. Existing supervised algorithms formulate the learning task as finding a partition in which the nearest neighbors of a training set point belong to the same partition element as the point itself, so that the nearest neighbor candidates can be retrieved by naive lookup or backtracking search. We formulate candidate set selection in ANN search directly as a multilabel classification problem where the labels correspond to the nearest neighbors of the query point, and interpret the partitions as partitioning classifiers for solving this task. Empirical results suggest that the natural classifier based on this interpretation leads to strictly improved performance when combined with any unsupervised or supervised partitioning strategy. We also prove a sufficient condition for consistency of a partitioning classifier for ANN search, and illustrate the result by verifying this condition for chronological $k$-d trees.

The training of neural networks by gradient descent methods is a cornerstone of the deep learning revolution. Yet, despite some recent progress, a complete theory explaining its success is still missing. This article presents, for orthogonal input vectors, a precise description of the gradient flow dynamics of training one-hidden layer ReLU neural networks for the mean squared error at small initialisation. In this setting, despite non-convexity, we show that the gradient flow converges to zero loss and characterise its implicit bias towards minimum variation norm. Furthermore, some interesting phenomena are highlighted: a quantitative description of the initial alignment phenomenon and a proof that the process follows a specific saddle to saddle dynamics.

We establish upper bounds for the expected excess risk of models trained by proper iterative algorithms which approximate the local minima. Unlike the results built upon the strong globally strongly convexity or global growth conditions e.g., PL-inequality, we only require the population risk to be \emph{locally} strongly convex around its local minima. Concretely, our bound under convex problems is of order $\tilde{\mathcal{O}}(1/n)$. For non-convex problems with $d$ model parameters such that $d/n$ is smaller than a threshold independent of $n$, the order of $\tilde{\mathcal{O}}(1/n)$ can be maintained if the empirical risk has no spurious local minima with high probability. Moreover, the bound for non-convex problem becomes $\tilde{\mathcal{O}}(1/\sqrt{n})$ without such assumption. Our results are derived via algorithmic stability and characterization of the empirical risk's landscape. Compared with the existing algorithmic stability based results, our bounds are dimensional insensitive and without restrictions on the algorithm's implementation, learning rate, and the number of iterations. Our bounds underscore that with locally strongly convex population risk, the models trained by any proper iterative algorithm can generalize well, even for non-convex problems, and $d$ is large.

Data augmentation plays a key role in modern machine learning pipelines. While numerous augmentation strategies have been studied in the context of computer vision and natural language processing, less is known for other data modalities. Our work extends the success of data augmentation to compositional data, i.e., simplex-valued data, which is of particular interest in microbiology, geochemistry, and other applications. Drawing on key principles from compositional data analysis, such as the \emph{Aitchison geometry of the simplex} and subcompositions, we define novel augmentation strategies for this data modality. Incorporating our data augmentations into standard supervised learning pipelines results in consistent performance gains across a wide range of standard benchmark datasets. In particular, we set a new state-of-the-art for key disease prediction tasks including colorectal cancer, type 2 diabetes, and Crohn's disease. In addition, our data augmentations enable us to define a novel contrastive learning model, which improves on previous representation learning approaches for microbiome compositional data.

Graph Contrastive Learning (GCL), learning the node representations by augmenting graphs, has attracted considerable attentions. Despite the proliferation of various graph augmentation strategies, there are still some fundamental questions unclear: what information is essentially learned by GCL? Are there some general augmentation rules behind different augmentations? If so, what are they and what insights can they bring? In this paper, we answer these questions by establishing the connection between GCL and graph spectrum. By an experimental investigation in spectral domain, we firstly find the General grAph augMEntation (GAME) rule for GCL, i.e., the difference of the high-frequency parts between two augmented graphs should be larger than that of low-frequency parts. This rule reveals the fundamental principle to revisit the current graph augmentations and design new effective graph augmentations. Then we theoretically prove that GCL is able to learn the invariance information by contrastive invariance theorem, together with our GAME rule, for the first time, we uncover that the learned representations by GCL essentially encode the low-frequency information, which explains why GCL works. Guided by this rule, we propose a spectral graph contrastive learning module (SpCo), which is a general and GCL-friendly plug-in. We combine it with different existing GCL models, and extensive experiments well demonstrate that it can further improve the performances of a wide variety of different GCL methods.

Neural sequence detection plays a vital role in neuroscience research. Recent impressive works utilize convolutive nonnegative matrix factorization and Neyman-Scott process to solve this problem. However, they still face two limitations. Firstly, they accommodate the entire dataset into memory and perform iterative updates of multiple passes, which can be inefficient when the dataset is large or grows frequently. Secondly, they rely on the prior knowledge of the number of sequence types, which can be impractical with data when the future situation is unknown. To tackle these limitations, we propose a hierarchical Dirichlet point process model for efficient neural sequence detection. Instead of computing the entire data, our model can sequentially detect sequences in an online unsupervised manner with Particle filters. Besides, the Dirichlet prior enables our model to automatically introduce new sequence types on the fly as needed, thus avoiding specifying the number of types in advance. We manifest these advantages on synthetic data and neural recordings from songbird higher vocal center and rodent hippocampus.

