NeurIPS 2024 Papers

The problem of benign overfitting asks whether it is possible for a model to perfectly fit noisy training data and still generalize well. We study benign overfitting in two-layer leaky ReLU networks trained with the hinge loss on a binary classification task. We consider input data which can be decomposed into the sum of a common signal and a random noise component, which lie on subspaces orthogonal to one another. We characterize conditions on the signal to noise ratio (SNR) of the model parameters giving rise to benign versus non-benign, or harmful, overfitting: in particular, if the SNR is high then benign overfitting occurs, conversely if the SNR is low then harmful overfitting occurs. We attribute both benign and non-benign overfitting to an approximate margin maximization property and show that leaky ReLU networks trained on hinge loss with gradient descent (GD) satisfy this property. In contrast to prior work we do not require the training data to be nearly orthogonal. Notably, for input dimension $d$ and training sample size $n$, while results in prior work require $d = \Omega(n^2 \log n)$, here we require only $d = \Omega(n)$.

Unsupervised representation learning has significantly advanced various machine learning tasks. In the computer vision domain, state-of-the-art approaches utilize transformations like random crop and color jitter to achieve invariant representations, embedding semantically the same inputs despite transformations. However, this can degrade performance in tasks requiring precise features, such as localization or flower classification. To address this, recent research incorporates equivariant representation learning, which captures transformation-sensitive information. However, current methods depend on transformation labels and thus struggle with interdependency and complex transformations. We propose Self-supervised Transformation Learning (STL), replacing transformation labels with transformation representations derived from image pairs. The proposed method ensures transformation representation is image-invariant and learns corresponding equivariant transformations, enhancing performance without increased batch complexity. We demonstrate the approach’s effectiveness across diverse classification and detection tasks, outperforming existing methods in 7 out of 11 benchmarks and excelling in detection. By integrating complex transformations like AugMix, unusable by prior equivariant methods, this approach enhances performance across tasks, underscoring its adaptability and resilience. Additionally, its compatibility with various base models highlights its flexibility and broad applicability. The code is available at https://github.com/jaemyung-u/stl.

The pursuit of high perceptual quality in image restoration has driven the development of revolutionary generative models, capable of producing results often visually indistinguishable from real data. However, as their perceptual quality continues to improve, these models also exhibit a growing tendency to generate hallucinations – realistic-looking details that do not exist in the ground truth images. Hallucinations in these models create uncertainty about their reliability, raising major concerns about their practical application. This paper investigates this phenomenon through the lens of information theory, revealing a fundamental tradeoff between uncertainty and perception. We rigorously analyze the relationship between these two factors, proving that the global minimal uncertainty in generative models grows in tandem with perception. In particular, we define the inherent uncertainty of the restoration problem and show that attaining perfect perceptual quality entails at least twice this uncertainty. Additionally, we establish a relation between distortion, uncertainty and perception, through which we prove the aforementioned uncertainly-perception tradeoff induces the well-known perception-distortion tradeoff. We demonstrate our theoretical findings through experiments with super-resolution and inpainting algorithms. This work uncovers fundamental limitations of generative models in achieving both high perceptual quality and reliable predictions for image restoration. Thus, we aim to raise awareness among practitioners about this inherent tradeoff, empowering them to make informed decisions and potentially prioritize safety over perceptual performance.

Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few-shot molecular property prediction (FSMPP) has been developed. Unlike other few-shot tasks, FSMPP typically employs a pre-trained molecular encoder and a context-aware classifier, benefiting from molecular pre-training and molecular context information. Despite these advancements, existing methods struggle with the ineffective fine-tuning of pre-trained encoders. We attribute this issue to the imbalance between the abundance of tunable parameters and the scarcity of labeled molecules, and the lack of contextual perceptiveness in the encoders. To overcome this hurdle, we propose a parameter-efficient in-context tuning method, named Pin-Tuning. Specifically, we propose a lightweight adapter for pre-trained message passing layers (MP-Adapter) and Bayesian weight consolidation for pre-trained atom/bond embedding layers (Emb-BWC), to achieve parameter-efficient tuning while preventing over-fitting and catastrophic forgetting. Additionally, we enhance the MP-Adapters with contextual perceptiveness. This innovation allows for in-context tuning of the pre-trained encoder, thereby improving its adaptability for specific FSMPP tasks. When evaluated on public datasets, our method demonstrates superior tuning with fewer trainable parameters, improving few-shot predictive performance.

