ICLR 2023 Papers

Consider the problem of clustering $n$ objects. One can apply multiple algorithms to produce $N$ potentially different clustersings of the same objects, that is, partitions of the $n$ objects into $K$ groups. Even a single randomized algorithm can output different clusterings. This often happens when one samples from the posterior of a Bayesian model, or runs multiple MCMC chains from random initializations. A natural task is then to form a consensus among these different clusterings. The challenge in an unsupervised setting is that the optimal matching between clusters of different inputs is unknown. We model this problem as finding a barycenter (also known as Fr\'{e}chet mean) relative to the misclassification rate. We show that by lifting the problem to the space of association matrices, one can derive aggregation algorithms that circumvent the knowledge of the optimal matchings. We analyze the statistical performance of aggregation algorithms under a stochastic label perturbation model, and show that a $K$-means type algorithm followed by a local refinement step can achieve near optimal performance, with a rate that decays exponentially fast in $N$. Numerical experiments show the effectiveness of the proposed methods.

Unsupervised meta-learning (UML) essentially shares the spirit of self-supervised learning (SSL) in that their goal aims at learning models without any human supervision so that the models can be adapted to downstream tasks. Further, the learning objective of self-supervised learning, which pulls positive pairs closer and repels negative pairs, also resembles metric-based meta-learning. Metric-based meta-learning is one of the most successful meta-learning methods, which learns to minimize the distance between representations from the same class. One notable aspect of metric-based meta-learning, however, is that it is widely interpreted as a set-level problem since the inference of discriminative class prototypes (or set representations) from few examples is crucial for the performance of downstream tasks. Motivated by this, we propose Set-SimCLR, a novel self-supervised set representation learning framework for targeting UML problem. Specifically, our Set-SimCLR learns a set encoder on top of instance representations to maximize the agreement between two sets of augmented samples, which are generated by applying stochastic augmentations to a given image. We theoretically analyze how our proposed set representation learning can potentially improve the generalization performance at the meta-test. We also empirically validate its effectiveness on various benchmark datasets, showing that Set-SimCLR largely outperforms both UML and instance-level self-supervised learning baselines.

Time series analysis is of immense importance in extensive applications, such as weather forecasting, anomaly detection, and action recognition. This paper focuses on temporal variation modeling, which is the common key problem of extensive analysis tasks. Previous methods attempt to accomplish this directly from the 1D time series, which is extremely challenging due to the intricate temporal patterns. Based on the observation of multi-periodicity in time series, we ravel out the complex temporal variations into the multiple intraperiod- and interperiod-variations. To tackle the limitations of 1D time series in representation capability, we extend the analysis of temporal variations into the 2D space by transforming the 1D time series into a set of 2D tensors based on multiple periods. This transformation can embed the intraperiod- and interperiod-variations into the columns and rows of the 2D tensors respectively, making the 2D-variations to be easily modeled by 2D kernels. Technically, we propose the TimesNet with TimesBlock as a task-general backbone for time series analysis. TimesBlock can discover the multi-periodicity adaptively and extract the complex temporal variations from transformed 2D tensors by a parameter-efficient inception block. Our proposed TimesNet achieves consistent state-of-the-art in five mainstream time series analysis tasks, including short- and long-term forecasting, imputation, classification, and anomaly detection. Code is available at this repository: https://github.com/thuml/TimesNet.

Partial label learning (PLL) tackles the problem where each instance is associated with a set of candidate labels, only one of which is the ground-truth label. Most existing PLL approaches assume that both the training and test sets share an identical data distribution. However, this assumption does not hold in many real-world scenarios where the training and test data come from different distributions. In this paper, we formalize this learning scenario as a new problem called partial label unsupervised domain adaptation (PLUDA). To address this challenging PLUDA problem, we propose a novel Prototype Alignment based PLUDA method named PAPLUDA, which dynamically refines the pseudo-labels of instances from both the source and target domains by consulting the outputs of a teacher-student model in a moving-average manner, and bridges the cross-domain discrepancy through inter-domain class-prototype alignment. In addition, a teacher-student model based contrastive regularization is deployed to enhance prediction stability and hence improve the class-prototypes in both domains for PLUDA. Comprehensive experimental results demonstrate that PAPLUDA achieves state-of-the-art performance on the widely used benchmark datasets.