Sliced mutual information (SMI) is defined as an average of mutual information (MI) terms between one-dimensional random projections of the random variables. It serves as a surrogate measure of dependence to classic MI that preserves many of its properties but is more scalable to high dimensions. However, a quantitative characterization of how SMI itself and estimation rates thereof depend on the ambient dimension, which is crucial to the understanding of scalability, remain obscure. This work provides a multifaceted account of the dependence of SMI on dimension, under a broader framework termed $k$-SMI, which considers projections to $k$-dimensional subspaces. Using a new result on the continuity of differential entropy in the 2-Wasserstein metric, we derive sharp bounds on the error of Monte Carlo (MC)-based estimates of $k$-SMI, with explicit dependence on $k$ and the ambient dimension, revealing their interplay with the number of samples. We then combine the MC integrator with the neural estimation framework to provide an end-to-end $k$-SMI estimator, for which optimal convergence rates are established. We also explore asymptotics of the population $k$-SMI as dimension grows, providing Gaussian approximation results with a residual that decays under appropriate moment bounds. All our results trivially apply to SMI by setting $k=1$. Our theory is validated with numerical experiments and is applied to sliced InfoGAN, which altogether provide a comprehensive quantitative account of the scalability question of $k$-SMI, including SMI as a special case when $k=1$.

Semidefinite programming (SDP) is a unifying framework that generalizes both linear programming and quadratically-constrained quadratic programming, while also yielding efficient solvers, both in theory and in practice. However, there exist known impossibility results for approximating the optimal solution when constraints for covering SDPs arrive in an online fashion. In this paper, we study online covering linear and semidefinite programs in which the algorithm is augmented with advice from a possibly erroneous predictor. We show that if the predictor is accurate, we can efficiently bypass these impossibility results and achieve a constant-factor approximation to the optimal solution, i.e., consistency. On the other hand, if the predictor is inaccurate, under some technical conditions, we achieve results that match both the classical optimal upper bounds and the tight lower bounds up to constant factors, i.e., robustness. More broadly, we introduce a framework that extends both (1) the online set cover problem augmented with machine-learning predictors, studied by Bamas, Maggiori, and Svensson (NeurIPS 2020), and (2) the online covering SDP problem, initiated by Elad, Kale, and Naor (ICALP 2016). Specifically, we obtain general online learning-augmented algorithms for covering linear programs with fractional advice and constraints, and initiate the study of learning-augmented algorithms for covering SDP problems. Our techniques are based on the primal-dual framework of Buchbinder and Naor (Mathematics of Operations Research, 34, 2009) and can be further adjusted to handle constraints where the variables lie in a bounded region, i.e., box constraints.

Twitter bot detection has become an increasingly important task to combat misinformation, facilitate social media moderation, and preserve the integrity of the online discourse. State-of-the-art bot detection methods generally leverage the graph structure of the Twitter network, and they exhibit promising performance when confronting novel Twitter bots that traditional methods fail to detect. However, very few of the existing Twitter bot detection datasets are graph-based, and even these few graph-based datasets suffer from limited dataset scale, incomplete graph structure, as well as low annotation quality. In fact, the lack of a large-scale graph-based Twitter bot detection benchmark that addresses these issues has seriously hindered the development and evaluation of novel graph-based bot detection approaches. In this paper, we propose TwiBot-22, a comprehensive graph-based Twitter bot detection benchmark that presents the largest dataset to date, provides diversified entities and relations on the Twitter network, and has considerably better annotation quality than existing datasets. In addition, we re-implement 35 representative Twitter bot detection baselines and evaluate them on 9 datasets, including TwiBot-22, to promote a fair comparison of model performance and a holistic understanding of research progress. To facilitate further research, we consolidate all implemented codes and datasets into the TwiBot-22 evaluation framework, where researchers could consistently evaluate new models and datasets. The TwiBot-22 Twitter bot detection benchmark and evaluation framework are publicly available at \url{https://twibot22.github.io/}.

Langevin algorithms are gradient descent methods augmented with additive noise, and are widely used in Markov Chain Monte Carlo (MCMC) sampling, optimization, and machine learning. In recent years, the non-asymptotic analysis of Langevin algorithms for non-convex learning has been extensively explored. For constrained problems with non-convex losses over a compact convex domain with IID data variables, the projected Langevin algorithm achieves a deviation of $O(T^{-1/4} (\log T)^{1/2})$ from its target distribution \cite{lamperski2021projected} in $1$-Wasserstein distance. In this paper, we obtain a deviation of $O(T^{-1/2} \log T)$ in $1$-Wasserstein distance for non-convex losses with $L$-mixing data variables and polyhedral constraints (which are not necessarily bounded). This improves on the previous bound for constrained problems and matches the best-known bound for unconstrained problems.

