ICML 2023 论文列表

Spatial-temporal graph learning has emerged as the state-of-the-art solution for modeling structured spatial-temporal data in learning region representations for various urban sensing tasks (e.g., crime forecasting, traffic flow prediction). However, most existing models are vulnerable to the quality of the generated region graph due to the inartistic graph-structured information aggregation schema. The ubiquitous spatial-temporal data noise and incompleteness in real-life scenarios bring difficulties to generate high-quality region representations. In this paper, we propose a Spatial-Temporal Adversarial Graph contrastive learning model (STAG) to tackle this challenge for adaptive self-supervised graph augmentation. Specifically, we propose a learnable contrastive learning function that enables the automated distillation of important multi-view self-supervised signals for adaptive spatial-temporal graph augmentation. To enhance the representation discrimination ability and robustness, the designed adversarial contrastive learning mechanism empowers STAG to adaptively identify hard samples for better self-supervision. Finally, a cross-view contrastive learning paradigm is introduced to model the inter-dependencies across view-specific region representations and preserve the underlying relation heterogeneity. We verify the superiority of our STAG method in various spatial-temporal prediction tasks on several benchmark datasets.

Calibrating deep learning models to yield uncertainty-aware predictions is crucial as deep neural networks get increasingly deployed in safety-critical applications. While existing post-hoc calibration methods achieve impressive results on in-domain test datasets, they are limited by their inability to yield reliable uncertainty estimates in domain-shift and out-of-domain (OOD) scenarios. We aim to bridge this gap by proposing DAC, an accuracy-preserving as well as Density-Aware Calibration method based on k-nearest-neighbors (KNN). In contrast to existing post-hoc methods, we utilize hidden layers of classifiers as a source for uncertainty-related information and study their importance. We show that DAC is a generic method that can readily be combined with state-of-the-art post-hoc methods. DAC boosts the robustness of calibration performance in domain-shift and OOD, while maintaining excellent in-domain predictive uncertainty estimates. We demonstrate that DAC leads to consistently better calibration across a large number of model architectures, datasets, and metrics. Additionally, we show that DAC improves calibration substantially on recent large-scale neural networks pre-trained on vast amounts of data.

Optimal transport aligns samples across distributions by minimizing the transportation cost between them, e.g., the geometric distances. Yet, it ignores coherence structure in the data such as clusters, does not handle outliers well, and cannot integrate new data points. To address these drawbacks, we propose InfoOT, an information-theoretic extension of optimal transport that maximizes the mutual information between domains while minimizing geometric distances. The resulting objective can still be formulated as a (generalized) optimal transport problem, and can be efficiently solved by projected gradient descent. This formulation yields a new projection method that is robust to outliers and generalizes to unseen samples. Empirically, InfoOT improves the quality of alignments across benchmarks in domain adaptation, cross-domain retrieval, and single-cell alignment.

Due to privacy, storage, and other constraints, there is a growing need for unsupervised domain adaptation techniques in machine learning that do not require access to the data used to train a collection of source models. Existing methods for multi-source-free domain adaptation (MSFDA) typically train a target model using pseudo-labeled data produced by the source models, which focus on improving the pseudo-labeling techniques or proposing new training objectives. Instead, we aim to analyze the fundamental limits of MSFDA. In particular, we develop an information-theoretic bound on the generalization error of the resulting target model, which illustrates an inherent bias-variance trade-off. We then provide insights on how to balance this trade-off from three perspectives, including domain aggregation, selective pseudo-labeling, and joint feature alignment, which leads to the design of novel algorithms. Experiments on multiple datasets validate our theoretical analysis and demonstrate the state-of-art performance of the proposed algorithm, especially on some of the most challenging datasets, including Office-Home and DomainNet.

Domain generalization (DG) aims to tackle the distribution shift between training domains and unknown target domains. Generating new domains is one of the most effective approaches, yet its performance gain depends on the distribution discrepancy between the generated and target domains. Distributionally robust optimization is promising to tackle distribution discrepancy by exploring domains in an uncertainty set. However, the uncertainty set may be overwhelmingly large, leading to low-confidence prediction in DG. It is because a large uncertainty set could introduce domains containing semantically different factors from training domains. To address this issue, we propose to perform a $\textit{mo}$derately $\textit{d}$istributional $\textit{e}$xploration (MODE) for domain generalization. Specifically, MODE performs distribution exploration in an uncertainty $\textit{subset}$ that shares the same semantic factors with the training domains. We show that MODE can endow models with provable generalization performance on unknown target domains. The experimental results show that MODE achieves competitive performance compared to state-of-the-art baselines.

