NeurIPS 2023 论文列表

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.

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.

Graph neural networks (GNNs) are widely used for modeling complex interactions between entities represented as vertices of a graph. Despite recent efforts to theoretically analyze the expressive power of GNNs, a formal characterization of their ability to model interactions is lacking. The current paper aims to address this gap. Formalizing strength of interactions through an established measure known as separation rank, we quantify the ability of certain GNNs to model interaction between a given subset of vertices and its complement, i.e. between the sides of a given partition of input vertices. Our results reveal that the ability to model interaction is primarily determined by the partition's walk index --- a graph-theoretical characteristic defined by the number of walks originating from the boundary of the partition. Experiments with common GNN architectures corroborate this finding. As a practical application of our theory, we design an edge sparsification algorithm named Walk Index Sparsification (WIS), which preserves the ability of a GNN to model interactions when input edges are removed. WIS is simple, computationally efficient, and in our experiments has markedly outperformed alternative methods in terms of induced prediction accuracy. More broadly, it showcases the potential of improving GNNs by theoretically analyzing the interactions they can model.

Reconstruction of 3D neural fields from posed images has emerged as a promising method for self-supervised representation learning. The key challenge preventing the deployment of these 3D scene learners on large-scale video data is their dependence on precise camera poses from structure-from-motion, which is prohibitively expensive to run at scale. We propose a method that jointly reconstructs camera poses and 3D neural scene representations online and in a single forward pass. We estimate poses by first lifting frame-to-frame optical flow to 3D scene flow via differentiable rendering, preserving locality and shift-equivariance of the image processing backbone. SE(3) camera pose estimation is then performed via a weighted least-squares fit to the scene flow field. This formulation enables us to jointly supervise pose estimation and a generalizable neural scene representation via re-rendering the input video, and thus, train end-to-end and fully self-supervised on real-world video datasets. We demonstrate that our method performs robustly on diverse, real-world video, notably on sequences traditionally challenging to optimization-based pose estimation techniques.

We propose a novel algorithm for data augmentation in nonlinear over-parametrized regression. Our data augmentation algorithm borrows from the literature on causality. Contrary to the current state-of-the-art solutions that rely on modifications of Mixup algorithm, we extend the recently proposed distributionally robust Anchor regression (AR) method for data augmentation. Our Anchor Data Augmentation (ADA) uses several replicas of the modified samples in AR to provide more training examples, leading to more robust regression predictions. We apply ADA to linear and nonlinear regression problems using neural networks. ADA is competitive with state-of-the-art C-Mixup solutions.

Convolutional Neural Networks (CNNs) are the predominant model used for a variety of medical image analysis tasks. At inference time, these models are computationally intensive, especially with volumetric data.In principle, it is possible to trade accuracy for computational efficiency by manipulating the rescaling factor in the downsample and upsample layers of CNN architectures.However, properly exploring the accuracy-efficiency trade-off is prohibitively expensive with existing models.To address this, we introduce Scale-Space HyperNetworks (SSHN), a method that learns a spectrum of CNNs with varying internal rescaling factors.A single SSHN characterizes an entire Pareto accuracy-efficiency curve of models that match, and occasionally surpass, the outcomes of training many separate networks with fixed rescaling factors.We demonstrate the proposed approach in several medical image analysis applications, comparing SSHN against strategies with both fixed and dynamic rescaling factors.We find that SSHN consistently provides a better accuracy-efficiency trade-off at a fraction of the training cost. Trained SSHNs enable the user to quickly choose a rescaling factor that appropriately balances accuracy and computational efficiency for their particular needs at inference.

Recent 4D shape representations model continuous temporal evolution of implicit shapes by (1) learning query flows without leveraging shape and articulation priors or (2) decoding shape occupancies separately for each time value. Thus, they do not effectively capture implicit correspondences between articulated shapes or regularize jittery temporal deformations. In this work, we present FourierHandFlow, which is a spatio-temporally continuous representation for human hands that combines a 3D occupancy field with articulation-aware query flows represented as Fourier series. Given an input RGB sequence, we aim to learn a fixed number of Fourier coefficients for each query flow to guarantee smooth and continuous temporal shape dynamics. To effectively model spatio-temporal deformations of articulated hands, we compose our 4D representation based on two types of Fourier query flow: (1) pose flow that models query dynamics influenced by hand articulation changes via implicit linear blend skinning and (2) shape flow that models query-wise displacement flow. In the experiments, our method achieves state-of-the-art results on video-based 4D reconstruction while being computationally more efficient than the existing 3D/4D implicit shape representations. We additionally show our results on motion inter- and extrapolation and texture transfer using the learned correspondences of implicit shapes. To the best of our knowledge, FourierHandFlow is the first neural 4D continuous hand representation learned from RGB videos. The code will be publicly accessible.