Differentiable simulations of optical systems can be combined with deep learning-based reconstruction networks to enable high performance computational imaging via end-to-end (E2E) optimization of both the optical encoder and the deep decoder. This has enabled imaging applications such as 3D localization microscopy, depth estimation, and lensless photography via the optimization of local optical encoders. More challenging computational imaging applications, such as 3D snapshot microscopy which compresses 3D volumes into single 2D images, require a highly non-local optical encoder. We show that existing deep network decoders have a locality bias which prevents the optimization of such highly non-local optical encoders. We address this with a decoder based on a shallow neural network architecture using global kernel Fourier convolutional neural networks (FourierNets). We show that FourierNets surpass existing deep network based decoders at reconstructing photographs captured by the highly non-local DiffuserCam optical encoder. Further, we show that FourierNets enable E2E optimization of highly non-local optical encoders for 3D snapshot microscopy. By combining FourierNets with a large-scale multi-GPU differentiable optical simulation, we are able to optimize non-local optical encoders 170$\times$ to 7372$\times$ larger than prior state of the art, and demonstrate the potential for ROI-type specific optical encoding with a programmable microscope.

We address the consistency of a kernel ridge regression estimate of the conditional mean embedding (CME), which is an embedding of the conditional distribution of $Y$ given $X$ into a target reproducing kernel Hilbert space $\mathcal{H}_Y$. The CME allows us to take conditional expectations of target RKHS functions, and has been employed in nonparametric causal and Bayesian inference. We address the misspecified setting, where the target CME is in the space of Hilbert-Schmidt operators acting from an input interpolation space between $\mathcal{H}_X$ and $L_2$, to $\mathcal{H}_Y$. This space of operators is shown to be isomorphic to a newly defined vector-valued interpolation space. Using this isomorphism, we derive a novel and adaptive statistical learning rate for the empirical CME estimator under the misspecified setting. Our analysis reveals that our rates match the optimal $O(\log n / n)$ rates without assuming $\mathcal{H}_Y$ to be finite dimensional. We further establish a lower bound on the learning rate, which shows that the obtained upper bound is optimal.

Deep models often fail to generalize well in test domains when the data distribution differs from that in the training domain. Among numerous approaches to address this Out-of-Distribution (OOD) generalization problem, there has been a growing surge of interest in exploiting Adversarial Training (AT) to improve OOD performance. Recent works have revealed that the robust model obtained by conducting sample-wise AT also retains transferability to biased test domains. In this paper, we empirically show that sample-wise AT has limited improvement on OOD performance. Specifically, we find that AT can only maintain performance at smaller scales of perturbation while Universal AT (UAT) is more robust to larger-scale perturbations. This provides us with clues that adversarial perturbations with universal (low dimensional) structures can enhance the robustness against large data distribution shifts that are common in OOD scenarios. Inspired by this, we propose two AT variants with low-rank structures to train OOD-robust models. Extensive experiments on DomainBed benchmark show that our proposed approaches outperform Empirical Risk Minimization (ERM) and sample-wise AT. Our code is available at https://github.com/NOVAglow646/NIPS22-MAT-and-LDAT-for-OOD.

Convolutional layers within graph neural networks operate by aggregating information about local neighbourhood structures; one common way to encode such substructures is through random walks. The distribution of these random walks evolves according to a diffusion equation defined using the graph Laplacian. We extend this approach by leveraging classic mathematical results about hypo-elliptic diffusions. This results in a novel tensor-valued graph operator, which we call the hypo-elliptic graph Laplacian. We provide theoretical guarantees and efficient low-rank approximation algorithms. In particular, this gives a structured approach to capture long-range dependencies on graphs that is robust to pooling. Besides the attractive theoretical properties, our experiments show that this method competes with graph transformers on datasets requiring long-range reasoning but scales only linearly in the number of edges as opposed to quadratically in nodes.

Surface reconstruction for point clouds is an important task in 3D computer vision. Most of the latest methods resolve this problem by learning signed distance functions (SDF) from point clouds, which are limited to reconstructing shapes or scenes with closed surfaces. Some other methods tried to represent shapes or scenes with open surfaces using unsigned distance functions (UDF) which are learned from large scale ground truth unsigned distances. However, the learned UDF is hard to provide smooth distance fields near the surface due to the noncontinuous character of point clouds. In this paper, we propose a novel method to learn consistency-aware unsigned distance functions directly from raw point clouds. We achieve this by learning to move 3D queries to reach the surface with a field consistency constraint, where we also enable to progressively estimate a more accurate surface. Specifically, we train a neural network to gradually infer the relationship between 3D queries and the approximated surface by searching for the moving target of queries in a dynamic way, which results in a consistent field around the surface. Meanwhile, we introduce a polygonization algorithm to extract surfaces directly from the gradient field of the learned UDF. The experimental results in surface reconstruction for synthetic and real scan data show significant improvements over the state-of-the-art under the widely used benchmarks.