NeurIPS 2023 Papers

What role do augmentations play in contrastive learning? Recent work suggests that good augmentations are label-preserving with respect to a specific downstream task. We complicate this picture by showing that label-destroying augmentations can be useful in the foundation model setting, where the goal is to learn diverse, general-purpose representations for multiple downstream tasks. We perform contrastive learning experiments on a range of image and audio datasets with multiple downstream tasks (e.g. for digits superimposed on photographs, predicting the class of one vs. the other). We find that Viewmaker Networks, a recently proposed model for learning augmentations for contrastive learning, produce label-destroying augmentations that stochastically destroy features needed for different downstream tasks. These augmentations are interpretable (e.g. altering shapes, digits, or letters added to images) and surprisingly often result in better performance compared to expert-designed augmentations, despite not preserving label information. To support our empirical results, we theoretically analyze a simple contrastive learning setting with a linear model. In this setting, label-destroying augmentations are crucial for preventing one set of features from suppressing the learning of features useful for another downstream task. Our results highlight the need for analyzing the interaction between multiple downstream tasks when trying to explain the success of foundation models.

The critical challenge of semi-supervised semantic segmentation lies in how to fully exploit a large volume of unlabeled data to improve the model’s generalization performance for robust segmentation. Existing methods tend to employ certain criteria (weighting function) to select pixel-level pseudo labels. However, the trade-off exists between inaccurate yet utilized pseudo-labels, and correct yet discarded pseudo-labels in these methods when handling pseudo-labels without thoughtful consideration of the weighting function, hindering the generalization ability of the model. In this paper, we systematically analyze the trade-off in previous methods when dealing with pseudo-labels. We formally define the trade-off between inaccurate yet utilized pseudo-labels, and correct yet discarded pseudo-labels by explicitly modeling the confidence distribution of correct and inaccurate pseudo-labels, equipped with a unified weighting function. To this end, we propose Distribution-Aware Weighting (DAW) to strive to minimize the negative equivalence impact raised by the trade-off. We find an interesting fact that the optimal solution for the weighting function is a hard step function, with the jump point located at the intersection of the two confidence distributions. Besides, we devise distribution alignment to mitigate the issue of the discrepancy between the prediction distributions of labeled and unlabeled data. Extensive experimental results on multiple benchmarks including mitochondria segmentation demonstrate that DAW performs favorably against state-of-the-art methods.

The teacher-student framework, prevalent in semi-supervised semantic segmentation, mainly employs the exponential moving average (EMA) to update a single teacher's weights based on the student's. However, EMA updates raise a problem in that the weights of the teacher and student are getting coupled, causing a potential performance bottleneck. Furthermore, this problem may become more severe when training with more complicated labels such as segmentation masks but with few annotated data. This paper introduces Dual Teacher, a simple yet effective approach that employs dual temporary teachers aiming to alleviate the coupling problem for the student. The temporary teachers work in shifts and are progressively improved, so consistently prevent the teacher and student from becoming excessively close. Specifically, the temporary teachers periodically take turns generating pseudo-labels to train a student model and maintain the distinct characteristics of the student model for each epoch. Consequently, Dual Teacher achieves competitive performance on the PASCAL VOC, Cityscapes, and ADE20K benchmarks with remarkably shorter training times than state-of-the-art methods. Moreover, we demonstrate that our approach is model-agnostic and compatible with both CNN- and Transformer-based models. Code is available at https://github.com/naver-ai/dual-teacher.

High-quality labels are often very scarce, whereas unlabeled data with inferred weak labels occurs more naturally. In many cases, these weak labels dictate the frequency of each respective class over a set of instances. In this paper, we develop a unified approach to learning from such weakly-labeled data, which we call *count-based weakly-supervised learning*. At the heart of our approach is the ability to compute the probability of exactly $k$ out of $n$ outputs being set to true. This computation is differentiable, exact, and efficient. Building upon the previous computation, we derive a *count loss* penalizing the model for deviations in its distribution from an arithmetic constraint defined over label counts.