We introduce a general framework for active learning in regression problems. Our framework extends the standard setup by allowing for general types of data, rather than merely pointwise samples of the target function. This generalization covers many cases of practical interest, such as data acquired in transform domains (e.g., Fourier data), vector-valued data (e.g., gradient-augmented data), data acquired along continuous curves, and, multimodal data (i.e., combinations of different types of measurements). Our framework considers random sampling according to a finite number of sampling measures and arbitrary nonlinear approximation spaces (model classes). We introduce the concept of \textit{generalized Christoffel functions} and show how these can be used to optimize the sampling measures. We prove that this leads to near-optimal sample complexity in various important cases. This paper focuses on applications in scientific computing, where active learning is often desirable, since it is usually expensive to generate data. We demonstrate the efficacy of our framework for gradient-augmented learning with polynomials, Magnetic Resonance Imaging (MRI) using generative models and adaptive sampling for solving PDEs using Physics-Informed Neural Networks (PINNs).

Spiking neural networks (SNNs) serve as one type of efficient model to process spatio-temporal patterns in time series, such as the Address-Event Representation data collected from Dynamic Vision Sensor (DVS). Although convolutional SNNs have achieved remarkable performance on these AER datasets, benefiting from the predominant spatial feature extraction ability of convolutional structure, they ignore temporal features related to sequential time points. In this paper, we develop a recurrent spiking neural network (RSNN) model embedded with an advanced spiking convolutional block attention module (SCBAM) component to combine both spatial and temporal features of spatio-temporal patterns. It invokes the history information in spatial and temporal channels adaptively through SCBAM, which brings the advantages of efficient memory calling and history redundancy elimination. The performance of our model was evaluated in DVS128-Gesture dataset and other time-series datasets. The experimental results show that the proposed SRNN-SCBAM model makes better use of the history information in spatial and temporal dimensions with less memory space, and achieves higher accuracy compared to other models.

Graphs are widely used to model interconnected entities and improve downstream predictions in various real-world applications. However, real-world graphs nowadays are often associated with complex attributes on multiple types of nodes and even links that are hard to model uniformly, while the widely used graph neural networks (GNNs) often require sufficient training toward specific downstream predictions to achieve strong performance. In this work, we take a fundamentally different approach than GNNs, to simultaneously achieve deep joint modeling of complex attributes and flexible structures of real-world graphs and obtain unsupervised generic graph representations that are not limited to specific downstream predictions. Our framework, built on a natural integration of language models (LMs) and random walks (RWs), is straightforward, powerful and data-efficient. Specifically, we first perform attributed RWs on the graph and design an automated program to compose roughly meaningful textual sequences directly from the attributed RWs; then we fine-tune an LM using the RW-based textual sequences and extract embedding vectors from the LM, which encapsulates both attribute semantics and graph structures. In our experiments, we evaluate the learned node embeddings towards different downstream prediction tasks on multiple real-world attributed graph datasets and observe significant improvements over a comprehensive set of state-of-the-art unsupervised node embedding methods. We believe this work opens a door for more sophisticated technical designs and empirical evaluations toward the leverage of LMs for the modeling of real-world graphs.

Over the last decade, deep neural networks have transformed our society, and they are already widely applied in various machine learning applications. State-of-the-art deep neural networks are becoming larger in size every year to deliver increasing model accuracy, and as a result, model training consumes substantial computing resources and will only consume more in the future. Using current training methods, in each iteration, to process a data point $x \in \mathbb{R}^d$ in a layer, we need to spend $\Theta(md)$ time to evaluate all the $m$ neurons in the layer. This means processing the entire layer takes $\Theta(nmd)$ time for $n$ data points. Recent work [Song, Yang and Zhang, NeurIPS 2021] reduces this time per iteration to $o(nmd)$, but requires exponential time to preprocess either the data or the neural network weights, making it unlikely to have practical usage. In this work, we present a new preprocessing method that simply stores the weight-data correlation in a tree data structure in order to quickly and dynamically detect which neurons fire at each iteration. Our method requires only $O(nmd)$ time in preprocessing and still achieves $o(nmd)$ time per iteration. We complement our new algorithm with a lower bound, proving that assuming a popular conjecture from complexity theory, one could not substantially speed up our algorithm for dynamic detection of firing neurons.

We study the training dynamics of shallow neural networks, in a two-timescale regime in which the stepsizes for the inner layer are much smaller than those for the outer layer. In this regime, we prove convergence of the gradient flow to a global optimum of the non-convex optimization problem in a simple univariate setting. The number of neurons need not be asymptotically large for our result to hold, distinguishing our result from popular recent approaches such as the neural tangent kernel or mean-field regimes. Experimental illustration is provided, showing that the stochastic gradient descent behaves according to our description of the gradient flow and thus converges to a global optimum in the two-timescale regime, but can fail outside of this regime.