The neural collapse (NC) phenomenon describes an underlying geometric symmetry for deep neural networks, where both deeply learned features and classifiers converge to a simplex equiangular tight frame. It has been shown that both cross-entropy loss and mean square error can provably lead to NC. We remove NC's key assumption on the feature dimension and the number of classes, and then present a generalized neural collapse (GNC) hypothesis that effectively subsumes the original NC. Inspired by how NC characterizes the training target of neural networks, we decouple GNC into two objectives: minimal intra-class variability and maximal inter-class separability. We then use hyperspherical uniformity (which characterizes the degree of uniformity on the unit hypersphere) as a unified framework to quantify these two objectives. Finally, we propose a general objective -- hyperspherical uniformity gap (HUG), which is defined by the difference between inter-class and intra-class hyperspherical uniformity. HUG not only provably converges to GNC, but also decouples GNC into two separate objectives. Unlike cross-entropy loss that couples intra-class compactness and inter-class separability, HUG enjoys more flexibility and serves as a good alternative loss function. Empirical results show that HUG works well in terms of generalization and robustness.

Limited progress has been made in continual unsupervised learning of representations, especially in reusing, expanding, and continually disentangling learned semantic factors across data environments. We argue that this is because existing approaches treat continually-arrived data independently, without considering how they are related based on the underlying semantic factors. We address this by a new generative model describing a topologically-connected mixture of spike-and-slab distributions in the latent space, learned end-to-end in a continual fashion via principled variational inference. The learned mixture is able to automatically discover the active semantic factors underlying each data environment and to accumulate their relational structure based on that. This distilled knowledge of different data environments can further be used for generative replay and guiding continual disentangling of new semantic factors. We tested the presented method on a split version of 3DShapes to provide the first quantitative disentanglement evaluation of continually learned representations, and further demonstrated its ability to continually disentangle new representations in benchmark datasets.

Recent advances in the understanding of Generative Adversarial Networks (GANs) have led to remarkable progress in visual editing and synthesis tasks, capitalizing on the rich semantics that are embedded in the latent spaces of pre-trained GANs. However, existing methods are often tailored to specific GAN architectures and are limited to either discovering global semantic directions that do not facilitate localized control, or require some form of supervision through manually provided regions or segmentation masks. In this light, we present an architecture-agnostic approach that jointly discovers factors representing spatial parts and their appearances in an entirely unsupervised fashion. These factors are obtained by applying a semi-nonnegative tensor factorization on the feature maps, which in turn enables context-aware local image editing with pixel-level control. In addition, we show that the discovered appearance factors correspond to saliency maps that localize concepts of interest, without using any labels. Experiments on a wide range of GAN architectures and datasets show that, in comparison to the state of the art, our method is far more efficient in terms of training time and, most importantly, provides much more accurate localized control. Our code is available at: https://github.com/james-oldfield/PandA.

Graph neural networks (GNNs) continue to achieve state-of-the-art performance on many graph learning tasks, but rely on the assumption that a given graph is a sufficient approximation of the true neighborhood structure. In the presence of higher-order sequential dependencies, we show that the tendency of traditional graph representations to underfit each node's neighborhood causes existing GNNs to generalize poorly. To address this, we propose a novel Deep Graph Ensemble (DGE), which captures neighborhood variance by training an ensemble of GNNs on different neighborhood subspaces of the same node within a higher-order network structure. We show that DGE consistently outperforms existing GNNs on semisupervised and supervised tasks on six real-world data sets with known higher-order dependencies, even under a similar parameter budget. We demonstrate that learning diverse and accurate base classifiers is central to DGE's success, and discuss the implications of these findings for future work on GNNs.

One-shot non-autoregressive neural networks, different from RL-based ones, have been actively adopted for solving combinatorial optimization (CO) problems, which can be trained by the objective score in a self-supervised manner. Such methods have shown their superiority in efficiency (e.g. by parallelization) and potential for tackling predictive CO problems for decision-making under uncertainty. While the discrete constraints often become a bottleneck for gradient-based neural solvers, as currently handled in three typical ways: 1) adding a soft penalty in the objective, where a bounded violation of the constraints cannot be guaranteed, being critical to many constraint-sensitive scenarios; 2) perturbing the input to generate an approximate gradient in a black-box manner, though the constraints are exactly obeyed while the approximate gradients can hurt the performance on the objective score; 3) a compromise by developing soft algorithms whereby the output of neural networks obeys a relaxed constraint, and there can still occur an arbitrary degree of constraint-violation. Towards the ultimate goal of establishing a general framework for neural CO solver with the ability to control an arbitrary-small degree of constraint violation, in this paper, we focus on a more achievable and common setting: the cardinality constraints, which in fact can be readily encoded by a differentiable optimal transport (OT) layer. Based on this observation, we propose OT-based cardinality constraint encoding for end-to-end CO problem learning with two variants: Sinkhorn and Gumbel-Sinkhorn, whereby their violation of the constraints can be exactly characterized and bounded by our theoretical results. On synthetic and real-world CO problem instances, our methods surpass the state-of-the-art CO network and are comparable to (if not superior to) the commercial solver Gurobi. In particular, we further showcase a case study of applying our approach to the predictive portfolio optimization task on real-world asset price data, improving the Sharpe ratio from 1.1 to 2.0 of a strong LSTM+Gurobi baseline under the classic predict-then-optimize paradigm.