Conditional independence (CI) testing is a fundamental and challenging task in modern statistics and machine learning. Many modern methods for CI testing rely on powerful supervised learning methods to learn regression functions or Bayes predictors as an intermediate step; we refer to this class of tests as regression-based tests. Although these methods are guaranteed to control Type-I error when the supervised learning methods accurately estimate the regression functions or Bayes predictors of interest, their behavior is less understood when they fail due to misspecified inductive biases; in other words, when the employed models are not flexible enough or when the training algorithm does not induce the desired predictors. Then, we study the performance of regression-based CI tests under misspecified inductive biases. Namely, we propose new approximations or upper bounds for the testing errors of three regression-based tests that depend on misspecification errors. Moreover, we introduce the Rao-Blackwellized Predictor Test (RBPT), a regression-based CI test robust against misspecified inductive biases. Finally, we conduct experiments with artificial and real data, showcasing the usefulness of our theory and methods.

Finding new drugs is getting harder and harder. One of the hopes of drug discovery is to use machine learning models to predict molecular properties. That is why models for molecular property prediction are being developed and tested on benchmarks such as MoleculeNet. However, existing benchmarks are unrealistic and are too different from applying the models in practice. We have created a new practical \emph{Lo-Hi} benchmark consisting of two tasks: Lead Optimization (Lo) and Hit Identification (Hi), corresponding to the real drug discovery process. For the Hi task, we designed a novel molecular splitting algorithm that solves the Balanced Vertex Minimum $k$-Cut problem. We tested state-of-the-art and classic ML models, revealing which works better under practical settings. We analyzed modern benchmarks and showed that they are unrealistic and overoptimistic. Review: https://openreview.net/forum?id=H2Yb28qGLV Lo-Hi benchmark: https://github.com/SteshinSS/lohi_neurips2023 Lo-Hi splitter library: https://github.com/SteshinSS/lohi_splitter

Whenever a binary classifier is used to provide decision support, it typically provides both a label prediction and a confidence value. Then, the decision maker is supposed to use the confidence value to calibrate how much to trust the prediction. In this context, it has been often argued that the confidence value should correspond to a well calibrated estimate of the probability that the predicted label matches the ground truth label. However, multiple lines of empirical evidence suggest that decision makers have difficulties at developing a good sense on when to trust a prediction using these confidence values. In this paper, our goal is first to understand why and then investigate how to construct more useful confidence values. We first argue that, for a broad class of utility functions, there exists data distributions for which a rational decision maker is, in general, unlikely to discover the optimal decision policy using the above confidence values—an optimal decision maker would need to sometimes place more (less) trust on predictions with lower (higher) confidence values. However, we then show that, if the confidence values satisfy a natural alignment property with respect to the decision maker’s confidence on her own predictions, there always exists an optimal decision policy under which the level of trust the decision maker would need to place on predictions is monotone on the confidence values, facilitating its discoverability. Further, we show that multicalibration with respect to the decision maker’s confidence on her own prediction is a sufficient condition for alignment. Experiments on a real AI-assisted decision making scenario where a classifier provides decision support to human decision makers validate our theoretical results and suggest that alignment may lead to better decisions.

