NeurIPS 2023 论文列表

Assessing the quality and impact of individual data points is critical for improving model performance and mitigating undesirable biases within the training dataset. Several data valuation algorithms have been proposed to quantify data quality, however, there lacks a systemic and standardized benchmarking system for data valuation. In this paper, we introduce *OpenDataVal*, an easy-to-use and unified benchmark framework that empowers researchers and practitioners to apply and compare various data valuation algorithms. *OpenDataVal* provides an integrated environment that includes (i) a diverse collection of image, natural language, and tabular datasets, (ii) implementations of eleven different state-of-the-art data valuation algorithms, and (iii) a prediction model API that can import any models in scikit-learn. Furthermore, we propose four downstream machine learning tasks for evaluating the quality of data values. We perform benchmarking analysis using *OpenDataVal*, quantifying and comparing the efficacy of state-of-the-art data valuation approaches. We find that no single algorithm performs uniformly best across all tasks, and an appropriate algorithm should be employed for a user's downstream task. *OpenDataVal* is publicly available at https://opendataval.github.io with comprehensive documentation. Furthermore, we provide a leaderboard where researchers can evaluate the effectiveness of their own data valuation algorithms.

A widely discussed hypothesis regarding the cause of visual models' lack of robustness is that they can exploit human-imperceptible high-frequency components (HFC) in images, which in turn leads to model vulnerabilities, such as the adversarial examples. However, (1) inconsistent findings regarding the validation of this hypothesis reflect in a limited understanding of HFC, and (2) solutions inspired by the hypothesis tend to involve a robustness-accuracy trade-off and leaning towards suppressing the model's learning on HFC. In this paper, inspired by the long-tailed characteristic observed in frequency spectrum, we first formally define the HFC from long-tailed perspective and then revisit the relationship between HFC and model robustness. In the frequency long-tailed scenario, experimental results on common datasets and various network structures consistently indicate that models in standard training exhibit high sensitivity to HFC. We investigate the reason of the sensitivity, which reflects in model's under-fitting behavior on HFC. Furthermore, the cause of the model's under-fitting behavior is attributed to the limited information content in HFC. Based on these findings, we propose a Balance Spectrum Sampling (BaSS) strategy, which effectively counteracts the long-tailed effect and enhances the model's learning on HFC. Extensive experimental results demonstrate that our method achieves a substantially better robustness-accuracy trade-off when combined with existing defense methods, while also indicating the potential of encouraging HFC learning in improving model performance.

In the domain of Active Learning (AL), a learner actively selects which unlabeled examples to seek labels from an oracle, while operating within predefined budget constraints. Importantly, it has been recently shown that distinct query strategies are better suited for different conditions and budgetary constraints. In practice, the determination of the most appropriate AL strategy for a given situation remains an open problem. To tackle this challenge, we propose a practical derivative-based method that dynamically identifies the best strategy for a given budget. Intuitive motivation for our approach is provided by the theoretical analysis of a simplified scenario. We then introduce a method to dynamically select an AL strategy, which takes into account the unique characteristics of the problem and the available budget. Empirical results showcase the effectiveness of our approach across diverse budgets and computer vision tasks.

We introduce the sparse modern Hopfield model as a sparse extension of the modern Hopfield model. Like its dense counterpart, the sparse modern Hopfield model equips a memory-retrieval dynamics whose one-step approximation corresponds to the sparse attention mechanism. Theoretically, our key contribution is a principled derivation of a closed-form sparse Hopfield energy using the convex conjugate of the sparse entropic regularizer. Building upon this, we derive the sparse memory retrieval dynamics from the sparse energy function and show its one-step approximation is equivalent to the sparse-structured attention. Importantly, we provide a sparsity-dependent memory retrieval error bound which is provably tighter than its dense analog. The conditions for the benefits of sparsity to arise are therefore identified and discussed. In addition, we show that the sparse modern Hopfield model maintains the robust theoretical properties of its dense counterpart, including rapid fixed point convergence and exponential memory capacity. Empirically, we use both synthetic and real-world datasets to demonstrate that the sparse Hopfield model outperforms its dense counterpart in many situations.

We describe an approach to predict open-vocabulary 3D semantic voxel occupancy map from input 2D images with the objective of enabling 3D grounding, segmentation and retrieval of free-form language queries. This is a challenging problem because of the 2D-3D ambiguity and the open-vocabulary nature of the target tasks, where obtaining annotated training data in 3D is difficult. The contributions of this work are three-fold. First, we design a new model architecture for open-vocabulary 3D semantic occupancy prediction. The architecture consists of a 2D-3D encoder together with occupancy prediction and 3D-language heads. The output is a dense voxel map of 3D grounded language embeddings enabling a range of open-vocabulary tasks. Second, we develop a tri-modal self-supervised learning algorithm that leverages three modalities: (i) images, (ii) language and (iii) LiDAR point clouds, and enables training the proposed architecture using a strong pre-trained vision-language model without the need for any 3D manual language annotations. Finally, we demonstrate quantitatively the strengths of the proposed model on several open-vocabulary tasks: Zero-shot 3D semantic segmentation using existing datasets; 3D grounding and retrieval of free-form language queries, using a small dataset that we propose as an extension of nuScenes. You can find the project page here https://vobecant.github.io/POP3D.