The use of pretrained deep neural networks represents an attractive way to achieve strong results with few data available. When specialized in dense problems such as object detection, learning local rather than global information in images has proven to be more efficient. However, for unsupervised pretraining, the popular contrastive learning requires a large batch size and, therefore, a lot of resources. To address this problem, we are interested in transformer-based object detectors that have recently gained traction in the community with good performance and with the particularity of generating many diverse object proposals. In this work, we present Proposal Selection Contrast (ProSeCo), a novel unsupervised overall pretraining approach that leverages this property. ProSeCo uses the large number of object proposals generated by the detector for contrastive learning, which allows the use of a smaller batch size, combined with object-level features to learn local information in the images. To improve the effectiveness of the contrastive loss, we introduce the object location information in the selection of positive examples to take into account multiple overlapping object proposals. When reusing pretrained backbone, we advocate for consistency in learning local information between the backbone and the detection head. We show that our method outperforms state of the art in unsupervised pretraining for object detection on standard and novel benchmarks in learning with fewer data.

Anomaly detection in time-series has a wide range of practical applications. While numerous anomaly detection methods have been proposed in the literature, a recent survey concluded that no single method is the most accurate across various datasets. To make matters worse, anomaly labels are scarce and rarely available in practice. The practical problem of selecting the most accurate model for a given dataset without labels has received little attention in the literature. This paper answers this question \textit{i.e.} Given an unlabeled dataset and a set of candidate anomaly detectors, how can we select the most accurate model? To this end, we identify three classes of surrogate (unsupervised) metrics, namely, \textit{prediction error}, \textit{model centrality}, and \textit{performance on injected synthetic anomalies}, and show that some metrics are highly correlated with standard supervised anomaly detection performance metrics such as the $F_1$ score, but to varying degrees. We formulate metric combination with multiple imperfect surrogate metrics as a robust rank aggregation problem. We then provide theoretical justification behind the proposed approach. Large-scale experiments on multiple real-world datasets demonstrate that our proposed unsupervised approach is as effective as selecting the most accurate model based on partially labeled data.

We first elucidate various fundamental properties of optimal adversarial predictors: the structure of optimal adversarial convex predictors in terms of optimal adversarial zero-one predictors, bounds relating the adversarial convex loss to the adversarial zero-one loss, and the fact that continuous predictors can get arbitrarily close to the optimal adversarial error for both convex and zero-one losses. Applying these results along with new Rademacher complexity bounds for adversarial training near initialization, we prove that for general data distributions and perturbation sets, adversarial training on shallow networks with early stopping and an idealized optimal adversary is able to achieve optimal adversarial test error. By contrast, prior theoretical work either considered specialized data distributions or only provided training error guarantees.

Indiscriminate data poisoning attacks are quite effective against supervised learning. However, not much is known about their impact on unsupervised contrastive learning (CL). This paper is the first to consider indiscriminate poisoning attacks of contrastive learning. We propose Contrastive Poisoning (CP), the first effective such attack on CL. We empirically show that Contrastive Poisoning, not only drastically reduces the performance of CL algorithms, but also attacks supervised learning models, making it the most generalizable indiscriminate poisoning attack. We also show that CL algorithms with a momentum encoder are more robust to indiscriminate poisoning, and propose a new countermeasure based on matrix completion. Code is available at: https://github.com/kaiwenzha/contrastive-poisoning.

The integration of hard constraints on neural network outputs is a very desirable capability. This allows to instill trust in AI by guaranteeing the sanity of that neural network predictions with respect to domain knowledge. Recently, this topic has received a lot of attention. However, all the existing methods usually either impose the constraints in a "weak" form at training time, with no guarantees at inference, or fail to provide a general framework that supports different tasks and constraint types. We tackle this open problem from a neuro-symbolic perspective. Our pipeline enhances a conventional neural predictor with (1) a symbolic reasoning module capable of correcting structured prediction errors and (2) a neural attention module that learns to direct the reasoning effort to focus on potential prediction errors, while keeping other outputs unchanged. This framework provides an appealing trade-off between the efficiency of constraint-free neural inference and the prohibitive cost of exhaustive reasoning at inference time. We show that our method outperforms the state of the art on visual-Sudoku, and can also benefit visual scene graph prediction. Furthermore, it can improve the performance of existing neuro-symbolic systems that lack our explicit reasoning during inference.