Motivated by the recent discovery of a statistical and computational reduction from contextual bandits to offline regression \citep{simchi2020bypassing}, we address the general (stochastic) Contextual Markov Decision Process (CMDP) problem with horizon $H$ (as known as CMDP with $H$ layers). In this paper, we introduce a reduction from CMDPs to offline density estimation under the realizability assumption, i.e., a model class $\mathcal{M}$ containing the true underlying CMDP is provided in advance. We develop an efficient, statistically near-optimal algorithm requiring only $O(H \log T)$ calls to an offline density estimation algorithm (or oracle) across all $T$ rounds. This number can be further reduced to $O(H \log \log T)$ if $T$ is known in advance. Our results mark the first efficient and near-optimal reduction from CMDPs to offline density estimation without imposing any structural assumptions on the model class. A notable feature of our algorithm is the design of a layerwise exploration-exploitation tradeoff tailored to address the layerwise structure of CMDPs. Additionally, our algorithm is versatile and applicable to pure exploration tasks in reward-free reinforcement learning.

Laplace approximations are popular techniques for endowing deep networks with epistemic uncertainty estimates as they can be applied without altering the predictions of the trained network, and they scale to large models and datasets. While the choice of prior strongly affects the resulting posterior distribution, computational tractability and lack of interpretability of the weight space typically limit the Laplace approximation to isotropic Gaussian priors, which are known to cause pathological behavior as depth increases. As a remedy, we directly place a prior on function space. More precisely, since Lebesgue densities do not exist on infinite-dimensional function spaces, we recast training as finding the so-called weak mode of the posterior measure under a Gaussian process (GP) prior restricted to the space of functions representable by the neural network. Through the GP prior, one can express structured and interpretable inductive biases, such as regularity or periodicity, directly in function space, while still exploiting the implicit inductive biases that allow deep networks to generalize. After model linearization, the training objective induces a negative log-posterior density to which we apply a Laplace approximation, leveraging highly scalable methods from matrix-free linear algebra. Our method provides improved results where prior knowledge is abundant (as is the case in many scientific inference tasks). At the same time, it stays competitive for black-box supervised learning problems, where neural networks typically excel.

The human brain exhibits a strong ability to spontaneously associate different visual attributes of the same or similar visual scene, such as associating sketches and graffiti with real-world visual objects, usually without supervising information. In contrast, in the field of artificial intelligence, controllable generation methods like ControlNet heavily rely on annotated training datasets such as depth maps, semantic segmentation maps, and poses, which limits the method’s scalability. Inspired by the neural mechanisms that may contribute to the brain’s associative power, specifically the cortical modularization and hippocampal pattern completion, here we propose a self-supervised controllable generation (SCG) framework. Firstly, we introduce an equivariance constraint to promote inter-module independence and intra-module correlation in a modular autoencoder network, thereby achieving functional specialization. Subsequently, based on these specialized modules, we employ a self-supervised pattern completion approach for controllable generation training. Experimental results demonstrate that the proposed modular autoencoder effectively achieves functional specialization, including the modular processing of color, brightness, and edge detection, and exhibits brain-like features including orientation selectivity, color antagonism, and center-surround receptive fields. Through self-supervised training, associative generation capabilities spontaneously emerge in SCG, demonstrating excellent zero-shot generalization ability to various tasks such as superresolution, dehaze and associative or conditional generation on painting, sketches, and ancient graffiti. Compared to the previous representative method ControlNet, our proposed approach not only demonstrates superior robustness in more challenging high-noise scenarios but also possesses more promising scalability potential due to its self-supervised manner. Codes are released on Github and Gitee.

