NeurIPS 2022 Papers

When developing deep learning models, we usually decide what task we want to solve then search for a model that generalizes well on the task. An intriguing question would be: what if, instead of fixing the task and searching in the model space, we fix the model and search in the task space? Can we find tasks that the model generalizes on? How do they look, or do they indicate anything? These are the questions we address in this paper. We propose a task discovery framework that automatically finds examples of such tasks via optimizing a generalization-based quantity called agreement score. We demonstrate that one set of images can give rise to many tasks on which neural networks generalize well. These tasks are a reflection of the inductive biases of the learning framework and the statistical patterns present in the data, thus they can make a useful tool for analyzing the neural networks and their biases. As an example, we show that the discovered tasks can be used to automatically create ''adversarial train-test splits'' which make a model fail at test time, without changing the pixels or labels, but by only selecting how the datapoints should be split between the train and test sets. We end with a discussion on human-interpretability of the discovered tasks.

Recently, adversarial imitation learning has shown a scalable reward acquisition method for inverse reinforcement learning (IRL) problems. However, estimated reward signals often become uncertain and fail to train a reliable statistical model since the existing methods tend to solve hard optimization problems directly. Inspired by a first-order optimization method called mirror descent, this paper proposes to predict a sequence of reward functions, which are iterative solutions for a constrained convex problem. IRL solutions derived by mirror descent are tolerant to the uncertainty incurred by target density estimation since the amount of reward learning is regulated with respect to local geometric constraints. We prove that the proposed mirror descent update rule ensures robust minimization of a Bregman divergence in terms of a rigorous regret bound of $\mathcal{O}(1/T)$ for step sizes $\{\eta_t\}_{t=1}^{T}$. Our IRL method was applied on top of an adversarial framework, and it outperformed existing adversarial methods in an extensive suite of benchmarks.

Currently, Sharpness-Aware Minimization (SAM) is proposed to seek the parameters that lie in a flat region to improve the generalization when training neural networks. In particular, a minimax optimization objective is defined to find the maximum loss value centered on the weight, out of the purpose of simultaneously minimizing loss value and loss sharpness. For the sake of simplicity, SAM applies one-step gradient ascent to approximate the solution of the inner maximization. However, one-step gradient ascent may not be sufficient and multi-step gradient ascents will cause additional training costs. Based on this observation, we propose a novel random smoothing based SAM (R-SAM) algorithm. To be specific, R-SAM essentially smooths the loss landscape, based on which we are able to apply the one-step gradient ascent on the smoothed weights to improve the approximation of the inner maximization. Further, we evaluate our proposed R-SAM on CIFAR and ImageNet datasets. The experimental results illustrate that R-SAM can consistently improve the performance on ResNet and Vision Transformer (ViT) training.

Elimination algorithms for bandit identification, which prune the plausible correct answers sequentially until only one remains, are computationally convenient since they reduce the problem size over time. However, existing elimination strategies are often not fully adaptive (they update their sampling rule infrequently) and are not easy to extend to combinatorial settings, where the set of answers is exponentially large in the problem dimension. On the other hand, most existing fully-adaptive strategies to tackle general identification problems are computationally demanding since they repeatedly test the correctness of every answer, without ever reducing the problem size. We show that adaptive methods can be modified to use elimination in both their stopping and sampling rules, hence obtaining the best of these two worlds: the algorithms (1) remain fully adaptive, (2) suffer a sample complexity that is never worse of their non-elimination counterpart, and (3) provably eliminate certain wrong answers early. We confirm these benefits experimentally, where elimination improves significantly the computational complexity of adaptive methods on common tasks like best-arm identification in linear bandits.

Network architecture plays a key role in the deep learning-based computer vision system. The widely-used convolutional neural network and transformer treat the image as a grid or sequence structure, which is not flexible to capture irregular and complex objects. In this paper, we propose to represent the image as a graph structure and introduce a new \emph{Vision GNN} (ViG) architecture to extract graph-level feature for visual tasks. We first split the image to a number of patches which are viewed as nodes, and construct a graph by connecting the nearest neighbors. Based on the graph representation of images, we build our ViG model to transform and exchange information among all the nodes. ViG consists of two basic modules: Grapher module with graph convolution for aggregating and updating graph information, and FFN module with two linear layers for node feature transformation. Both isotropic and pyramid architectures of ViG are built with different model sizes. Extensive experiments on image recognition and object detection tasks demonstrate the superiority of our ViG architecture. We hope this pioneering study of GNN on general visual tasks will provide useful inspiration and experience for future research. The PyTorch code is available at \url{https://github.com/huawei-noah/Efficient-AI-Backbones} and the MindSpore code is available at \url{https://gitee.com/mindspore/models}.

