ICLR 2022 论文列表

Graph neural networks (GNNs) have become the standard learning architectures for graphs. GNNs have been applied to numerous domains ranging from quantum chemistry, recommender systems to knowledge graphs and natural language processing. A major issue with arbitrary graphs is the absence of canonical positional information of nodes, which decreases the representation power of GNNs to distinguish e.g. isomorphic nodes and other graph symmetries. An approach to tackle this issue is to introduce Positional Encoding (PE) of nodes, and inject it into the input layer, like in Transformers. Possible graph PE are Laplacian eigenvectors. In this work, we propose to decouple structural and positional representations to make easy for the network to learn these two essential properties. We introduce a novel generic architecture which we call \texttt{LSPE} (Learnable Structural and Positional Encodings). We investigate several sparse and fully-connected (Transformer-like) GNNs, and observe a performance increase for molecular datasets, from $1.79\%$ up to $64.14\%$ when considering learnable PE for both GNN classes.

An important characteristic of neural networks is their ability to learn representations of the input data with effective features for prediction, which is believed to be a key factor to their superior empirical performance. To better understand the source and benefit of feature learning in neural networks, we consider learning problems motivated by practical data, where the labels are determined by a set of class relevant patterns and the inputs are generated from these along with some background patterns. We prove that neural networks trained by gradient descent can succeed on these problems. The success relies on the emergence and improvement of effective features, which are learned among exponentially many candidates efficiently by exploiting the data (in particular, the structure of the input distribution). In contrast, no linear models on data-independent features of polynomial sizes can learn to as good errors. Furthermore, if the specific input structure is removed, then no polynomial algorithm in the Statistical Query model can learn even weakly. These results provide theoretical evidence showing that feature learning in neural networks depends strongly on the input structure and leads to the superior performance. Our preliminary experimental results on synthetic and real data also provide positive support.

Transformers are transforming the landscape of computer vision, especially for recognition tasks. Detection transformers are the first fully end-to-end learning systems for object detection, while vision transformers are the first fully transformer-based architecture for image classification. In this paper, we integrate Vision and Detection Transformers (ViDT) to build an effective and efficient object detector. ViDT introduces a reconfigured attention module to extend the recent Swin Transformer to be a standalone object detector, followed by a computationally efficient transformer decoder that exploits multi-scale features and auxiliary techniques essential to boost the detection performance without much increase in computational load. Extensive evaluation results on the Microsoft COCO benchmark dataset demonstrate that ViDT obtains the best AP and latency trade-off among existing fully transformer-based object detectors, and achieves 49.2AP owing to its high scalability for large models. We release the code and trained models at https://github.com/naver-ai/vidt.

We consider the problem of using expert data with unobserved confounders for imitation and reinforcement learning. We begin by defining the problem of learning from confounded expert data in a contextual MDP setup. We analyze the limitations of learning from such data with and without external reward and propose an adjustment of standard imitation learning algorithms to fit this setup. In addition, we discuss the problem of distribution shift between the expert data and the online environment when partial observability is present in the data. We prove possibility and impossibility results for imitation learning under arbitrary distribution shift of the missing covariates. When additional external reward is provided, we propose a sampling procedure that addresses the unknown shift and prove convergence to an optimal solution. Finally, we validate our claims empirically on challenging assistive healthcare and recommender system simulation tasks.

Multimodal variational autoencoders (VAEs) have shown promise as efficient generative models for weakly-supervised data. Yet, despite their advantage of weak supervision, they exhibit a gap in generative quality compared to unimodal VAEs, which are completely unsupervised. In an attempt to explain this gap, we uncover a fundamental limitation that applies to a large family of mixture-based multimodal VAEs. We prove that the sub-sampling of modalities enforces an undesirable upper bound on the multimodal ELBO and thereby limits the generative quality of the respective models. Empirically, we showcase the generative quality gap on both synthetic and real data and present the tradeoffs between different variants of multimodal VAEs. We find that none of the existing approaches fulfills all desired criteria of an effective multimodal generative model when applied on more complex datasets than those used in previous benchmarks. In summary, we identify, formalize, and validate fundamental limitations of VAE-based approaches for modeling weakly-supervised data and discuss implications for real-world applications.