Recent advancements in generative models have significantly enhanced their capacity for image generation, enabling a wide range of applications such as image editing, completion and video editing. A specialized area within generative modeling is layout-to-image (L2I) generation, where predefined layouts of objects guide the generative process. In this study, we introduce a novel regional cross-attention module tailored to enrich layout-to-image generation. This module notably improves the representation of layout regions, particularly in scenarios where existing methods struggle with highly complex and detailed textual descriptions. Moreover, while current open-vocabulary L2I methods are trained in an open-set setting, their evaluations often occur in closed-set environments. To bridge this gap, we propose two metrics to assess L2I performance in open-vocabulary scenarios. Additionally, we conduct a comprehensive user study to validate the consistency of these metrics with human preferences.

We propose WSAC (Weighted Safe Actor-Critic), a novel algorithm for Safe Offline Reinforcement Learning (RL) under functional approximation, which can robustly optimize policies to improve upon an arbitrary reference policy with limited data coverage. WSAC is designed as a two-player Stackelberg game to optimize a refined objective function. The actor optimizes the policy against two adversarially trained value critics with small importance-weighted Bellman errors, which focus on scenarios where the actor's performance is inferior to the reference policy. In theory, we demonstrate that when the actor employs a no-regret optimization oracle, WSAC achieves a number of guarantees: $(i)$ For the first time in the safe offline RL setting, we establish that WSAC can produce a policy that outperforms {\bf any} reference policy while maintaining the same level of safety, which is critical to designing a safe algorithm for offline RL. $(ii)$ WSAC achieves the optimal statistical convergence rate of $1/\sqrt{N}$ to the reference policy, where $N$ is the size of the offline dataset. $(iii)$ We theoretically show that WSAC guarantees a safe policy improvement across a broad range of hyperparameters that control the degree of pessimism, indicating its practical robustness. Additionally, we offer a practical version of WSAC and compare it with existing state-of-the-art safe offline RL algorithms in several continuous control environments. WSAC outperforms all baselines across a range of tasks, supporting the theoretical results.

The identifiability analysis of linear Ordinary Differential Equation (ODE) systems is a necessary prerequisite for making reliable causal inferences about these systems. While identifiability has been well studied in scenarios where the system is fully observable, the conditions for identifiability remain unexplored when latent variables interact with the system. This paper aims to address this gap by presenting a systematic analysis of identifiability in linear ODE systems incorporating hidden confounders. Specifically, we investigate two cases of such systems. In the first case, latent confounders exhibit no causal relationships, yet their evolution adheres to specific functional forms, such as polynomial functions of time $t$. Subsequently, we extend this analysis to encompass scenarios where hidden confounders exhibit causal dependencies, with the causal structure of latent variables described by a Directed Acyclic Graph (DAG). The second case represents a more intricate variation of the first case, prompting a more comprehensive identifiability analysis. Accordingly, we conduct detailed identifiability analyses of the second system under various observation conditions, including both continuous and discrete observations from single or multiple trajectories. To validate our theoretical results, we perform a series of simulations, which support and substantiate our findings.

In the era of large language models, model merging is a promising way to combine multiple task-specific models into a single multitask model without extra training. However, two challenges remain: (a) interference between different models and (b) heterogeneous data during testing. Traditional model merging methods often show significant performance gaps compared to fine-tuned models due to these issues. Additionally, a one-size-fits-all model lacks flexibility for diverse test data, leading to performance degradation. We show that both shared and exclusive task-specific knowledge are crucial for merging performance, but directly merging exclusive knowledge hinders overall performance. In view of this, we propose Twin-Merging, a method that encompasses two principal stages: (1) modularizing knowledge into shared and exclusive components, with compression to reduce redundancy and enhance efficiency; (2) dynamically merging shared and task-specific knowledge based on the input. This approach narrows the performance gap between merged and fine-tuned models and improves adaptability to heterogeneous data. Extensive experiments on $20$ datasets for both language and vision tasks demonstrate the effectiveness of our method, showing an average improvement of $28.34\%$ in absolute normalized score for discriminative tasks and even surpassing the fine-tuned upper bound on the generative tasks.