Asymmetric image retrieval aims to deploy compatible models on platforms of different resources to achieve a balance between computational efficiency and retrieval accuracy. The most critical issue is how to align the output features of different models. Despite the great progress, existing approaches apply strong constraints so that features or neighbor structures are strictly aligned across different models. However, such a one-to-one constraint is too strict to be well preserved for the query models with low capacity. Considering that the primary concern of the users is the rank of the returned images, we propose a generic rank preserving framework, which achieves feature compatibility and the order consistency between query and gallery models simultaneously. Specifically, we propose two alternatives to instantiate the framework. One realizes straightforward rank order preservation by directly preserving the consistency of the sorting results. To make sorting process differentiable, the Heaviside step function in sorting is approximated by the sigmoid function. The other aims to preserve a learnable monotonic mapping relationship between the returned similarity scores of query and gallery models. The mapped similarity scores of gallery model are considered as pseudo-supervision to guide the query model training. Extensive experiments on various large-scale datasets demonstrate the superiority of our two proposed methods.

This paper uses information-theoretic tools to analyze the generalization error in unsupervised domain adaptation (UDA). We present novel upper bounds for two notions of generalization errors. The first notion measures the gap between the population risk in the target domain and that in the source domain, and the second measures the gap between the population risk in the target domain and the empirical risk in the source domain. While our bounds for the first kind of error are in line with the traditional analysis and give similar insights, our bounds on the second kind of error are algorithm-dependent, which also provide insights into algorithm designs. Specifically, we present two simple techniques for improving generalization in UDA and validate them experimentally.

Federated learning (FL) is an emerging distributed machine learning framework which jointly trains a global model via a large number of local devices with data privacy protections. Its performance suffers from the non-vanishing biases introduced by the local inconsistent optimal and the rugged client-drifts by the local over-fitting. In this paper, we propose a novel and practical method, FedSpeed, to alleviate the negative impacts posed by these problems. Concretely, FedSpeed applies the prox-correction term on the current local updates to efficiently reduce the biases introduced by the prox-term, a necessary regularizer to maintain the strong local consistency. Furthermore, FedSpeed merges the vanilla stochastic gradient with a perturbation computed from an extra gradient ascent step in the neighborhood, thereby alleviating the issue of local over-fitting. Our theoretical analysis indicates that the convergence rate is related to both the communication rounds $T$ and local intervals $K$ with a tighter upper bound $\mathcal{O}(\frac{1}{T})$ if $K=\mathcal{O}(T)$. Moreover, we conduct extensive experiments on the real-world dataset to demonstrate the efficiency of our proposed FedSpeed, which converges significantly faster and achieves the state-of-the-art (SOTA) performance on the general FL experimental settings than several baselines including FedAvg, FedProx, FedCM, FedAdam, SCAFFOLD, FedDyn, FedADMM, etc.

This paper shows that emergent languages in signaling games lack meaningful word boundaries in terms of Harris's Articulation Scheme (HAS), a universal property of natural language. Emergent Languages are artificial communication protocols arising among agents. However, it is not obvious whether such a simulated language would have the same properties as natural language. In this paper, we test if they satisfy HAS. HAS states that word boundaries can be obtained solely from phonemes in natural language. We adopt HAS-based word segmentation and verify whether emergent languages have meaningful word segments. The experiment suggested they do not have, although they meet some preconditions for HAS. We discovered a gap between emergent and natural languages to be bridged, indicating that the standard signaling game satisfies prerequisites but is still missing some necessary ingredients.

Learning with few labeled tabular samples is often an essential requirement for industrial machine learning applications as varieties of tabular data suffer from high annotation costs or have difficulties in collecting new samples for novel tasks. Despite the utter importance, such a problem is quite under-explored in the field of tabular learning, and existing few-shot learning schemes from other domains are not straightforward to apply, mainly due to the heterogeneous characteristics of tabular data. In this paper, we propose a simple yet effective framework for few-shot semi-supervised tabular learning, coined Self-generated Tasks from UNlabeled Tables (STUNT). Our key idea is to self-generate diverse few-shot tasks by treating randomly chosen columns as a target label. We then employ a meta-learning scheme to learn generalizable knowledge with the constructed tasks. Moreover, we introduce an unsupervised validation scheme for hyperparameter search (and early stopping) by generating a pseudo-validation set using STUNT from unlabeled data. Our experimental results demonstrate that our simple framework brings significant performance gain under various tabular few-shot learning benchmarks, compared to prior semi- and self-supervised baselines. Code is available at https://github.com/jaehyun513/STUNT.