Algebraic varieties are the geometric shapes defined by systems of polynomial equations; they are ubiquitous across mathematics and science. Amongst these algebraic varieties are Q-Fano varieties: positively curved shapes which have Q-factorial terminal singularities. Q-Fano varieties are of fundamental importance in geometry as they are `atomic pieces’ of more complex shapes – the process of breaking a shape into simpler pieces in this sense is called the Minimal Model Programme. Despite their importance, the classification of Q-Fano varieties remains unknown. In this paper we demonstrate that machine learning can be used to understand this classification. We focus on eight-dimensional positively-curved algebraic varieties that have toric symmetry and Picard rank two, and develop a neural network classifier that predicts with 95% accuracy whether or not such an algebraic variety is Q-Fano. We use this to give a first sketch of the landscape of Q-Fano varieties in dimension eight. How the neural network is able to detect Q-Fano varieties with such accuracy remains mysterious, and hints at some deep mathematical theory waiting to be uncovered. Furthermore, when visualised using the quantum period, an invariant that has played an important role in recent theoretical developments, we observe that the classification as revealed by ML appears to fall within a bounded region, and is stratified by the Fano index. This suggests that it may be possible to state and prove conjectures on completeness in the future. Inspired by the ML analysis, we formulate and prove a new global combinatorial criterion for a positively curved toric variety of Picard rank two to have terminal singularities. Together with the first sketch of the landscape of Q-Fano varieties in higher dimensions, this gives strong new evidence that machine learning can be an essential tool in developing mathematical conjectures and accelerating theoretical discovery.

Pre-training datasets are critical for building state-of-the-art machine learning models, motivating rigorous study on their impact on downstream tasks. In this work, we study the impact of the trade-off between the intra-class diversity (the number of samples per class) and the inter-class diversity (the number of classes) of a supervised pre-training dataset. Empirically, we found that with the size of the pre-training dataset fixed, the best downstream performance comes with a balance on the intra-/inter-class diversity. To understand the underlying mechanism, we show theoretically that the downstream performance depends monotonically on both types of diversity. Notably, our theory reveals that the optimal class-to-sample ratio (#classes / #samples per class) is invariant to the size of the pre-training dataset, which motivates an application of predicting the optimal number of pre-training classes. We demonstrate the effectiveness of this application by an improvement of around 2 points on the downstream tasks when using ImageNet as the pre-training dataset.

Machine learning is traditionally studied at the model level: researchers measure and improve the accuracy, robustness, bias, efficiency, and other dimensions of specific models. In practice, however, the societal impact of any machine learning model is partially determined by the context into which it is deployed. To capture this, we introduce *ecosystem-level analysis:* rather than analyzing a single model, we consider the collection of models that are deployed in a given context. For example, ecosystem-level analysis in hiring recognizes that a job candidate’s outcomes are determined not only by a single hiring algorithm or firm but instead by the collective decisions of all the firms to which the candidate applied. Across three modalities (text, images, speech) and 11 datasets, we establish a clear trend: deployed machine learning is prone to systemic failure, meaning some users are exclusively misclassified by all models available. Even when individual models improve at the population level over time, we find these improvements rarely reduce the prevalence of systemic failure. Instead, the benefits of these improvements predominantly accrue to individuals who are already correctly classified by other models. In light of these trends, we analyze medical imaging for dermatology, a setting where the costs of systemic failure are especially high. While traditional analyses reveal that both models and humans exhibit racial performance disparities, ecosystem-level analysis reveals new forms of racial disparity in model predictions that do not present in human predictions. These examples demonstrate that ecosystem-level analysis has unique strengths in characterizing the societal impact of machine learning.

Supervised transfer learning has received considerable attention due to its potential to boost the predictive power of machine learning in scenarios where data are scarce. Generally, a given set of source models and a dataset from a target domain are used to adapt the pre-trained models to a target domain by statistically learning domain shift and domain-specific factors. While such procedurally and intuitively plausible methods have achieved great success in a wide range of real-world applications, the lack of a theoretical basis hinders further methodological development. This paper presents a general class of transfer learning regression called affine model transfer, following the principle of expected-square loss minimization. It is shown that the affine model transfer broadly encompasses various existing methods, including the most common procedure based on neural feature extractors. Furthermore, the current paper clarifies theoretical properties of the affine model transfer such as generalization error and excess risk. Through several case studies, we demonstrate the practical benefits of modeling and estimating inter-domain commonality and domain-specific factors separately with the affine-type transfer models.