Existing continual learning methods use Batch Normalization (BN) to facilitate training and improve generalization across tasks. However, the non-i.i.d and non-stationary nature of continual learning data, especially in the online setting, amplify the discrepancy between training and testing in BN and hinder the performance of older tasks. In this work, we study the cross-task normalization effect of BN in online continual learning where BN normalizes the testing data using moments biased towards the current task, resulting in higher catastrophic forgetting. This limitation motivates us to propose a simple yet effective method that we call Continual Normalization (CN) to facilitate training similar to BN while mitigating its negative effect. Extensive experiments on different continual learning algorithms and online scenarios show that CN is a direct replacement for BN and can provide substantial performance improvements. Our implementation will be made publicly available upon acceptance.

We present a new method for one shot domain adaptation. The input to our method is trained GAN that can produce images in domain A and a single reference image I_B from domain B. The proposed algorithm can translate any output of the trained GAN from domain A to domain B. There are two main advantages of our method compared to the current state of the art: First, our solution achieves higher visual quality, e.g. by noticeably reducing overfitting. Second, our solution allows for more degrees of freedom to control the domain gap, i.e. what aspects of image I_B are used to define the domain B. Technically, we realize the new method by building on a pre-trained StyleGAN generator as GAN and a pre-trained CLIP model for representing the domain gap. We propose several new regularizers for controlling the domain gap to optimize the weights of the pre-trained StyleGAN generator to output images in domain B instead of domain A. The regularizers prevent the optimization from taking on too many attributes of the single reference image. Our results show significant visual improvements over the state of the art as well as multiple applications that highlight improved control.

Training Graph Neural Networks (GNNs) on large graphs is a fundamental challenge due to the high memory usage, which is mainly occupied by activations (e.g., node embeddings). Previous works usually focus on reducing the number of nodes retained in memory. In parallel, unlike what has been developed for other types of neural networks, training with compressed activation maps is less explored for GNNs. This extension is notoriously difficult to implement due to the miss of necessary tools in common graph learning packages. To unleash the potential of this direction, we provide { an} optimized GPU implementation which supports training GNNs with compressed activations. Based on the implementation, we propose a memory-efficient framework called ``EXACT'', which for the first time demonstrate the potential and evaluate the feasibility of training GNNs with compressed activations. We systematically analyze the trade-off among the memory saving, time overhead, and accuracy drop. In practice, EXACT can reduce the memory footprint of activations by up to $32\times$ with $0.2$-$0.5\%$ accuracy drop and $10$-$25\%$ time overhead across different models and datasets. We implement EXACT as an extension for Pytorch Geometric and Pytorch. In practice, for Pytorch Geometric, EXACT can trim down the hardware requirement of training a three-layer full-batch GraphSAGE on \textit{ogbn-products} from a 48GB GPU to a 12GB GPU.

Light-weight convolutional neural networks (CNNs) are the de-facto for mobile vision tasks. Their spatial inductive biases allow them to learn representations with fewer parameters across different vision tasks. However, these networks are spatially local. To learn global representations, self-attention-based vision trans-formers (ViTs) have been adopted. Unlike CNNs, ViTs are heavy-weight. In this paper, we ask the following question: is it possible to combine the strengths of CNNs and ViTs to build a light-weight and low latency network for mobile vision tasks? Towards this end, we introduce MobileViT, a light-weight and general-purpose vision transformer for mobile devices. MobileViT presents a different perspective for the global processing of information with transformers, i.e., transformers as convolutions. Our results show that MobileViT significantly outperforms CNN- and ViT-based networks across different tasks and datasets. On the ImageNet-1k dataset, MobileViT achieves top-1 accuracy of 78.4% with about 6 million parameters, which is 3.2% and 6.2% more accurate than MobileNetv3 (CNN-based) and DeIT (ViT-based) for a similar number of parameters. On the MS-COCO object detection task, MobileViT is 5.7% more accurate than MobileNetv3 for a similar number of parameters. Our source code is open-source and available at: https://github.com/apple/ml-cvnets

