NeurIPS 2023 论文列表

Modeling weather and climate is an essential endeavor to understand the near- and long-term impacts of climate change, as well as to inform technology and policymaking for adaptation and mitigation efforts. In recent years, there has been a surging interest in applying data-driven methods based on machine learning for solving core problems such as weather forecasting and climate downscaling. Despite promising results, much of this progress has been impaired due to the lack of large-scale, open-source efforts for reproducibility, resulting in the use of inconsistent or underspecified datasets, training setups, and evaluations by both domain scientists and artificial intelligence researchers. We introduce ClimateLearn, an open-source PyTorch library that vastly simplifies the training and evaluation of machine learning models for data-driven climate science. ClimateLearn consists of holistic pipelines for dataset processing (e.g., ERA5, CMIP6, PRISM), implementing state-of-the-art deep learning models (e.g., Transformers, ResNets), and quantitative and qualitative evaluation for standard weather and climate modeling tasks. We supplement these functionalities with extensive documentation, contribution guides, and quickstart tutorials to expand access and promote community growth. We have also performed comprehensive forecasting and downscaling experiments to showcase the capabilities and key features of our library. To our knowledge, ClimateLearn is the first large-scale, open-source effort for bridging research in weather and climate modeling with modern machine learning systems. Our library is available publicly at https://github.com/aditya-grover/climate-learn.

Federated learning has a significant advantage in protecting information privacy. Many scholars proposed various secure learning methods within the framework of federated learning but the study on secure federated unsupervised learning especially clustering is limited. We in this work propose a secure kernelized factorization method for federated spectral clustering on distributed dataset. The method is non-trivial because the kernel or similarity matrix for spectral clustering is computed by data pairs, which violates the principle of privacy protection. Our method implicitly constructs an approximation for the kernel matrix on distributed data such that we can perform spectral clustering under the constraint of privacy protection. We provide a convergence guarantee of the optimization algorithm, reconstruction error bounds of the Gaussian kernel matrix, and the sufficient condition of correct clustering of our method. We also present some results of differential privacy. Numerical results on synthetic and real datasets demonstrate that the proposed method is efficient and accurate in comparison to the baselines.

Creating large-scale high-quality labeled datasets is a major bottleneck in supervised machine learning workflows. Threshold-based auto-labeling (TBAL), where validation data obtained from humans is used to find a confidence threshold above which the data is machine-labeled, reduces reliance on manual annotation. TBAL is emerging as a widely-used solution in practice. Given the long shelf-life and diverse usage of the resulting datasets, understanding when the data obtained by such auto-labeling systems can be relied on is crucial. This is the first work to analyze TBAL systems and derive sample complexity bounds on the amount of human-labeled validation data required for guaranteeing the quality of machine-labeled data. Our results provide two crucial insights. First, reasonable chunks of unlabeled data can be automatically and accurately labeled by seemingly bad models. Second, a hidden downside of TBAL systems is potentially prohibitive validation data usage. Together, these insights describe the promise and pitfalls of using such systems. We validate our theoretical guarantees with extensive experiments on synthetic and real datasets.

We study the tradeoff between consistency and robustness in the context of a single-trajectory time-varying Markov Decision Process (MDP) with untrusted machine-learned advice. Our work departs from the typical approach of treating advice as coming from black-box sources by instead considering a setting where additional information about how the advice is generated is available. We prove a first-of-its-kind consistency and robustness tradeoff given Q-value advice under a general MDP model that includes both continuous and discrete state/action spaces. Our results highlight that utilizing Q-value advice enables dynamic pursuit of the better of machine-learned advice and a robust baseline, thus result in near-optimal performance guarantees, which provably improves what can be obtained solely with black-box advice.