Learning with Errors (LWE) is a hard math problem used in post-quantum cryptography. Homomorphic Encryption (HE) schemes rely on the hardness of the LWE problem for their security, and two LWE-based cryptosystems were recently standardized by NIST for digital signatures and key exchange (KEM). Thus, it is critical to continue assessing the security of LWE and specific parameter choices. For example, HE uses secrets with small entries, and the HE community has considered standardizing small sparse secrets to improve efficiency and functionality. However, prior work, SALSA and PICANTE, showed that ML attacks can recover sparse binary secrets. Building on these, we propose VERDE, an improved ML attack that can recover sparse binary, ternary, and narrow Gaussian secrets. Using improved preprocessing and secret recovery techniques, VERDE can attack LWE with larger dimensions ($n=512$) and smaller moduli ($\log_2 q=12$ for $n=256$), using less time and power. We propose novel architectures for scaling. Finally, we develop a theory that explains the success of ML LWE attacks.

Inverse problems describe the task of recovering an underlying signal of interest given observables. Typically, the observables are related via some non-linear forward model applied to the underlying unknown signal. Inverting the non-linear forward model can be computationally expensive, as it often involves computing and inverting a linearization at a series of estimates. Rather than inverting the physics-based model, we instead train a surrogate forward model (emulator) and leverage modern auto-grad libraries to solve for the input within a classical optimization framework. Current methods to train emulators are done in a black box supervised machine learning fashion and fail to take advantage of any existing knowledge of the forward model. In this article, we propose a simple learned weighted average model that embeds linearizations of the forward model around various reference points into the model itself, explicitly incorporating known physics. Grounding the learned model with physics based linearizations improves the forward modeling accuracy and provides richer physics based gradient information during the inversion process leading to more accurate signal recovery. We demonstrate the efficacy on an ocean acoustic tomography (OAT) example that aims to recover ocean sound speed profile (SSP) variations from acoustic observations (e.g. eigenray arrival times) within simulation of ocean dynamics in the Gulf of Mexico.

Many machine learning approaches for decision making, such as reinforcement learning, rely on simulators or predictive models to forecast the time-evolution of quantities of interest, e.g., the state of an agent or the reward of a policy. Forecasts of such complex phenomena are commonly described by highly nonlinear dynamical systems, making their use in optimization-based decision-making challenging. Koopman operator theory offers a beneficial paradigm for addressing this problem by characterizing forecasts via linear time-invariant (LTI) ODEs, turning multi-step forecasts into sparse matrix multiplication. Though there exists a variety of learning approaches, they usually lack crucial learning-theoretic guarantees, making the behavior of the obtained models with increasing data and dimensionality unclear. We address the aforementioned by deriving a universal Koopman-invariant reproducing kernel Hilbert space (RKHS) that solely spans transformations into LTI dynamical systems. The resulting Koopman Kernel Regression (KKR) framework enables the use of statistical learning tools from function approximation for novel convergence results and generalization error bounds under weaker assumptions than existing work. Our experiments demonstrate superior forecasting performance compared to Koopman operator and sequential data predictors in RKHS.

Despite the recent advancements in offline reinforcement learning via supervised learning (RvS) and the success of the decision transformer (DT) architecture in various domains, DTs have fallen short in several challenging benchmarks. The root cause of this underperformance lies in their inability to seamlessly connect segments of suboptimal trajectories. To overcome this limitation, we present a novel approach to enhance RvS methods by integrating intermediate targets. We introduce the Waypoint Transformer (WT), using an architecture that builds upon the DT framework and conditioned on automatically-generated waypoints. The results show a significant increase in the final return compared to existing RvS methods, with performance on par or greater than existing state-of-the-art temporal difference learning-based methods. Additionally, the performance and stability improvements are largest in the most challenging environments and data configurations, including AntMaze Large Play/Diverse and Kitchen Mixed/Partial.