In many real-world applications, graph-structured data used for training and testing have differences in distribution, such as in high energy physics (HEP) where simulation data used for training may not match real experiments. Graph domain adaptation (GDA) is a method used to address these differences. However, current GDA primarily works by aligning the distributions of node representations output by a single graph neural network encoder shared across the training and testing domains, which may often yield sub-optimal solutions. This work examines different impacts of distribution shifts caused by either graph structure or node attributes and identifies a new type of shift, named conditional structure shift (CSS), which current GDA approaches are provably sub-optimal to deal with. A novel approach, called structural reweighting (StruRW), is proposed to address this issue and is tested on synthetic graphs, four benchmark datasets, and a new application in HEP. StruRW has shown significant performance improvement over the baselines in the settings with large graph structure shifts, and reasonable performance improvement when node attribute shift dominates.

Despite the emergence of principled methods for domain adaptation under label shift, their sensitivity to shifts in class conditional distributions is precariously under explored. Meanwhile, popular deep domain adaptation heuristics tend to falter when faced with label proportions shifts. While several papers modify these heuristics in attempts to handle label proportions shifts, inconsistencies in evaluation standards, datasets, and baselines make it difficult to gauge the current best practices. In this paper, we introduce RLSbench, a large-scale benchmark for *relaxed label shift*, consisting of $>$500 distribution shift pairs spanning vision, tabular, and language modalities, with varying label proportions. Unlike existing benchmarks, which primarily focus on shifts in class-conditional $p(x|y)$, our benchmark also focuses on label marginal shifts. First, we assess 13 popular domain adaptation methods, demonstrating more widespread failures under label proportion shifts than were previously known. Next, we develop an effective two-step meta-algorithm that is compatible with most domain adaptation heuristics: (i) *pseudo-balance* the data at each epoch; and (ii) adjust the final classifier with target label distribution estimate. The meta-algorithm improves existing domain adaptation heuristics under large label proportion shifts, often by 2--10% accuracy points, while conferring minimal effect ($<$0.5%) when label proportions do not shift. We hope that these findings and the availability of RLSbench will encourage researchers to rigorously evaluate proposed methods in relaxed label shift settings. Code is publicly available at https://github.com/acmi-lab/RLSbench.

Source-free domain adaptation (SFDA) is compelling because it allows adapting an off-the-shelf model to a new domain using only unlabelled data. In this work, we apply existing SFDA techniques to a challenging set of naturally-occurring distribution shifts in bioacoustics, which are very different from the ones commonly studied in computer vision. We find existing methods perform differently relative to each other than observed in vision benchmarks, and sometimes perform worse than no adaptation at all. We propose a new simple method which outperforms the existing methods on our new shifts while exhibiting strong performance on a range of vision datasets. Our findings suggest that existing SFDA methods are not as generalizable as previously thought and that considering diverse modalities can be a useful avenue for designing more robust models.

Unsupervised domain adaptation (UDA) enables the transfer of models trained on source domains to unlabeled target domains. However, transferring complex time series models presents challenges due to the dynamic temporal structure variations across domains. This leads to feature shifts in the time and frequency representations. Additionally, the label distributions of tasks in the source and target domains can differ significantly, posing difficulties in addressing label shifts and recognizing labels unique to the target domain. Effectively transferring complex time series models remains a formidable problem. We present RAINCOAT, the first model for both closed-set and universal domain adaptation on complex time series. RAINCOAT addresses feature and label shifts by considering both temporal and frequency features, aligning them across domains, and correcting for misalignments to facilitate the detection of private labels. Additionally, RAINCOAT improves transferability by identifying label shifts in target domains. Our experiments with 5 datasets and 13 state-of-the-art UDA methods demonstrate that RAINCOAT can improve transfer learning performance by up to 16.33% and can handle both closed-set and universal domain adaptation.

Supervised learning is often affected by a covariate shift in which the marginal distributions of instances (covariates $x$) of training and testing samples $p_\text{tr}(x)$ and $p_\text{te}(x)$ are different but the label conditionals coincide. Existing approaches address such covariate shift by either using the ratio $p_\text{te}(x)/p_\text{tr}(x)$ to weight training samples (reweighted methods) or using the ratio $p_\text{tr}(x)/p_\text{te}(x)$ to weight testing samples (robust methods). However, the performance of such approaches can be poor under support mismatch or when the above ratios take large values. We propose a minimax risk classification (MRC) approach for covariate shift adaptation that avoids such limitations by weighting both training and testing samples. In addition, we develop effective techniques that obtain both sets of weights and generalize the conventional kernel mean matching method. We provide novel generalization bounds for our method that show a significant increase in the effective sample size compared with reweighted methods. The proposed method also achieves enhanced classification performance in both synthetic and empirical experiments.

