NeurIPS 2023 Papers

Deeper Vision Transformers (ViTs) are more challenging to train. We expose a degradation problem in deeper layers of ViT when using masked image modeling (MIM) for pre-training. To ease the training of deeper ViTs, we introduce a self-supervised learning framework called $\textbf{M}$asked $\textbf{I}$mage $\textbf{R}$esidual $\textbf{L}$earning ($\textbf{MIRL}$), which significantly alleviates the degradation problem, making scaling ViT along depth a promising direction for performance upgrade. We reformulate the pre-training objective for deeper layers of ViT as learning to recover the residual of the masked image. We provide extensive empirical evidence showing that deeper ViTs can be effectively optimized using MIRL and easily gain accuracy from increased depth. With the same level of computational complexity as ViT-Base and ViT-Large, we instantiate $4.5{\times}$ and $2{\times}$ deeper ViTs, dubbed ViT-S-54 and ViT-B-48. The deeper ViT-S-54, costing $3{\times}$ less than ViT-Large, achieves performance on par with ViT-Large. ViT-B-48 achieves 86.2\% top-1 accuracy on ImageNet. On one hand, deeper ViTs pre-trained with MIRL exhibit excellent generalization capabilities on downstream tasks, such as object detection and semantic segmentation. On the other hand, MIRL demonstrates high pre-training efficiency. With less pre-training time, MIRL yields competitive performance compared to other approaches.

Value decomposition methods have gained popularity in the field of cooperative multi-agent reinforcement learning. However, almost all existing methods follow the principle of Individual Global Max (IGM) or its variants, which limits their problem-solving capabilities. To address this, we propose a dual self-awareness value decomposition framework, inspired by the notion of dual self-awareness in psychology, that entirely rejects the IGM premise. Each agent consists of an ego policy for action selection and an alter ego value function to solve the credit assignment problem. The value function factorization can ignore the IGM assumption by utilizing an explicit search procedure. On the basis of the above, we also suggest a novel anti-ego exploration mechanism to avoid the algorithm becoming stuck in a local optimum. As the first fully IGM-free value decomposition method, our proposed framework achieves desirable performance in various cooperative tasks.

Property prediction on molecular graphs is an important application of Graph Neural Networks (GNNs). Recently, unlabeled molecular data has become abundant, which facilitates the rapid development of self-supervised learning for GNNs in the chemical domain. In this work, we propose pretraining GNNs at the fragment level, a promising middle ground to overcome the limitations of node-level and graph-level pretraining. Borrowing techniques from recent work on principal subgraph mining, we obtain a compact vocabulary of prevalent fragments from a large pretraining dataset. From the extracted vocabulary, we introduce several fragment-based contrastive and predictive pretraining tasks. The contrastive learning task jointly pretrains two different GNNs: one on molecular graphs and the other on fragment graphs, which represents higher-order connectivity within molecules. By enforcing consistency between the fragment embedding and the aggregated embedding of the corresponding atoms from the molecular graphs, we ensure that the embeddings capture structural information at multiple resolutions. The structural information of fragment graphs is further exploited to extract auxiliary labels for graph-level predictive pretraining. We employ both the pretrained molecular-based and fragment-based GNNs for downstream prediction, thus utilizing the fragment information during finetuning. Our graph fragment-based pretraining (GraphFP) advances the performances on 5 out of 8 common molecular benchmarks and improves the performances on long-range biological benchmarks by at least 11.5%. Code is available at: https://github.com/lvkd84/GraphFP.