Existing contrastive learning methods rely on pairwise sample contrast $z_x^\top z_{x'}$ to learn data representations, but the learned features often lack clear interpretability from a human perspective. Theoretically, it lacks feature identifiability and different initialization may lead to totally different features. In this paper, we study a new method named tri-factor contrastive learning (triCL) that involves a 3-factor contrast in the form of $z_x^\top S z_{x'}$, where $S=\text{diag}(s_1,\dots,s_k)$ is a learnable diagonal matrix that automatically captures the importance of each feature. We show that by this simple extension, triCL can not only obtain identifiable features that eliminate randomness but also obtain more interpretable features that are ordered according to the importance matrix $S$. We show that features with high importance have nice interpretability by capturing common classwise features, and obtain superior performance when evaluated for image retrieval using a few features. The proposed triCL objective is general and can be applied to different contrastive learning methods like SimCLR and CLIP. We believe that it is a better alternative to existing 2-factor contrastive learning by improving its identifiability and interpretability with minimal overhead. Code is available at https://github.com/PKU-ML/Tri-factor-Contrastive-Learning.

Traditional semi-supervised learning (SSL) assumes that the feature distributions of labeled and unlabeled data are consistent which rarely holds in realistic scenarios. In this paper, we propose a novel SSL setting, where unlabeled samples are drawn from a mixed distribution that deviates from the feature distribution of labeled samples. Under this setting, previous SSL methods tend to predict wrong pseudo-labels with the model fitted on labeled data, resulting in noise accumulation. To tackle this issue, we propose \emph{Self-Supervised Feature Adaptation} (SSFA), a generic framework for improving SSL performance when labeled and unlabeled data come from different distributions. SSFA decouples the prediction of pseudo-labels from the current model to improve the quality of pseudo-labels. Particularly, SSFA incorporates a self-supervised task into the SSL framework and uses it to adapt the feature extractor of the model to the unlabeled data. In this way, the extracted features better fit the distribution of unlabeled data, thereby generating high-quality pseudo-labels. Extensive experiments show that our proposed SSFA is applicable to various pseudo-label-based SSL learners and significantly improves performance in labeled, unlabeled, and even unseen distributions.

This paper introduces Low-shot Object Learning with Mutual Exclusivity Bias (LSME), the first computational framing of mutual exclusivity bias, a phenomenon commonly observed in infants during word learning. We provide a novel dataset, comprehensive baselines, and a SOTA method to enable the ML community to tackle this challenging learning task. The goal of LSME is to analyze an RGB image of a scene containing multiple objects and correctly associate a previously-unknown object instance with a provided category label. This association is then used to perform low-shot learning to test category generalization. We provide a data generation pipeline for the LSME problem and conduct a thorough analysis of the factors that contribute to its difficulty. Additionally, we evaluate the performance of multiple baselines, including state-of-the-art foundation models. Finally, we present a baseline approach that outperforms state-of-the-art models in terms of low-shot accuracy. Code and data are available at https://github.com/rehg-lab/LSME.

Spatio-temporal predictive learning is a learning paradigm that enables models to learn spatial and temporal patterns by predicting future frames from given past frames in an unsupervised manner. Despite remarkable progress in recent years, a lack of systematic understanding persists due to the diverse settings, complex implementation, and difficult reproducibility. Without standardization, comparisons can be unfair and insights inconclusive. To address this dilemma, we propose OpenSTL, a comprehensive benchmark for spatio-temporal predictive learning that categorizes prevalent approaches into recurrent-based and recurrent-free models. OpenSTL provides a modular and extensible framework implementing various state-of-the-art methods. We conduct standard evaluations on datasets across various domains, including synthetic moving object trajectory, human motion, driving scenes, traffic flow, and weather forecasting. Based on our observations, we provide a detailed analysis of how model architecture and dataset properties affect spatio-temporal predictive learning performance. Surprisingly, we find that recurrent-free models achieve a good balance between efficiency and performance than recurrent models. Thus, we further extend the common MetaFormers to boost recurrent-free spatial-temporal predictive learning. We open-source the code and models at https://github.com/chengtan9907/OpenSTL.