Representation learning has significantly driven the field to develop pretrained models that can act as a valuable starting point when transferring to new datasets. With the rising demand for reliable machine learning and uncertainty quantification, there is a need for pretrained models that not only provide embeddings but also transferable uncertainty estimates. To guide the development of such models, we propose the Uncertainty-aware Representation Learning (URL) benchmark. Besides the transferability of the representations, it also measures the zero-shot transferability of the uncertainty estimate using a novel metric. We apply URL to evaluate ten uncertainty quantifiers that are pretrained on ImageNet and transferred to eight downstream datasets. We find that approaches that focus on the uncertainty of the representation itself or estimate the prediction risk directly outperform those that are based on the probabilities of upstream classes. Yet, achieving transferable uncertainty quantification remains an open challenge. Our findings indicate that it is not necessarily in conflict with traditional representation learning goals. Code is available at [https://github.com/mkirchhof/url](https://github.com/mkirchhof/url).

Per-example gradient clipping is a key algorithmic step that enables practical differential private (DP) training for deep learning models. The choice of clipping threshold $R$, however, is vital for achieving high accuracy under DP. We propose an easy-to-use replacement, called automatic clipping, that eliminates the need to tune $R$ for any DP optimizers, including DP-SGD, DP-Adam, DP-LAMB and many others. The automatic variants are as private and computationally efficient as existing DP optimizers, but require no DP-specific hyperparameters and thus make DP training as amenable as the standard non-private training. We give a rigorous convergence analysis of automatic DP-SGD in the non-convex setting, showing that it can enjoy an asymptotic convergence rate that matches the standard SGD, under a symmetric gradient noise assumption of the per-sample gradients (commonly used in the non-DP literature). We demonstrate on various language and vision tasks that automatic clipping outperforms or matches the state-of-the-art, and can be easily employed with minimal changes to existing codebases.

In computational social science (CSS), researchers analyze documents to explain social and political phenomena. In most scenarios, CSS researchers first obtain labels for documents and then explain labels using interpretable regression analyses in the second step. One increasingly common way to annotate documents cheaply at scale is through large language models (LLMs). However, like other scalable ways of producing annotations, such surrogate labels are often imperfect and biased. We present a new algorithm for using imperfect annotation surrogates for downstream statistical analyses while guaranteeing statistical properties—like asymptotic unbiasedness and proper uncertainty quantification—which are fundamental to CSS research. We show that direct use of surrogate labels in downstream statistical analyses leads to substantial bias and invalid confidence intervals, even with high surrogate accuracy of 80-90\%. To address this, we build on debiased machine learning to propose the design-based supervised learning (DSL) estimator. DSL employs a doubly-robust procedure to combine surrogate labels with a smaller number of high-quality, gold-standard labels. Our approach guarantees valid inference for downstream statistical analyses, even when surrogates are arbitrarily biased and without requiring stringent assumptions, by controlling the probability of sampling documents for gold-standard labeling. Both our theoretical analysis and experimental results show that DSL provides valid statistical inference while achieving root mean squared errors comparable to existing alternatives that focus only on prediction without inferential guarantees.

One of the grand challenges of cell biology is inferring the gene regulatory network (GRN) which describes interactions between genes and their products that control gene expression and cellular function. We can treat this as a causal discovery problem but with two non-standard challenges: (1) regulatory networks are inherently cyclic so we should not model a GRN as a directed acyclic graph (DAG), and (2) observations have significant measurement noise so for typical sample sizes, there will always be a large equivalence class of graphs that are likely given the data, and we want methods that capture this uncertainty. Existing methods either focus on challenge (1), identifying cyclic structure from dynamics, or on challenge (2) learning complex Bayesian posteriors over directed acyclic graphs, but not both. In this paper we leverage the fact that it is possible to estimate the ``velocity'' of the expression of a gene with RNA velocity techniques to develop an approach that addresses both challenges. Because we have access to velocity information, we can treat the Bayesian structure learning problem as a problem of sparse identification of a dynamical system, capturing cyclic feedback loops through time. We leverage Generative Flow Networks (GFlowNets) to estimate the posterior distribution over the combinatorial space of possible sparse dependencies. Our results indicate that our method learns posteriors that better encapsulate the distributions of cyclic structures compared to counterpart state-of-the-art Bayesian structure learning approaches.