Unsupervised monocular depth estimation techniques have demonstrated encouraging results but typically assume that the scene is static. These techniques suffer when trained on dynamical scenes, where apparent object motion can equally be explained by hypothesizing the object's independent motion, or by altering its depth. This ambiguity causes depth estimators to predict erroneous depth for moving objects. To resolve this issue, we introduce Dynamo-Depth, an unifying approach that disambiguates dynamical motion by jointly learning monocular depth, 3D independent flow field, and motion segmentation from unlabeled monocular videos. Specifically, we offer our key insight that a good initial estimation of motion segmentation is sufficient for jointly learning depth and independent motion despite the fundamental underlying ambiguity. Our proposed method achieves state-of-the-art performance on monocular depth estimation on Waymo Open and nuScenes Dataset with significant improvement in the depth of moving objects. Code and additional results are available at https://dynamo-depth.github.io.

We tackle the problems of latent variables identification and "out-of-support'' image generation in representation learning. We show that both are possible for a class of decoders that we call additive, which are reminiscent of decoders used for object-centric representation learning (OCRL) and well suited for images that can be decomposed as a sum of object-specific images. We provide conditions under which exactly solving the reconstruction problem using an additive decoder is guaranteed to identify the blocks of latent variables up to permutation and block-wise invertible transformations. This guarantee relies only on very weak assumptions about the distribution of the latent factors, which might present statistical dependencies and have an almost arbitrarily shaped support. Our result provides a new setting where nonlinear independent component analysis (ICA) is possible and adds to our theoretical understanding of OCRL methods. We also show theoretically that additive decoders can generate novel images by recombining observed factors of variations in novel ways, an ability we refer to as Cartesian-product extrapolation. We show empirically that additivity is crucial for both identifiability and extrapolation on simulated data.

We study fair machine learning (ML) under predictive uncertainty to enable reliable and trustworthy decision-making. The seminal work of 'equalized coverage' proposed an uncertainty-aware fairness notion. However, it does not guarantee equal coverage rates across more fine-grained groups (e.g., low-income females) conditioning on the true label and is biased in the assessment of uncertainty. To tackle these limitations, we propose a new uncertainty-aware fairness -- Equal Opportunity of Coverage (EOC) -- that aims to achieve two properties: (1) coverage rates for different groups with similar outcomes are close, and (2) the coverage rate for the entire population remains at a predetermined level. Further, the prediction intervals should be narrow to be informative. We propose Binned Fair Quantile Regression (BFQR), a distribution-free post-processing method to improve EOC with reasonable width for any trained ML models. It first calibrates a hold-out set to bound deviation from EOC, then leverages conformal prediction to maintain EOC on a test set, meanwhile optimizing prediction interval width. Experimental results demonstrate the effectiveness of our method in improving EOC.

Learning binary classifiers from positive and unlabeled data (PUL) is vital in many real-world applications, especially when verifying negative examples is difficult. Despite the impressive empirical performance of recent PUL methods, challenges like accumulated errors and increased estimation bias persist due to the absence of negative labels. In this paper, we unveil an intriguing yet long-overlooked observation in PUL: \textit{resampling the positive data in each training iteration to ensure a balanced distribution between positive and unlabeled examples results in strong early-stage performance. Furthermore, predictive trends for positive and negative classes display distinctly different patterns.} Specifically, the scores (output probability) of unlabeled negative examples consistently decrease, while those of unlabeled positive examples show largely chaotic trends. Instead of focusing on classification within individual time frames, we innovatively adopt a holistic approach, interpreting the scores of each example as a temporal point process (TPP). This reformulates the core problem of PUL as recognizing trends in these scores. We then propose a novel TPP-inspired measure for trend detection and prove its asymptotic unbiasedness in predicting changes. Notably, our method accomplishes PUL without requiring additional parameter tuning or prior assumptions, offering an alternative perspective for tackling this problem. Extensive experiments verify the superiority of our method, particularly in a highly imbalanced real-world setting, where it achieves improvements of up to $11.3\%$ in key metrics.