The conclusions of randomized controlled trials may be biased when the outcome of one unit depends on the treatment status of other units, a problem known as \textit{interference}. In this work, we study interference in the setting of one-sided bipartite experiments in which the experimental units---where treatments are randomized and outcomes are measured---do not interact directly. Instead, their interactions are mediated through their connections to \textit{interference units} on the other side of the graph. Examples of this type of interference are common in marketplaces and two-sided platforms. The \textit{cluster-randomized design} is a popular method to mitigate interference when the graph is known, but it has not been well-studied in the one-sided bipartite experiment setting. In this work, we formalize a natural model for interference in one-sided bipartite experiments using the exposure mapping framework. We first exhibit settings under which existing cluster-randomized designs fail to properly mitigate interference under this model. We then show that minimizing the bias of the difference-in-means estimator under our model results in a balanced partitioning clustering objective with a natural interpretation. We further prove that our design is minimax optimal over the class of linear potential outcomes models with bounded interference. We conclude by providing theoretical and experimental evidence of the robustness of our design to a variety of interference graphs and potential outcomes models.

Recently proposed Gated Linear Networks (GLNs) present a tractable nonlinear network architecture, and exhibit interesting capabilities such as learning with local error signals and reduced forgetting in sequential learning. In this work, we introduce a novel gating architecture, named Globally Gated Deep Linear Networks (GGDLNs) where gating units are shared among all processing units in each layer, thereby decoupling the architectures of the nonlinear but unlearned gating and the learned linear processing motifs. We derive exact equations for the generalization properties of Bayesian Learning in these networks in the finite-width thermodynamic limit, defined by $N, P\rightarrow\infty$ while $P/N=O(1)$ where $N$ and $P$ are the hidden layers' width and size of training data sets respectfully. We find that the statistics of the network predictor can be expressed in terms of kernels that undergo shape renormalization through a data-dependent order-parameter matrix compared to the infinite-width Gaussian Process (GP) kernels. Our theory accurately captures the behavior of finite width GGDLNs trained with gradient descent (GD) dynamics. We show that kernel shape renormalization gives rise to rich generalization properties w.r.t. network width, depth, and $L_2$ regularization amplitude. Interestingly, networks with a large number of gating units behave similarly to standard ReLU architectures. Although gating units in the model do not participate in supervised learning, we show the utility of unsupervised learning of the gating parameters. Additionally, our theory allows the evaluation of the network capacity for learning multiple tasks by incorporating task-relevant information into the gating units. In summary, our work is the first exact theoretical solution of learning in a family of nonlinear networks with finite width. The rich and diverse behavior of the GGDLNs suggests that they are helpful analytically tractable models of learning single and multiple tasks, in finite-width nonlinear deep networks.

We explore a feed-forward approach for decomposing a video into layers, where each layer contains an object of interest along with its associated shadows, reflections, and other visual effects. This problem is challenging since associated effects vary widely with the 3D geometry and lighting conditions in the scene, and ground-truth labels for visual effects are difficult (and in some cases impractical) to collect. We take a self-supervised approach and train a neural network to produce a foreground image and alpha matte from a rough object segmentation mask under a reconstruction and sparsity loss. Under reconstruction loss, the layer decomposition problem is underdetermined: many combinations of layers may reconstruct the input video. Inspired by the game theory concept of focal points---or \emph{Schelling points}---we pose the problem as a coordination game, where each player (network) predicts the effects for a single object without knowledge of the other players' choices. The players learn to converge on the ``natural'' layer decomposition in order to maximize the likelihood of their choices aligning with the other players'. We train the network to play this game with itself, and show how to design the rules of this game so that the focal point lies at the correct layer decomposition. We demonstrate feed-forward results on a challenging synthetic dataset, then show that pretraining on this dataset significantly reduces optimization time for real videos.

Learning the underlying equation from data is a fundamental problem in many disciplines. Recent advances rely on Neural Networks (NNs) but do not provide theoretical guarantees in obtaining the exact equations owing to the non-convexity of NNs. In this paper, we propose Convex Neural Symbolic Learning (CoNSoLe) to seek convexity under mild conditions. The main idea is to decompose the recovering process into two steps and convexify each step. In the first step of searching for right symbols, we convexify the deep Q-learning. The key is to maintain double convexity for both the negative Q-function and the negative reward function in each iteration, leading to provable convexity of the negative optimal Q function to learn the true symbol connections. Conditioned on the exact searching result, we construct a Locally Convex equation Learning (LoCaL) neural network to convexify the estimation of symbol coefficients. With such a design, we quantify a large region with strict convexity in the loss surface of LoCaL for commonly used physical functions. Finally, we demonstrate the superior performance of the CoNSoLe framework over the state-of-the-art on a diverse set of datasets.