Positive-Unlabeled (PU) learning aims to achieve high-accuracy binary classification with limited labeled positive examples and numerous unlabeled ones. Existing cost-sensitive-based methods often rely on strong assumptions that examples with an observed positive label were selected entirely at random. In fact, the uneven distribution of labels is prevalent in real-world PU problems, indicating that most actual positive and unlabeled data are subject to selection bias. In this paper, we propose a PU learning enhancement (PUe) algorithm based on causal inference theory, which employs normalized propensity scores and normalized inverse probability weighting (NIPW) techniques to reconstruct the loss function, thus obtaining a consistent, unbiased estimate of the classifier and enhancing the model's performance. Moreover, we investigate and propose a method for estimating propensity scores in deep learning using regularization techniques when the labeling mechanism is unknown. Our experiments on three benchmark datasets demonstrate the proposed PUe algorithm significantly improves the accuracy of classifiers on non-uniform label distribution datasets compared to advanced cost-sensitive PU methods. Codes are available at https://github.com/huawei-noah/Noah-research/tree/master/PUe and https://gitee.com/mindspore/models/tree/master/research/cv/PUe.

In this paper we tackle the problem of Generalized Category Discovery (GCD). Specifically, given a dataset with labelled and unlabelled images, the task is to cluster all images in the unlabelled subset, whether or not they belong to the labelled categories. Our first contribution is to recognise that most existing GCD benchmarks only contain labels for a single clustering of the data, making it difficult to ascertain whether models are leveraging the available labels to solve the GCD task, or simply solving an unsupervised clustering problem. As such, we present a synthetic dataset, named 'Clevr-4', for category discovery. Clevr-4 contains four equally valid partitions of the data, i.e based on object 'shape', 'texture' or 'color' or 'count'. To solve the task, models are required to extrapolate the taxonomy specified by labelled set, rather than simply latch onto a single natural grouping of the data. We use this dataset to demonstrate the limitations of unsupervised clustering in the GCD setting, showing that even very strong unsupervised models fail on Clevr-4. We further use Clevr-4 to examine the weaknesses of existing GCD algorithms, and propose a new method which addresses these shortcomings, leveraging consistent findings from the representation learning literature to do so. Our simple solution, which is based on `Mean Teachers' and termed $\mu$GCD, substantially outperforms implemented baselines on Clevr-4. Finally, when we transfer these findings to real data on the challenging Semantic Shift Benchmark suite, we find that $\mu$GCD outperforms all prior work, setting a new state-of-the-art.

Remote sensing images present unique challenges to image analysis due to the extensive geographic coverage, hardware limitations, and misaligned multi-scale images. This paper revisits the classical multi-scale representation learning prob- lem but under the general framework of self-supervised learning for remote sensing image understanding. We present Cross-Scale MAE, a self-supervised model built upon the Masked Auto-Encoder (MAE). During pre-training, Cross-Scale MAE employs scale augmentation techniques and enforces cross-scale consistency constraints through both contrastive and generative losses to ensure consistent and meaningful representations well-suited for a wide range of downstream tasks. Further, our implementation leverages the xFormers library to accelerate network pre-training on a single GPU while maintaining the quality of learned represen- tations. Experimental evaluations demonstrate that Cross-Scale MAE exhibits superior performance compared to standard MAE and other state-of-the-art remote sensing MAE methods.

Flexible sensors are promising for ubiquitous sensing of human status due to their flexibility and easy integration as wearable systems. However, on-body displacement of sensors is inevitable since the device cannot be firmly worn at a fixed position across different sessions. This displacement issue causes complicated patterns and significant challenges to subsequent machine learning algorithms. Our work proposes a novel self-adaptive motion tracking network to address this challenge. Our network consists of three novel components: i) a light-weight learnable Affine Transformation layer whose parameters can be tuned to efficiently adapt to unknown displacements; ii) a Fourier-encoded LSTM network for better pattern identification; iii) a novel sequence discrepancy loss equipped with auxiliary regressors for unsupervised tuning of Affine Transformation parameters.