Pretrained diffusion models (DMs) have recently been popularly used in solving inverse problems (IPs). The existing methods mostly interleave iterative steps in the reverse diffusion process and iterative steps to bring the iterates closer to satisfying the measurement constraint. However, such interleaving methods struggle to produce final results that look like natural objects of interest (i.e., manifold feasibility) and fit the measurement (i.e., measurement feasibility), especially for nonlinear IPs. Moreover, their capabilities to deal with noisy IPs with unknown types and levels of measurement noise are unknown. In this paper, we advocate viewing the reverse process in DMs as a function and propose a novel plug-in method for solving IPs using pretrained DMs, dubbed DMPlug. DMPlug addresses the issues of manifold feasibility and measurement feasibility in a principled manner, and also shows great potential for being robust to unknown types and levels of noise. Through extensive experiments across various IP tasks, including two linear and three nonlinear IPs, we demonstrate that DMPlug consistently outperforms state-of-the-art methods, often by large margins especially for nonlinear IPs.

Despite many recent works on Mixture of Experts (MoEs) for resource-efficient Transformer language models, existing methods mostly focus on MoEs for feedforward layers. Previous attempts at extending MoE to the self-attention layer fail to match the performance of the parameter-matched baseline. Our novel SwitchHead is an effective MoE method for the attention layer that successfully reduces both the compute and memory requirements, achieving wall-clock speedup, while matching the language modeling performance of the baseline Transformer. Our novel MoE mechanism allows SwitchHead to compute up to 8 times fewer attention matrices than the standard Transformer. SwitchHead can also be combined with MoE feedforward layers, resulting in fully-MoE "SwitchAll" Transformers. For our 262M parameter model trained on C4, SwitchHead matches the perplexity of standard models with only 44% compute and 27% memory usage. Zero-shot experiments on downstream tasks confirm the performance of SwitchHead, e.g., achieving more than 3.5% absolute improvements on BliMP compared to the baseline with an equal compute resource.

Inverse Reinforcement Learning (IRL) deals with the problem of deducing a reward function that explains the behavior of an expert agent who is assumed to act *optimally* in an underlying unknown task. Recent works have studied the IRL problem from the perspective of recovering the *feasible reward set*, i.e., the class of reward functions that are compatible with a unique optimal expert. However, in several problems of interest it is possible to observe the behavior of multiple experts with different degree of optimality (e.g., racing drivers whose skills ranges from amateurs to professionals). For this reason, in this work, we focus on the reconstruction of the feasible reward set when, in addition to demonstrations from the optimal expert, we observe the behavior of multiple *sub-optimal experts*. Given this problem, we first study the theoretical properties showing that the presence of multiple sub-optimal experts, in addition to the optimal one, can significantly shrink the set of compatible rewards, ultimately mitigating the inherent ambiguity of IRL. Furthermore, we study the statistical complexity of estimating the feasible reward set with a generative model and analyze a uniform sampling algorithm that turns out to be minimax optimal whenever the sub-optimal experts' performance level is sufficiently close to that of the optimal expert.