We consider the problem of Imitation Learning (IL) by actively querying noisy expert for feedback. While imitation learning has been empirically successful, much of prior work assumes access to noiseless expert feedback which is not practical in many applications. In fact, when one only has access to noisy expert feedback, algorithms that rely on purely offline data (non-interactive IL) can be shown to need a prohibitively large number of samples to be successful. In contrast, in this work, we provide an interactive algorithm for IL that uses selective sampling to actively query the noisy expert for feedback. Our contributions are twofold: First, we provide a new selective sampling algorithm that works with general function classes and multiple actions, and obtains the best-known bounds for the regret and the number of queries. Next, we extend this analysis to the problem of IL with noisy expert feedback and provide a new IL algorithm that makes limited queries. Our algorithm for selective sampling leverages function approximation, and relies on an online regression oracle w.r.t.~the given model class to predict actions, and to decide whether to query the expert for its label. On the theoretical side, the regret bound of our algorithm is upper bounded by the regret of the online regression oracle, while the query complexity additionally depends on the eluder dimension of the model class. We complement this with a lower bound that demonstrates that our results are tight. We extend our selective sampling algorithm for IL with general function approximation and provide bounds on both the regret and the number of queries made to the noisy expert. A key novelty here is that our regret and query complexity bounds only depend on the number of times the optimal policy (and not the noisy expert, or the learner) go to states that have a small margin.

Handling out-of-distribution (OOD) samples has become a major stake in the real-world deployment of machine learning systems. This work explores the use of self-supervised contrastive learning to the simultaneous detection of two types of OOD samples: unseen classes and adversarial perturbations. First, we pair self-supervised contrastive learning with the maximum mean discrepancy (MMD) two-sample test. This approach enables us to robustly test whether two independent sets of samples originate from the same distribution, and we demonstrate its effectiveness by discriminating between CIFAR-10 and CIFAR-10.1 with higher confidence than previous work. Motivated by this success, we introduce CADet (Contrastive Anomaly Detection), a novel method for OOD detection of single samples. CADet draws inspiration from MMD, but leverages the similarity between contrastive transformations of a same sample. CADet outperforms existing adversarial detection methods in identifying adversarially perturbed samples on ImageNet and achieves comparable performance to unseen label detection methods on two challenging benchmarks: ImageNet-O and iNaturalist. Significantly, CADet is fully self-supervised and requires neither labels for in-distribution samples nor access to OOD examples.

Missing data problems have many manifestations across many scientific fields. A fundamental type of missing data problem arises when samples are \textit{truncated}, i.e., samples that lie in a subset of the support are not observed. Statistical estimation from truncated samples is a classical problem in statistics which dates back to Galton, Pearson, and Fisher. A recent line of work provides the first efficient estimation algorithms for the parameters of a Gaussian distribution and for linear regression with Gaussian noise. In this paper we generalize these results to log-concave exponential families. We provide an estimation algorithm that shows that \textit{extrapolation} is possible for a much larger class of distributions while it maintains a polynomial sample and time complexity on average. Our algorithm is based on Projected Stochastic Gradient Descent and is not only applicable in a more general setting but is also simpler and more efficient than recent algorithms. Our work also has interesting implications for learning general log-concave distributions and sampling given only access to truncated data.

Few-shot learning (FSL) aims to learn novel tasks with very few labeled samples by leveraging experience from \emph{related} training tasks. In this paper, we try to understand FSL by exploring two key questions: (1) How to quantify the relationship between \emph{ training} and \emph{novel} tasks? (2) How does the relationship affect the \emph{adaptation difficulty} on novel tasks for different models? To answer the first question, we propose Task Attribute Distance (TAD) as a metric to quantify the task relatedness via attributes. Unlike other metrics, TAD is independent of models, making it applicable to different FSL models. To address the second question, we utilize TAD metric to establish a theoretical connection between task relatedness and task adaptation difficulty. By deriving the generalization error bound on a novel task, we discover how TAD measures the adaptation difficulty on novel tasks for different models. To validate our theoretical results, we conduct experiments on three benchmarks. Our experimental results confirm that TAD metric effectively quantifies the task relatedness and reflects the adaptation difficulty on novel tasks for various FSL methods, even if some of them do not learn attributes explicitly or human-annotated attributes are not provided. Our code is available at \href{https://github.com/hu-my/TaskAttributeDistance}{https://github.com/hu-my/TaskAttributeDistance}.