With the advent and increasing consolidation of e-commerce, digital advertising has very recently replaced traditional advertising as the main marketing force in the economy. In the past four years, a particularly important development in the digital advertising industry is the shift from second-price auctions to first-price auctions for online display ads. This shift immediately motivated the intellectually challenging question of how to bid in first-price auctions, because unlike in second-price auctions, bidding one's private value truthfully is no longer optimal. Following a series of recent works in this area, we consider a differentiated setup: we do not make any assumption about other bidders' maximum bid (i.e. it can be adversarial over time), and instead assume that we have access to a hint that serves as a prediction of other bidders' maximum bid, where the prediction is learned through some blackbox machine learning model. We consider two types of hints: one where a single point-prediction is available, and the other where a hint interval (representing a type of confidence region into which others' maximum bid falls) is available. We establish minimax optimal regret bounds for both cases and highlight the quantitatively different behavior between the two settings. We also provide improved regret bounds when the others' maximum bid exhibits the further structure of sparsity. Finally, we complement the theoretical results with demonstrations using real bidding data.

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.

We consider a set of data samples such that a fraction of the samples are arbitrary outliers, and the rest are the output samples of a single-layer neural network with rectified linear unit (ReLU) activation. Our goal is to estimate the parameters (weight matrix and bias vector) of the neural network, assuming the bias vector to be non-negative. We estimate the network parameters using the gradient descent algorithm combined with either the median- or trimmed mean-based filters to mitigate the effect of the arbitrary outliers. We then prove that $\tilde{O}\left( \frac{1}{p^2}+\frac{1}{\epsilon^2p}\right)$ samples and $\tilde{O}\left( \frac{d^2}{p^2}+ \frac{d^2}{\epsilon^2p}\right)$ time are sufficient for our algorithm to estimate the neural network parameters within an error of $\epsilon$ when the outlier probability is $1-p$, where $2/3<p \leq 1$, and the problem dimension is $d$ (with log factors being ignored here). Our theoretical and simulation results provide insights into the training complexity of ReLU neural networks in terms of the probability of outliers and problem dimension.

There has been a rapidly growing interest in Automatic Symptom Detection (ASD) and Automatic Diagnosis (AD) systems in the machine learning research literature, aiming to assist doctors in telemedicine services. These systems are designed to interact with patients, collect evidence about their symptoms and relevant antecedents, and possibly make predictions about the underlying diseases. Doctors would review the interactions, including the evidence and the predictions, collect if necessary additional information from patients, before deciding on next steps. Despite recent progress in this area, an important piece of doctors' interactions with patients is missing in the design of these systems, namely the differential diagnosis. Its absence is largely due to the lack of datasets that include such information for models to train on. In this work, we present a large-scale synthetic dataset of roughly 1.3 million patients that includes a differential diagnosis, along with the ground truth pathology, symptoms and antecedents for each patient. Unlike existing datasets which only contain binary symptoms and antecedents, this dataset also contains categorical and multi-choice symptoms and antecedents useful for efficient data collection. Moreover, some symptoms are organized in a hierarchy, making it possible to design systems able to interact with patients in a logical way. As a proof-of-concept, we extend two existing AD and ASD systems to incorporate the differential diagnosis, and provide empirical evidence that using differentials as training signals is essential for the efficiency of such systems or for helping doctors better understand the reasoning of those systems.

Autoencoders exhibit impressive abilities to embed the data manifold into a low-dimensional latent space, making them a staple of representation learning methods. However, without explicit supervision, which is often unavailable, the representation is usually uninterpretable, making analysis and principled progress challenging. We propose a framework, called latent responses, which exploits the locally contractive behavior exhibited by variational autoencoders to explore the learned manifold. More specifically, we develop tools to probe the representation using interventions in the latent space to quantify the relationships between latent variables. We extend the notion of disentanglement to take the learned generative process into account and consequently avoid the limitations of existing metrics that may rely on spurious correlations. Our analyses underscore the importance of studying the causal structure of the representation to improve performance on downstream tasks such as generation, interpolation, and inference of the factors of variation.

Centralized training with decentralized execution (CTDE) has achieved great success in cooperative multi-agent reinforcement learning (MARL) in practical applications. However, CTDE-based methods typically suffer from poor zero-shot generalization ability with dynamic team composition and varying partial observability. To tackle these issues, we propose a spontaneously grouping mechanism, termed Self-Organized Group (SOG), which is featured with conductor election (CE) and message summary (MS). In CE, a certain number of conductors are elected every $T$ time-steps to temporally construct groups, each with conductor-follower consensus where the followers are constrained to only communicate with their conductor. In MS, each conductor summarize and distribute the received messages to all affiliate group members to hold a unified scheduling. SOG provides zero-shot generalization ability to the dynamic number of agents and the varying partial observability. Sufficient experiments on mainstream multi-agent benchmarks exhibit superiority of SOG.