Recently, learning with soft labels has been shown to achieve better performance than learning with hard labels in terms of model generalization, calibration, and robustness. However, collecting pointwise labeling confidence for all training examples can be challenging and time-consuming in real-world scenarios. This paper delves into a novel weakly supervised binary classification problem called confidence-difference (ConfDiff) classification. Instead of pointwise labeling confidence, we are given only unlabeled data pairs with confidence difference that specifies the difference in the probabilities of being positive. We propose a risk-consistent approach to tackle this problem and show that the estimation error bound achieves the optimal convergence rate. We also introduce a risk correction approach to mitigate overfitting problems, whose consistency and convergence rate are also proven. Extensive experiments on benchmark data sets and a real-world recommender system data set validate the effectiveness of our proposed approaches in exploiting the supervision information of the confidence difference.

We have recently seen great progress in learning interpretable music representations, ranging from basic factors, such as pitch and timbre, to high-level concepts, such as chord and texture. However, most methods rely heavily on music domain knowledge. It remains an open question what general computational principles *give rise to* interpretable representations, especially low-dim factors that agree with human perception. In this study, we take inspiration from modern physics and use *physical symmetry* as a self-consistency constraint for the latent space. Specifically, it requires the prior model that characterises the dynamics of the latent states to be *equivariant* with respect to certain group transformations. We show that physical symmetry leads the model to learn a *linear* pitch factor from unlabelled monophonic music audio in a self-supervised fashion. In addition, the same methodology can be applied to computer vision, learning a 3D Cartesian space from videos of a simple moving object without labels. Furthermore, physical symmetry naturally leads to *counterfactual representation augmentation*, a new technique which improves sample efficiency.

Transformers have achieved remarkable success in a wide range of natural language processing and computer vision applications. However, the representation capacity of a deep transformer model is degraded due to the over-smoothing issue in which the token representations become identical when the model's depth grows. In this work, we show that self-attention layers in transformers minimize a functional which promotes smoothness, thereby causing token uniformity. We then propose a novel regularizer that penalizes the norm of the difference between the smooth output tokens from self-attention and the input tokens to preserve the fidelity of the tokens. Minimizing the resulting regularized energy functional, we derive the Neural Transformer with a Regularized Nonlocal Functional (NeuTRENO), a novel class of transformer models that can mitigate the over-smoothing issue. We empirically demonstrate the advantages of NeuTRENO over the baseline transformers and state-of-the-art methods in reducing the over-smoothing of token representations on various practical tasks, including object classification, image segmentation, and language modeling.

We present HUME, a simple model-agnostic framework for inferring human labeling of a given dataset without any external supervision. The key insight behind our approach is that classes defined by many human labelings are linearly separable regardless of the representation space used to represent a dataset. HUME utilizes this insight to guide the search over all possible labelings of a dataset to discover an underlying human labeling. We show that the proposed optimization objective is strikingly well-correlated with the ground truth labeling of the dataset. In effect, we only train linear classifiers on top of pretrained representations that remain fixed during training, making our framework compatible with any large pretrained and self-supervised model. Despite its simplicity, HUME outperforms a supervised linear classifier on top of self-supervised representations on the STL-10 dataset by a large margin and achieves comparable performance on the CIFAR-10 dataset. Compared to the existing unsupervised baselines, HUME achieves state-of-the-art performance on four benchmark image classification datasets including the large-scale ImageNet-1000 dataset. Altogether, our work provides a fundamentally new view to tackle unsupervised learning by searching for consistent labelings between different representation spaces.

In the era of extensive intersection between art and Artificial Intelligence (AI), such as image generation and fiction co-creation, AI for music remains relatively nascent, particularly in music understanding. This is evident in the limited work on deep music representations, the scarcity of large-scale datasets, and the absence of a universal and community-driven benchmark. To address this issue, we introduce the Music Audio Representation Benchmark for universaL Evaluation, termed MARBLE. It aims to provide a benchmark for various Music Information Retrieval (MIR) tasks by defining a comprehensive taxonomy with four hierarchy levels, including acoustic, performance, score, and high-level description. We then establish a unified protocol based on 18 tasks on 12 public-available datasets, providing a fair and standard assessment of representations of all open-sourced pre-trained models developed on music recordings as baselines. Besides, MARBLE offers an easy-to-use, extendable, and reproducible suite for the community, with a clear statement on copyright issues on datasets. Results suggest recently proposed large-scale pre-trained musical language models perform the best in most tasks, with room for further improvement. The leaderboard and toolkit repository are published to promote future music AI research.