Online free-viewpoint video (FVV) streaming is a challenging problem, which is relatively under-explored. It requires incremental on-the-fly updates to a volumetric representation, fast training and rendering to satisfy realtime constraints and a small memory footprint for efficient transmission. If acheived, it can enhance user experience by enabling novel applications, e.g., 3D video conferencing and live volumetric video broadcast, among others. In this work, we propose a novel framework for QUantized and Efficient ENcoding (QUEEN) for streaming FVV using 3D Gaussian Splatting (3D-GS). QUEEN directly learns Gaussian attribute residuals between consecutive frames at each time-step without imposing any structural constraints on them, allowing for high quality reconstruction and generalizability. To efficiently store the residuals, we further propose a quantization-sparsity framework, which contains a learned latent-decoder for effectively quantizing attribute residuals other than Gaussian positions and a learned gating module to sparsify position residuals. We propose to use the Gaussian viewspace gradient difference vector as a signal to separate the static and dynamic content of the scene. It acts as a guide for effective sparsity learning and speeds up training. On diverse FVV benchmarks, QUEEN outperforms the state-of-the-art online FVV methods on all metrics. Notably, for several highly dynamic scenes, it reduces the model size to just 0.7 MB per frame while training in under 5 sec and rendering at ~350 FPS.

Image coding for multi-task applications, catering to both human perception and machine vision, has been extensively investigated. Existing methods often rely on multiple task-specific encoder-decoder pairs, leading to high overhead of parameter and bitrate usage, or face challenges in multi-objective optimization under a unified representation, failing to achieve both performance and efficiency. To this end, we propose Multi-Path Aggregation (MPA) integrated into existing coding models for joint human-machine vision, unifying the feature representation with an all-in-one architecture. MPA employs a predictor to allocate latent features among task-specific paths based on feature importance varied across tasks, maximizing the utility of shared features while preserving task-specific features for subsequent refinement. Leveraging feature correlations, we develop a two-stage optimization strategy to alleviate multi-task performance degradation. Upon the reuse of shared features, as low as 1.89\% parameters are further augmented and fine-tuned for a specific task, which completely avoids extensive optimization of the entire model. Experimental results show that MPA achieves performance comparable to state-of-the-art methods in both task-specific and multi-objective optimization across human viewing and machine analysis tasks. Moreover, our all-in-one design supports seamless transitions between human- and machine-oriented reconstruction, enabling task-controllable interpretation without altering the unified model. Code is available at https://github.com/NJUVISION/MPA.

Masked Autoencoder (MAE) is a self-supervised approach for representation learning, widely applicable to a variety of downstream tasks in computer vision. In spite of its success, it is still not fully uncovered what and how MAE exactly learns. In this paper, with an in-depth analysis, we discover that MAE intrinsically learns pattern-based patch-level clustering from surprisingly early stages of pre-training. Upon this understanding, we propose self-guided masked autoencoder, which internally generates informed mask by utilizing its progress in patch clustering, substituting the naive random masking of the vanilla MAE. Our approach significantly boosts its learning process without relying on any external models or supplementary information, keeping the benefit of self-supervised nature of MAE intact. Comprehensive experiments on various downstream tasks verify the effectiveness of the proposed method.

Diffusion models recently proved to be remarkable priors for Bayesian inverse problems. However, training these models typically requires access to large amounts of clean data, which could prove difficult in some settings. In this work, we present a novel method based on the expectation-maximization algorithm for training diffusion models from incomplete and noisy observations only. Unlike previous works, our method leads to proper diffusion models, which is crucial for downstream tasks. As part of our method, we propose and motivate an improved posterior sampling scheme for unconditional diffusion models. We present empirical evidence supporting the effectiveness of our method.

Posterior sampling in contextual bandits with a Gaussian prior can be implemented exactly or approximately using the Laplace approximation. The Gaussian prior is computationally efficient but it cannot describe complex distributions. In this work, we propose approximate posterior sampling algorithms for contextual bandits with a diffusion model prior. The key idea is to sample from a chain of approximate conditional posteriors, one for each stage of the reverse diffusion process, which are obtained by the Laplace approximation. Our approximations are motivated by posterior sampling with a Gaussian prior, and inherit its simplicity and efficiency. They are asymptotically consistent and perform well empirically on a variety of contextual bandit problems.