Regular expressions (REs) offer one-shot solutions for many networking tasks, e.g., network intrusion detection. However, REs purely rely on expert knowledge and cannot utilize labeled data for better accuracy. Today, neural networks (NNs) have shown superior accuracy and flexibility, thanks to their ability to learn from rich labeled data. Nevertheless, NNs are often incompetent in cold-start scenarios and too complex for deployment on network devices. In this paper, we propose Metis, a general framework that converts REs to network device affordable models for superior accuracy and throughput by taking advantage of REs' expert knowledge and NNs' learning ability. In Metis, we convert REs to byte-level recurrent neural networks (BRNNs) without training. The BRNNs preserve expert knowledge from REs and offer adequate accuracy in cold-start scenarios. When rich labeled data is available, the performance of BRNNs can be improved by training. Furthermore, we design a semi-supervised knowledge distillation to transform the BRNNs into pooling soft random forests (PSRFs) that can be deployed on network devices. To the best of our knowledge, this is the first method to employ model inference as an alternative to RE matching in network scenarios. We collect network traffic data on our campus for three weeks and evaluate Metis on them. Experimental results show that Metis is more accurate than original REs and other baselines, achieving superior throughput when deployed on network devices.

Modeling the interaction between proteins and ligands and accurately predicting their binding structures is a critical yet challenging task in drug discovery. Recent advancements in deep learning have shown promise in addressing this challenge, with sampling-based and regression-based methods emerging as two prominent approaches. However, these methods have notable limitations. Sampling-based methods often suffer from low efficiency due to the need for generating multiple candidate structures for selection. On the other hand, regression-based methods offer fast predictions but may experience decreased accuracy. Additionally, the variation in protein sizes often requires external modules for selecting suitable binding pockets, further impacting efficiency. In this work, we propose FABind, an end-to-end model that combines pocket prediction and docking to achieve accurate and fast protein-ligand binding. FABind incorporates a unique ligand-informed pocket prediction module, which is also leveraged for docking pose estimation. The model further enhances the docking process by incrementally integrating the predicted pocket to optimize protein-ligand binding, reducing discrepancies between training and inference. Through extensive experiments on benchmark datasets, our proposed FABind demonstrates strong advantages in terms of effectiveness and efficiency compared to existing methods. Our code is available at https://github.com/QizhiPei/FABind.

Continual learning entails learning a sequence of tasks and balancing their knowledge appropriately. With limited access to old training samples, much of the current work in deep neural networks has focused on overcoming catastrophic forgetting of old tasks in gradient-based optimization. However, the normalization layers provide an exception, as they are updated interdependently by the gradient and statistics of currently observed training samples, which require specialized strategies to mitigate recency bias. In this work, we focus on the most popular Batch Normalization (BN) and provide an in-depth theoretical analysis of its sub-optimality in continual learning. Our analysis demonstrates the dilemma between balance and adaptation of BN statistics for incremental tasks, which potentially affects training stability and generalization. Targeting on these particular challenges, we propose Adaptive Balance of BN (AdaB$^2$N), which incorporates appropriately a Bayesian-based strategy to adapt task-wise contributions and a modified momentum to balance BN statistics, corresponding to the training and testing stages. By implementing BN in a continual learning fashion, our approach achieves significant performance gains across a wide range of benchmarks, particularly for the challenging yet realistic online scenarios (e.g., up to 7.68\%, 6.86\% and 4.26\% on Split CIFAR-10, Split CIFAR-100 and Split Mini-ImageNet, respectively). Our code is available at https://github.com/lvyilin/AdaB2N.