Recently, unsupervised adversarial training (AT) has been highlighted as a means of achieving robustness in models without any label information. Previous studies in unsupervised AT have mostly focused on implementing self-supervised learning (SSL) frameworks, which maximize the instance-wise classification loss to generate adversarial examples. However, we observe that simply maximizing the self-supervised training loss with an untargeted adversarial attack often results in generating ineffective adversaries that may not help improve the robustness of the trained model, especially for non-contrastive SSL frameworks without negative examples. To tackle this problem, we propose a novel positive mining for targeted adversarial attack to generate effective adversaries for adversarial SSL frameworks. Specifically, we introduce an algorithm that selects the most confusing yet similar target example for a given instance based on entropy and similarity, and subsequently perturbs the given instance towards the selected target. Our method demonstrates significant enhancements in robustness when applied to non-contrastive SSL frameworks, and less but consistent robustness improvements with contrastive SSL frameworks, on the benchmark datasets.

Federated Learning (FL) has emerged as a potent framework for training models across distributed data sources while maintaining data privacy. Nevertheless, it faces challenges with limited high-quality labels and non-IID client data, particularly in applications like autonomous driving. To address these hurdles, we navigate the uncharted waters of Semi-Supervised Federated Object Detection (SSFOD). We present a pioneering SSFOD framework, designed for scenarios where labeled data reside only at the server while clients possess unlabeled data. Notably, our method represents the inaugural implementation of SSFOD for clients with 0% labeled non-IID data, a stark contrast to previous studies that maintain some subset of labels at each client. We propose FedSTO, a two-stage strategy encompassing Selective Training followed by Orthogonally enhanced full-parameter training, to effectively address data shift (e.g. weather conditions) between server and clients. Our contributions include selectively refining the backbone of the detector to avert overfitting, orthogonality regularization to boost representation divergence, and local EMA-driven pseudo label assignment to yield high-quality pseudo labels. Extensive validation on prominent autonomous driving datasets (BDD100K, Cityscapes, and SODA10M) attests to the efficacy of our approach, demonstrating state-of-the-art results. Remarkably, FedSTO, using just 20-30% of labels, performs nearly as well as fully-supervised centralized training methods.

Webly supervised learning has attracted increasing attention for its effectiveness in exploring publicly accessible data at scale without manual annotation. However, most existing methods of learning with web datasets are faced with challenges from label noise, and they have limited assumptions on clean samples under various noise. For instance, web images retrieved with queries of ”tiger cat“ (a cat species) and ”drumstick“ (a musical instrument) are almost dominated by images of tigers and chickens, which exacerbates the challenge of fine-grained visual concept learning. In this case, exploiting both web images and their associated texts is a requisite solution to combat real-world noise. In this paper, we propose Cross-modality Aligned Prototypes (CAPro), a unified prototypical contrastive learning framework to learn visual representations with correct semantics. For one thing, we leverage textual prototypes, which stem from the distinct concept definition of classes, to select clean images by text matching and thus disambiguate the formation of visual prototypes. For another, to handle missing and mismatched noisy texts, we resort to the visual feature space to complete and enhance individual texts and thereafter improve text matching. Such semantically aligned visual prototypes are further polished up with high-quality samples, and engaged in both cluster regularization and noise removal. Besides, we propose collective bootstrapping to encourage smoother and wiser label reference from appearance-similar instances in a manner of dictionary look-up. Extensive experiments on WebVision1k and NUS-WIDE (Web) demonstrate that CAPro well handles realistic noise under both single-label and multi-label scenarios. CAPro achieves new state-of-the-art performance and exhibits robustness to open-set recognition. Codes are available at https://github.com/yuleiqin/capro.