Recent neural architecture search (NAS) frameworks have been successful in finding optimal architectures for given conditions (e.g., performance or latency). However, they search for optimal architectures in terms of their performance on clean images only, while robustness against various types of perturbations or corruptions is crucial in practice. Although there exist several robust NAS frameworks that tackle this issue by integrating adversarial training into one-shot NAS, however, they are limited in that they only consider robustness against adversarial attacks and require significant computational resources to discover optimal architectures for a single task, which makes them impractical in real-world scenarios. To address these challenges, we propose a novel lightweight robust zero-cost proxy that considers the consistency across features, parameters, and gradients of both clean and perturbed images at the initialization state. Our approach facilitates an efficient and rapid search for neural architectures capable of learning generalizable features that exhibit robustness across diverse perturbations. The experimental results demonstrate that our proxy can rapidly and efficiently search for neural architectures that are consistently robust against various perturbations on multiple benchmark datasets and diverse search spaces, largely outperforming existing clean zero-shot NAS and robust NAS with reduced search cost.

Normalizing flow is a class of deep generative models for efficient sampling and likelihood estimation, which achieves attractive performance, particularly in high dimensions. The flow is often implemented using a sequence of invertible residual blocks. Existing works adopt special network architectures and regularization of flow trajectories. In this paper, we develop a neural ODE flow network called JKO-iFlow, inspired by the Jordan-Kinderleherer-Otto (JKO) scheme, which unfolds the discrete-time dynamic of the Wasserstein gradient flow. The proposed method stacks residual blocks one after another, allowing efficient block-wise training of the residual blocks, avoiding sampling SDE trajectories and score matching or variational learning, thus reducing the memory load and difficulty in end-to-end training. We also develop adaptive time reparameterization of the flow network with a progressive refinement of the induced trajectory in probability space to improve the model accuracy further. Experiments with synthetic and real data show that the proposed JKO-iFlow network achieves competitive performance compared with existing flow and diffusion models at a significantly reduced computational and memory cost.

Neural Radiance Fields (NeRFs) can be dramatically accelerated by spatial grid representations. However, they do not explicitly reason about scale and so introduce aliasing artifacts when reconstructing scenes captured at different camera distances. Mip-NeRF and its extensions propose scale-aware renderers that project volumetric frustums rather than point samples. But such approaches rely on positional encodings that are not readily compatible with grid methods. We propose a simple modification to grid-based models by training model heads at different spatial grid resolutions. At render time, we simply use coarser grids to render samples that cover larger volumes. Our method can be easily applied to existing accelerated NeRF methods and significantly improves rendering quality (reducing error rates by 20–90% across synthetic and unbounded real-world scenes) while incurring minimal performance overhead (as each model head is quick to evaluate). Compared to Mip-NeRF, we reduce error rates by 20% while training over 60x faster.

We initiate the study of $\textit{behavioral information design}$ through deep learning. In information design, a $\textit{sender}$ aims to persuade a $\textit{receiver}$ to take certain actions by strategically revealing information. We address scenarios in which the receiver might exhibit different behavior patterns other than the standard Bayesian rational assumption. We propose HAIDNet, a neural-network-based optimization framework for information design that can adapt to multiple representations of human behavior. Through extensive simulation, we show that HAIDNet can not only recover information policies that are near-optimal compared with known analytical solutions, but also can extend to designing information policies for settings that are computationally challenging (e.g., when there are multiple receivers) or for settings where there are no known solutions in general (e.g., when the receiver behavior does not follow the Bayesian rational assumption). We also conduct real-world human-subject experiments and demonstrate that our framework can capture human behavior from data and lead to more effective information policy for real-world human receivers.

Open-world semi-supervised learning aims at inferring both known and novel classes in unlabeled data, by harnessing prior knowledge from a labeled set with known classes. Despite its importance, there is a lack of theoretical foundations for this problem. This paper bridges the gap by formalizing a graph-theoretic framework tailored for the open-world setting, where the clustering can be theoretically characterized by graph factorization. Our graph-theoretic framework illuminates practical algorithms and provides guarantees. In particular, based on our graph formulation, we apply the algorithm called Spectral Open-world Representation Learning (SORL), and show that minimizing our loss is equivalent to performing spectral decomposition on the graph. Such equivalence allows us to derive a provable error bound on the clustering performance for both known and novel classes, and analyze rigorously when labeled data helps. Empirically, SORL can match or outperform several strong baselines on common benchmark datasets, which is appealing for practical usage while enjoying theoretical guarantees.