Several recent works have studied the societal effects of AI; these include issues such as fairness, robustness, and safety. In many of these objectives, a learner seeks to minimize its worst-case loss over a set of predefined distributions (known as uncertainty sets), with usual examples being perturbed versions of the empirical distribution. In other words, the aforementioned problems can be written as min-max problems over these uncertainty sets. In this work, we provide a general framework for studying these problems, which we refer to as Responsible AI (RAI) games. We provide two classes of algorithms for solving these games: (a) game-play based algorithms, and (b) greedy stagewise estimation algorithms. The former class is motivated by online learning and game theory, whereas the latter class is motivated by the classical statistical literature on boosting, and regression. We empirically demonstrate the applicability and competitive performance of our techniques for solving several RAI problems, particularly around subpopulation shift.

We give a polynomial-time algorithm for learning high-dimensional halfspaces with margins in $d$-dimensional space to within desired Total Variation (TV) distance when the ambient distribution is an unknown affine transformation of the $d$-fold product of an (unknown) symmetric one-dimensional logconcave distribution, and the halfspace is introduced by deleting at least an $\epsilon$ fraction of the data in one of the component distributions. Notably, our algorithm does not need labels and establishes the unique (and efficient) identifiability of the hidden halfspace under this distributional assumption. The sample and time complexity of the algorithm are polynomial in the dimension and $1/\epsilon$. The algorithm uses only the first two moments of *suitable re-weightings* of the empirical distribution, which we call *contrastive moments*; its analysis uses classical facts about generalized Dirichlet polynomials and relies crucially on a new monotonicity property of the moment ratio of truncations of logconcave distributions. Such algorithms, based only on first and second moments were suggested in earlier work, but hitherto eluded rigorous guarantees. Prior work addressed the special case when the underlying distribution is Gaussian via Non-Gaussian Component Analysis. We improve on this by providing polytime guarantees based on TV distance, in place of existing moment-bound guarantees that can be super-polynomial. Our work is also the first to go beyond Gaussians in this setting.

Data poisoning considers cases when an adversary manipulates the behavior of machine learning algorithms through malicious training data. Existing threat models of data poisoning center around a single metric, the number of poisoned samples. In consequence, if attackers can poison more samples than expected with affordable overhead, as in many practical scenarios, they may be able to render existing defenses ineffective in a short time. To address this issue, we leverage timestamps denoting the birth dates of data, which are often available but neglected in the past. Benefiting from these timestamps, we propose a temporal threat model of data poisoning with two novel metrics, earliness and duration, which respectively measure how long an attack started in advance and how long an attack lasted. Using these metrics, we define the notions of temporal robustness against data poisoning, providing a meaningful sense of protection even with unbounded amounts of poisoned samples when the attacks are temporally bounded. We present a benchmark with an evaluation protocol simulating continuous data collection and periodic deployments of updated models, thus enabling empirical evaluation of temporal robustness. Lastly, we develop and also empirically verify a baseline defense, namely temporal aggregation, offering provable temporal robustness and highlighting the potential of our temporal threat model for data poisoning.

Tuning the hyperparameters of differentially private (DP) machine learning (ML) algorithms often requires use of sensitive data and this may leak private information via hyperparameter values. Recently, Papernot and Steinke (2022) proposed a certain class of DP hyperparameter tuning algorithms, where the number of random search samples is randomized. Commonly, these algorithms still considerably increase the DP privacy parameter $\varepsilon$ over non-tuned DP ML model training and can be computationally heavy as evaluating each hyperparameter candidate requires a new training run. We focus on lowering both the DP bounds and the compute cost of these methods by using only a random subset of the sensitive data for the hyperparameter tuning and by appropriately extrapolating the optimal values to a larger dataset. We carry out a Rényi differential privacy analysis for the proposed method and experimentally show that it consistently leads to better privacy-utility trade-off than the baseline method by Papernot and Steinke.