The striking ability of unsupervised word translation has been demonstrated recently with the help of low-dimensional word vectors / pretraining, which is used by all successful methods and assumed to be necessary. We test and challenge this assumption by developing a method that can also make use of high dimensional signal. Freed from the limits of low dimensions, we show that relying on low-dimensional vectors and their incidental properties miss out on better denoising methods and signals in high dimensions, thus stunting the potential of the data. Our results show that unsupervised translation can be achieved more easily and robustly than previously thought -- less than 80MB and minutes of CPU time is required to achieve over 50\% accuracy for English to Finnish, Hungarian, and Chinese translations when trained in the same domain; even under domain mismatch, the method still works fully unsupervised on English NewsCrawl to Chinese Wikipedia and English Europarl to Spanish Wikipedia, among others. These results challenge prevailing assumptions on the necessity and superiority of low-dimensional vectors and show that the higher dimension signal can be used rather than thrown away.

We propose a notion of common information that allows one to quantify and separate the information that is shared between two random variables from the information that is unique to each. Our notion of common information is defined by an optimization problem over a family of functions and recovers the G\'acs-K\"orner common information as a special case. Importantly, our notion can be approximated empirically using samples from the underlying data distribution. We then provide a method to partition and quantify the common and unique information using a simple modification of a traditional variational auto-encoder. Empirically, we demonstrate that our formulation allows us to learn semantically meaningful common and unique factors of variation even on high-dimensional data such as images and videos. Moreover, on datasets where ground-truth latent factors are known, we show that we can accurately quantify the common information between the random variables.

The ability to perform causal reasoning is widely considered a core feature of intelligence. In this work, we investigate whether large language models (LLMs) can coherently reason about causality. Much of the existing work in natural language processing (NLP) focuses on evaluating _commonsense_ causal reasoning in LLMs, thus failing to assess whether a model can perform causal inference in accordance with a set of well-defined _formal rules_. To address this, we propose a new NLP task, _causal inference in natural language_, inspired by the _"causal inference engine"_ postulated by Judea Pearl et al. We compose a large dataset, CLadder, with 10K samples: based on a collection of causal graphs and queries (associational, interventional, and counterfactual), we obtain symbolic questions and ground-truth answers, through an oracle causal inference engine. These are then translated into natural language. We evaluate multiple LLMs on our dataset, and we introduce and evaluate a bespoke chain-of-thought prompting strategy, CausalCoT. We show that our task is highly challenging for LLMs, and we conduct an in-depth analysis to gain deeper insight into the causal reasoning abilities of LLMs. Our data is open-sourced at https://huggingface.co/datasets/causalNLP/cladder, and our code can be found at https://github.com/causalNLP/cladder.

As the use of machine learning models in real world high-stakes decision settings continues to grow, it is highly important that we are able to audit and control for any potential fairness violations these models may exhibit towards certain groups. To do so, one naturally requires access to sensitive attributes, such as demographics, biological sex, or other potentially sensitive features that determine group membership. Unfortunately, in many settings, this information is often unavailable. In this work we study the well known equalized odds (EOD) definition of fairness. In a setting without sensitive attributes, we first provide tight and computable upper bounds for the EOD violation of a predictor. These bounds precisely reflect the worst possible EOD violation. Second, we demonstrate how one can provably control the worst-case EOD by a new post-processing correction method. Our results characterize when directly controlling for EOD with respect to the predicted sensitive attributes is -- and when is not -- optimal when it comes to controlling worst-case EOD. Our results hold under assumptions that are milder than previous works, and we illustrate these results with experiments on synthetic and real datasets.

Despite a growing interest in diffusion-based language models, existing work has not shown that these models can attain nontrivial likelihoods on standard language modeling benchmarks. In this work, we take the first steps towards closing the likelihood gap between autoregressive and diffusion-based language models, with the goal of building and releasing a diffusion model which outperforms a small but widely-known autoregressive model. We pursue this goal through algorithmic improvements, scaling laws, and increased compute. On the algorithmic front, we introduce several methodological improvements for the maximum-likelihood training of diffusion language models. We then study scaling laws for our diffusion models and find compute-optimal training regimes which differ substantially from autoregressive models. Using our methods and scaling analysis, we train and release Plaid 1B, a large diffusion language model which outperforms GPT-2 124M in likelihood on benchmark datasets and generates fluent samples in unconditional and zero-shot control settings.

This paper investigates the asymptotic distribution of the maximum-likelihood estimate (MLE) in multinomial logistic models in the high-dimensional regime where dimension and sample size are of the same order. While classical large-sample theory provides asymptotic normality of the MLE under certain conditions, such classical results are expected to fail in high-dimensions as documented for the binary logistic case in the seminal work of Sur and Candès [2019]. We address this issue in classification problems with 3 or more classes, by developing asymptotic normality and asymptotic chi-square results for the multinomial logistic MLE (also known as cross-entropy minimizer) on null covariates. Our theory leads to a new methodology to test the significance of a given feature. Extensive simulation studies on synthetic data corroborate these asymptotic results and confirm the validity of proposed p-values for testing the significance of a given feature.