Neural network based computer vision systems are typically built on a backbone, a pretrained or randomly initialized feature extractor. Several years ago, the default option was an ImageNet-trained convolutional neural network. However, the recent past has seen the emergence of countless backbones pretrained using various algorithms and datasets. While this abundance of choice has led to performance increases for a range of systems, it is difficult for practitioners to make informed decisions about which backbone to choose. Battle of the Backbones (BoB) makes this choice easier by benchmarking a diverse suite of pretrained models, including vision-language models, those trained via self-supervised learning, and the Stable Diffusion backbone, across a diverse set of computer vision tasks ranging from classification to object detection to OOD generalization and more. Furthermore, BoB sheds light on promising directions for the research community to advance computer vision by illuminating strengths and weakness of existing approaches through a comprehensive analysis conducted on more than 1500 training runs. While vision transformers (ViTs) and self-supervised learning (SSL) are increasingly popular, we find that convolutional neural networks pretrained in a supervised fashion on large training sets still perform best on most tasks among the models we consider. Moreover, in apples-to-apples comparisons on the same architectures and similarly sized pretraining datasets, we find that SSL backbones are highly competitive, indicating that future works should perform SSL pretraining with advanced architectures and larger pretraining datasets. We release the raw results of our experiments along with code that allows researchers to put their own backbones through the gauntlet here: https://github.com/hsouri/Battle-of-the-Backbones.

Supervised matrix factorization (SMF) is a classical machine learning method that simultaneously seeks feature extraction and classification tasks, which are not necessarily a priori aligned objectives. Our goal is to use SMF to learn low-rank latent factors that offer interpretable, data-reconstructive, and class-discriminative features, addressing challenges posed by high-dimensional data. Training SMF model involves solving a nonconvex and possibly constrained optimization with at least three blocks of parameters. Known algorithms are either heuristic or provide weak convergence guarantees for special cases. In this paper, we provide a novel framework that `lifts' SMF as a low-rank matrix estimation problem in a combined factor space and propose an efficient algorithm that provably converges exponentially fast to a global minimizer of the objective with arbitrary initialization under mild assumptions. Our framework applies to a wide range of SMF-type problems for multi-class classification with auxiliary features. To showcase an application, we demonstrate that our algorithm successfully identified well-known cancer-associated gene groups for various cancers.

Most existing works on federated bandits take it for granted that all clients are altruistic about sharing their data with the server for the collective good whenever needed. Despite their compelling theoretical guarantee on performance and communication efficiency, this assumption is overly idealistic and oftentimes violated in practice, especially when the algorithm is operated over self-interested clients, who are reluctant to share data without explicit benefits. Negligence of such self-interested behaviors can significantly affect the learning efficiency and even the practical operability of federated bandit learning. In light of this, we aim to spark new insights into this under-explored research area by formally introducing an incentivized communication problem for federated bandits, where the server shall motivate clients to share data by providing incentives. Without loss of generality, we instantiate this bandit problem with the contextual linear setting and propose the first incentivized communication protocol, namely, Inc-FedUCB, that achieves near-optimal regret with provable communication and incentive cost guarantees. Extensive empirical experiments on both synthetic and real-world datasets further validate the effectiveness of the proposed method across various environments.

This paper introduces a new approach to address the issue of class imbalance in graph neural networks (GNNs) for learning on graph-structured data. Our approach integrates imbalanced node classification and Bias-Variance Decomposition, establishing a theoretical framework that closely relates data imbalance to model variance. We also leverage graph augmentation technique to estimate the variance and design a regularization term to alleviate the impact of imbalance. Exhaustive tests are conducted on multiple benchmarks, including naturally imbalanced datasets and public-split class-imbalanced datasets, demonstrating that our approach outperforms state-of-the-art methods in various imbalanced scenarios. This work provides a novel theoretical perspective for addressing the problem of imbalanced node classification in GNNs.