Reinforcement learning can train policies that effectively perform complex tasks. However for long-horizon tasks, the performance of these methods degrades with horizon, often necessitating reasoning over and chaining lower-level skills. Hierarchical reinforcement learning aims to enable this by providing a bank of low-level skills as action abstractions. Hierarchies can further improve on this by abstracting the space states as well. We posit that a suitable state abstraction should depend on the capabilities of the available lower-level policies. We propose Value Function Spaces: a simple approach that produces such a representation by using the value functions corresponding to each lower-level skill. These value functions capture the affordances of the scene, thus forming a representation that compactly abstracts task relevant information and robustly ignores distractors. Empirical evaluations for maze-solving and robotic manipulation tasks demonstrate that our approach improves long-horizon performance and enables better zero-shot generalization than alternative model-free and model-based methods.

Large Language Models (LMs) are known to encode world knowledge in their parameters as they pretrain on a vast amount of web corpus, which is often utilized for performing knowledge-dependent downstream tasks such as question answering, fact-checking, and open dialogue. In real-world scenarios, the world knowledge stored in the LMs can quickly become outdated as the world changes, but it is non-trivial to avoid catastrophic forgetting and reliably acquire new knowledge while preserving invariant knowledge. To push the community towards better maintenance of ever-changing LMs, we formulate a new continual learning (CL) problem called Continual Knowledge Learning (CKL). We construct a new benchmark and metric to quantify the retention of time-invariant world knowledge, the update of outdated knowledge, and the acquisition of new knowledge. We adopt applicable recent methods from literature to create several strong baselines. Through extensive experiments, we find that CKL exhibits unique challenges that are not addressed in previous CL setups, where parameter expansion is necessary to reliably retain and learn knowledge simultaneously. By highlighting the critical causes of knowledge forgetting, we show that CKL is a challenging and important problem that helps us better understand and train ever-changing LMs.

The Shapley value is one of the most widely used measures of feature importance partly as it measures a feature's average effect on a model's prediction. We introduce joint Shapley values, which directly extend Shapley's axioms and intuitions: joint Shapley values measure a set of features' average effect on a model's prediction. We prove the uniqueness of joint Shapley values, for any order of explanation. Results for games show that joint Shapley values present different insights from existing interaction indices, which assess the effect of a feature within a set of features. The joint Shapley values seem to provide sensible results in ML attribution problems. With binary features, we present a presence-adjusted global value that is more consistent with local intuitions than the usual approach.

Reconstructing medical images from partial measurements is an important inverse problem in Computed Tomography (CT) and Magnetic Resonance Imaging (MRI). Existing solutions based on machine learning typically train a model to directly map measurements to medical images, leveraging a training dataset of paired images and measurements. These measurements are typically synthesized from images using a fixed physical model of the measurement process, which hinders the generalization capability of models to unknown measurement processes. To address this issue, we propose a fully unsupervised technique for inverse problem solving, leveraging the recently introduced score-based generative models. Specifically, we first train a score-based generative model on medical images to capture their prior distribution. Given measurements and a physical model of the measurement process at test time, we introduce a sampling method to reconstruct an image consistent with both the prior and the observed measurements. Our method does not assume a fixed measurement process during training, and can thus be flexibly adapted to different measurement processes at test time. Empirically, we observe comparable or better performance to supervised learning techniques in several medical imaging tasks in CT and MRI, while demonstrating significantly better generalization to unknown measurement processes.

In practical situations, the tree ensemble is one of the most popular models along with neural networks. A soft tree is a variant of a decision tree. Instead of using a greedy method for searching splitting rules, the soft tree is trained using a gradient method in which the entire splitting operation is formulated in a differentiable form. Although ensembles of such soft trees have been used increasingly in recent years, little theoretical work has been done to understand their behavior. By considering an ensemble of infinite soft trees, this paper introduces and studies the Tree Neural Tangent Kernel (TNTK), which provides new insights into the behavior of the infinite ensemble of soft trees. Using the TNTK, we theoretically identify several non-trivial properties, such as global convergence of the training, the equivalence of the oblivious tree structure, and the degeneracy of the TNTK induced by the deepening of the trees.