Neural Architecture Search (NAS) has emerged as a favoured method for unearthing effective neural architectures. Recent development of large models has intensified the demand for faster search speeds and more accurate search results. However, designing large models by NAS is challenging due to the dramatical increase of search space and the associated huge performance evaluation cost. Consider a typical modular search space widely used in NAS, in which a neural architecture consists of $m$ block nodes and a block node has $n$ alternative blocks. Facing the space containing $n^m$ candidate networks, existing NAS methods attempt to find the best one by searching and evaluating candidate networks directly. Different from the general strategy that takes architecture search as a whole problem, we propose a novel divide-and-conquer strategy by making use of the modular nature of the search space. Here, we introduce MathNAS, a general NAS framework based on mathematical programming. In MathNAS, the performances of all possible building blocks in the search space are calculated first, and then the performance of a network is directly predicted based on the performances of its building blocks. Although estimating block performances involves network training, just as what happens for network performance evaluation in existing NAS methods, predicting network performance is completely training-free and thus extremely fast. In contrast to the $n^m$ candidate networks to evaluate in existing NAS methods, which requires training and a formidable computational burden, there are only $m*n$ possible blocks to handle in MathNAS. Therefore, our approach effectively reduces the complexity of network performance evaluation. The superiority of MathNAS is validated on multiple large-scale CV and NLP benchmark datasets. Notably on ImageNet-1k, MathNAS achieves 82.5\% top-1 accuracy, 1.2\% and 0.96\% higher than Swin-T and LeViT-256, respectively. In addition, when deployed on mobile device, MathNAS achieves real-time search and dynamic network switching within 1s (0.4s on TX2 GPU), surpassing baseline dynamic networks in on-device performance.

Large language models of code (Code-LLMs) have recently brought tremendous advances to code completion, a fundamental feature of programming assistance and code intelligence. However, most existing works ignore the possible presence of bugs in the code context for generation, which are inevitable in software development. Therefore, we introduce and study the buggy-code completion problem, inspired by the realistic scenario of real-time code suggestion where the code context contains potential bugs – anti-patterns that can become bugs in the completed program. To systematically study the task, we introduce two datasets: one with synthetic bugs derived from semantics-altering operator changes (buggy-HumanEval) and one with realistic bugs derived from user submissions to coding problems (buggy-FixEval). We find that the presence of potential bugs significantly degrades the generation performance of the high-performing Code-LLMs. For instance, the passing rates of CODEGEN-2B-MONO on test cases of buggy-HumanEval drop more than 50% given a single potential bug in the context. Finally, we investigate several post-hoc methods for mitigating the adverse effect of potential bugs and find that there remains a large gap in post-mitigation performance.

The Signed Distance Function (SDF), as an implicit surface representation, provides a crucial method for reconstructing a watertight surface from unorganized point clouds. The SDF has a fundamental relationship with the principles of surface vector calculus. Given a smooth surface, there exists a thin-shell space in which the SDF is differentiable everywhere such that the gradient of the SDF is an eigenvector of its Hessian matrix, with a corresponding eigenvalue of zero. In this paper, we introduce a method to directly learn the SDF from point clouds in the absence of normals. Our motivation is grounded in a fundamental observation: aligning the gradient and the Hessian of the SDF provides a more efficient mechanism to govern gradient directions. This, in turn, ensures that gradient changes more accurately reflect the true underlying variations in shape. Extensive experimental results demonstrate its ability to accurately recover the underlying shape while effectively suppressing the presence of ghost geometry.

Out-of-distribution (OOD) data poses serious challenges in deployed machine learning models, so methods of predicting a model's performance on OOD data without labels are important for machine learning safety. While a number of methods have been proposed by prior work, they often underestimate the actual error, sometimes by a large margin, which greatly impacts their applicability to real tasks. In this work, we identify *pseudo-label shift*, or the difference between the predicted and true OOD label distributions, as a key indicator of this underestimation. Based on this observation, we introduce a novel method for estimating model performance by leveraging optimal transport theory, Confidence Optimal Transport (COT), and show that it provably provides more robust error estimates in the presence of pseudo-label shift. Additionally, we introduce an empirically-motivated variant of COT, Confidence Optimal Transport with Thresholding (COTT), which applies thresholding to the individual transport costs and further improves the accuracy of COT's error estimates. We evaluate COT and COTT on a variety of standard benchmarks that induce various types of distribution shift -- synthetic, novel subpopulation, and natural -- and show that our approaches significantly outperform existing state-of-the-art methods with up to 3x lower prediction errors.