Multi-label classification, which predicts a set of labels for an input, has many applications. However, multiple recent studies showed that multi-label classification is vulnerable to adversarial examples. In particular, an attacker can manipulate the labels predicted by a multi-label classifier for an input via adding carefully crafted, human-imperceptible perturbation to it. Existing provable defenses for multi-class classification achieve sub-optimal provable robustness guarantees when generalized to multi-label classification. In this work, we propose MultiGuard, the first provably robust defense against adversarial examples to multi-label classification. Our MultiGuard leverages randomized smoothing, which is the state-of-the-art technique to build provably robust classifiers. Specifically, given an arbitrary multi-label classifier, our MultiGuard builds a smoothed multi-label classifier via adding random noise to the input. We consider isotropic Gaussian noise in this work. Our major theoretical contribution is that we show a certain number of ground truth labels of an input are provably in the set of labels predicted by our MultiGuard when the $\ell_2$-norm of the adversarial perturbation added to the input is bounded. Moreover, we design an algorithm to compute our provable robustness guarantees. Empirically, we evaluate our MultiGuard on VOC 2007, MS-COCO, and NUS-WIDE benchmark datasets. Our code is available at: https://github.com/quwenjie/MultiGuard

During initial iterations of training in most Reinforcement Learning (RL) algorithms, agents perform a significant number of random exploratory steps. In the real world, this can limit the practicality of these algorithms as it can lead to potentially dangerous behavior. Hence safe exploration is a critical issue in applying RL algorithms in the real world. This problem has been recently well studied under the Constrained Markov Decision Process (CMDP) Framework, where in addition to single-stage rewards, an agent receives single-stage costs or penalties as well depending on the state transitions. The prescribed cost functions are responsible for mapping undesirable behavior at any given time-step to a scalar value. The goal then is to find a feasible policy that maximizes reward returns while constraining the cost returns to be below a prescribed threshold during training as well as deployment. We propose an On-policy Model-based Safe Deep RL algorithm in which we learn the transition dynamics of the environment in an online manner as well as find a feasible optimal policy using the Lagrangian Relaxation-based Proximal Policy Optimization. We use an ensemble of neural networks with different initializations to tackle epistemic and aleatoric uncertainty issues faced during environment model learning. We compare our approach with relevant model-free and model-based approaches in Constrained RL using the challenging Safe Reinforcement Learning benchmark - the Open AI Safety Gym. We demonstrate that our algorithm is more sample efficient and results in lower cumulative hazard violations as compared to constrained model-free approaches. Further, our approach shows better reward performance than other constrained model-based approaches in the literature.

Relative positional embeddings (RPE) have received considerable attention since RPEs effectively model the relative distance among tokens and enable length extrapolation. We propose KERPLE, a framework that generalizes relative position embedding for extrapolation by kernelizing positional differences. We achieve this goal using conditionally positive definite (CPD) kernels, a class of functions known for generalizing distance metrics. To maintain the inner product interpretation of self-attention, we show that a CPD kernel can be transformed into a PD kernel by adding a constant offset. This offset is implicitly absorbed in the Softmax normalization during self-attention. The diversity of CPD kernels allows us to derive various RPEs that enable length extrapolation in a principled way. Experiments demonstrate that the logarithmic variant achieves excellent extrapolation performance on three large language modeling datasets. Our implementation and pretrained checkpoints are released at~\url{https://github.com/chijames/KERPLE.git}.

Video prediction is a challenging task. The quality of video frames from current state-of-the-art (SOTA) generative models tends to be poor and generalization beyond the training data is difficult. Furthermore, existing prediction frameworks are typically not capable of simultaneously handling other video-related tasks such as unconditional generation or interpolation. In this work, we devise a general-purpose framework called Masked Conditional Video Diffusion (MCVD) for all of these video synthesis tasks using a probabilistic conditional score-based denoising diffusion model, conditioned on past and/or future frames. We train the model in a manner where we randomly and independently mask all the past frames or all the future frames. This novel but straightforward setup allows us to train a single model that is capable of executing a broad range of video tasks, specifically: future/past prediction -- when only future/past frames are masked; unconditional generation -- when both past and future frames are masked; and interpolation -- when neither past nor future frames are masked. Our experiments show that this approach can generate high-quality frames for diverse types of videos. Our MCVD models are built from simple non-recurrent 2D-convolutional architectures, conditioning on blocks of frames and generating blocks of frames. We generate videos of arbitrary lengths autoregressively in a block-wise manner. Our approach yields SOTA results across standard video prediction and interpolation benchmarks, with computation times for training models measured in 1-12 days using $\le$ 4 GPUs. Project page: \url{https://mask-cond-video-diffusion.github.io} Code: \url{https://mask-cond-video-diffusion.github.io/}