We introduce Noisy Feature Mixup (NFM), an inexpensive yet effective method for data augmentation that combines the best of interpolation based training and noise injection schemes. Rather than training with convex combinations of pairs of examples and their labels, we use noise-perturbed convex combinations of pairs of data points in both input and feature space. This method includes mixup and manifold mixup as special cases, but it has additional advantages, including better smoothing of decision boundaries and enabling improved model robustness. We provide theory to understand this as well as the implicit regularization effects of NFM. Our theory is supported by empirical results, demonstrating the advantage of NFM, as compared to mixup and manifold mixup. We show that residual networks and vision transformers trained with NFM have favorable trade-offs between predictive accuracy on clean data and robustness with respect to various types of data perturbation across a range of computer vision benchmark datasets.

End-to-end (geometric) deep learning has seen first successes in approximating the solution of combinatorial optimization problems. However, generating data in the realm of NP-hard/-complete tasks brings practical and theoretical challenges, resulting in evaluation protocols that are too optimistic. Specifically, most datasets only capture a simpler subproblem and likely suffer from spurious features. We investigate these effects by studying adversarial robustness -a local generalization property- to reveal hard, model-specific instances and spurious features. For this purpose, we derive perturbation models for SAT and TSP. Unlike in other applications, where perturbation models are designed around subjective notions of imperceptibility, our perturbation models are efficient and sound, allowing us to determine the true label of perturbed samples without a solver. Surprisingly, with such perturbations, a sufficiently expressive neural solver does not suffer from the limitations of the accuracy-robustness trade-off common in supervised learning. Although such robust solvers exist, we show empirically that the assessed neural solvers do not generalize well w.r.t. small perturbations of the problem instance.

Value approximation using deep neural networks is at the heart of off-policy deep reinforcement learning, and is often the primary module that provides learning signals to the rest of the algorithm. While multi-layer perceptron networks are universal function approximators, recent works in neural kernel regression suggest the presence of a \textit{spectral bias}, where fitting high-frequency components of the value function requires exponentially more gradient update steps than the low-frequency ones. In this work, we re-examine off-policy reinforcement learning through the lens of kernel regression and propose to overcome such bias via a composite neural tangent kernel. With just a single line-change, our approach, the Fourier feature networks (FFN) produce state-of-the-art performance on challenging continuous control domains with only a fraction of the compute. Faster convergence and better off-policy stability also make it possible to remove the target network without suffering catastrophic divergences, which further reduces TD(0)'s estimation bias on a few tasks. Code and analysis available at https://geyang.github.io/ffn.

Integral pose regression combines an implicit heatmap with end-to-end training for human body and hand pose estimation. Unlike detection-based heatmap methods, which decode final joint positions from the heatmap with a non-differentiable argmax operation, integral regression methods apply a differentiable expectation operation. This paper offers a deep dive into the inference and back-propagation of integral pose regression to better understand the differences in performance and training compared to detection-based methods. For inference, we give theoretical support as to why expectation should always be better than the argmax operation, i.e. integral regression should always outperform detection. Yet, in practice, this is observed only in hard cases because the heatmap activation for regression shrinks in easy cases. We then experimentally show that activation shrinkage is one of the leading causes for integral regression's inferior performance. For back-propagation, we theoretically and empirically analyze the gradients to explain the slow training speed of integral regression. Based on these findings, we incorporate the supervision of a spatial prior to speed up training and improve performance.

We show that the simplest actor-critic method — a linear softmax policy updated with TD through interaction with a linear MDP, but featuring no explicit regularization or exploration — does not merely find an optimal policy, but moreover prefers high entropy optimal policies. To demonstrate the strength of this bias, the algorithm not only has no regularization, no projections, and no exploration like $\epsilon$-greedy, but is moreover trained on a single trajectory with no resets. The key consequence of the high entropy bias is that uniform mixing assumptions on the MDP, which exist in some form in all prior work, can be dropped: the implicit regularization of the high entropy bias is enough to ensure that all chains mix and an optimal policy is reached with high probability. As auxiliary contributions, this work decouples concerns between the actor and critic by writing the actor update as an explicit mirror descent, provides tools to uniformly bound mixing times within KL balls of policy space, and provides a projection-free TD analysis with its own implicit bias which can be run from an unmixed starting distribution.