We consider test-time adaptation (TTA), the task of adapting a trained model to an arbitrary test domain using unlabeled input data on-the-fly during testing. A common practice of TTA is to disregard data used in training due to large memory demand and privacy leakage. However, the training data are the only source of supervision. This motivates us to investigate a proper way of using them while minimizing the side effects. To this end, we propose two lightweight yet informative proxies of the training data and a TTA method fully exploiting them. One of the proxies is composed of a small number of images synthesized (hence, less privacy-sensitive) by data condensation which minimizes their domain-specificity to capture a general underlying structure over a wide spectrum of domains. Then, in TTA, they are translated into labeled test data by stylizing them to match styles of unlabeled test samples. This enables virtually supervised test-time training. The other proxy is inter-class relations of training data, which are transferred to target model during TTA. On four public benchmarks, our method outperforms the state-of-the-art ones at remarkably less computation and memory.

Generating unlabeled data has been recently shown to help address the few-shot hypothesis adaptation (FHA) problem, where we aim to train a classifier for the target domain with a few labeled target-domain data and a well-trained source-domain classifier (i.e., a source hypothesis), for the additional information of the highly-compatible unlabeled data. However, the generated data of the existing methods are extremely similar or even the same. The strong dependency among the generated data will lead the learning to fail. In this paper, we propose a diversity-enhancing generative network (DEG-Net) for the FHA problem, which can generate diverse unlabeled data with the help of a kernel independence measure: the Hilbert-Schmidt independence criterion (HSIC). Specifically, DEG-Net will generate data via minimizing the HSIC value (i.e., maximizing the independence) among the semantic features of the generated data. By DEG-Net, the generated unlabeled data are more diverse and more effective for addressing the FHA problem. Experimental results show that the DEG-Net outperforms existing FHA baselines and further verifies that generating diverse data plays an important role in addressing the FHA problem.

In this paper, we address the problem of adapting models from a source domain to a target domain, a task that has become increasingly important due to the brittle generalization of deep neural networks. While several test-time adaptation techniques have emerged, they typically rely on synthetic toolbox data augmentations in cases of limited target data availability. We consider the challenging setting of single-shot adaptation and explore the design of augmentation strategies. We argue that augmentations utilized by existing methods are insufficient to handle large distribution shifts, and hence propose a new approach SiSTA, which first fine-tunes a generative model from the source domain using a single-shot target, and then employs novel sampling strategies for curating synthetic target data. Using experiments on a variety of benchmarks, distribution shifts and image corruptions, we find that SiSTA produces significantly improved generalization over existing baselines in face attribute detection and multi-class object recognition. Furthermore, SiSTA performs competitively to models obtained by training on larger target datasets. Our codes can be accessed at https://github.com/Rakshith-2905/SiSTA

Accurate prediction of the out-of-distribution data is desired for a learning algorithm. In domain generalization, training data from source domains tend to have different distributions from that of the target domain, while the target data are absence in the training process. We propose a Distribution Free Domain Generalization (DFDG) procedure for classification by conducting standardization to avoid the dominance of a few domains in the training process. The essence of the DFDG is its reformulating the cross domain/class discrepancy by pairwise two sample test statistics, and equally weights their importance or the covariance structures to avoid dominant domain/class. A theoretical generalization bound is established for the multi-class classification problem. The DFDG is shown to offer a superior performance in empirical studies with fewer hyperparameters, which means faster and easier implementation.

Accelerating the discovery of novel and more effective therapeutics is an important pharmaceutical problem in which deep learning is playing an increasingly significant role. However, real-world drug discovery tasks are often characterized by a scarcity of labeled data and significant covariate shift---a setting that poses a challenge to standard deep learning methods. In this paper, we present Q-SAVI, a probabilistic model able to address these challenges by encoding explicit prior knowledge of the data-generating process into a prior distribution over functions, presenting researchers with a transparent and probabilistically principled way to encode data-driven modeling preferences. Building on a novel, gold-standard bioactivity dataset that facilitates a meaningful comparison of models in an extrapolative regime, we explore different approaches to induce data shift and construct a challenging evaluation setup. We then demonstrate that using Q-SAVI to integrate contextualized prior knowledge of drug-like chemical space into the modeling process affords substantial gains in predictive accuracy and calibration, outperforming a broad range of state-of-the-art self-supervised pre-training and domain adaptation techniques.