NeurIPS 2024 Papers

Particle-based Bayesian deep learning often requires a similarity metric to compare two networks. However, naive similarity metrics lack permutation invariance and are inappropriate for comparing networks. Centered Kernel Alignment (CKA) on feature kernels has been proposed to compare deep networks but has not been used as an optimization objective in Bayesian deep learning. In this paper, we explore the use of CKA in Bayesian deep learning to generate diverse ensembles and hypernetworks that output a network posterior. Noting that CKA projects kernels onto a unit hypersphere and that directly optimizing the CKA objective leads to diminishing gradients when two networks are very similar. We propose adopting the approach of hyperspherical energy (HE) on top of CKA kernels to address this drawback and improve training stability. Additionally, by leveraging CKA-based feature kernels, we derive feature repulsive terms applied to synthetically generated outlier examples. Experiments on both diverse ensembles and hypernetworks show that our approach significantly outperforms baselines in terms of uncertainty quantification in both synthetic and realistic outlier detection tasks.

Image restoration has experienced significant advancements due to the development of deep learning. Nevertheless, it encounters challenges related to ill-posed problems, resulting in deviations between single model predictions and ground-truths. Ensemble learning, as a powerful machine learning technique, aims to address these deviations by combining the predictions of multiple base models. Most existing works adopt ensemble learning during the design of restoration models, while only limited research focuses on the inference-stage ensemble of pre-trained restoration models. Regression-based methods fail to enable efficient inference, leading researchers in academia and industry to prefer averaging as their choice for post-training ensemble. To address this, we reformulate the ensemble problem of image restoration into Gaussian mixture models (GMMs) and employ an expectation maximization (EM)-based algorithm to estimate ensemble weights for aggregating prediction candidates. We estimate the range-wise ensemble weights on a reference set and store them in a lookup table (LUT) for efficient ensemble inference on the test set. Our algorithm is model-agnostic and training-free, allowing seamless integration and enhancement of various pre-trained image restoration models. It consistently outperforms regression-based methods and averaging ensemble approaches on 14 benchmarks across 3 image restoration tasks, including super-resolution, deblurring and deraining. The codes and all estimated weights have been released in Github.

Accurate prediction of climate in the subseasonal-to-seasonal scale is crucial for disaster preparedness and robust decision making amidst climate change. Yet, forecasting beyond the weather timescale is challenging because it deals with problems other than initial condition, including boundary interaction, butterfly effect, and our inherent lack of physical understanding. At present, existing benchmarks tend to have shorter forecasting range of up-to 15 days, do not include a wide range of operational baselines, and lack physics-based constraints for explainability. Thus, we propose ChaosBench, a challenging benchmark to extend the predictability range of data-driven weather emulators to S2S timescale. First, ChaosBench is comprised of variables beyond the typical surface-atmospheric ERA5 to also include ocean, ice, and land reanalysis products that span over 45 years to allow for full Earth system emulation that respects boundary conditions. We also propose physics-based, in addition to deterministic and probabilistic metrics, to ensure a physically-consistent ensemble that accounts for butterfly effect. Furthermore, we evaluate on a diverse set of physics-based forecasts from four national weather agencies as baselines to our data-driven counterpart such as ViT/ClimaX, PanguWeather, GraphCast, and FourCastNetV2. Overall, we find methods originally developed for weather-scale applications fail on S2S task: their performance simply collapse to an unskilled climatology. Nonetheless, we outline and demonstrate several strategies that can extend the predictability range of existing weather emulators, including the use of ensembles, robust control of error propagation, and the use of physics-informed models. Our benchmark, datasets, and instructions are available at https://leap-stc.github.io/ChaosBench.

Adam is one of the most popular optimization algorithms in deep learning. However, it is known that Adam does not converge in theory unless choosing a hyperparameter, i.e., $\beta_2$, in a problem-dependent manner. There have been many attempts to fix the non-convergence (e.g., AMSGrad), but they require an impractical assumption that the gradient noise is uniformly bounded. In this paper, we propose a new adaptive gradient method named ADOPT, which achieves the optimal convergence rate of $\mathcal{O} ( 1 / \sqrt{T} )$ with any choice of $\beta_2$ without depending on the bounded noise assumption. ADOPT addresses the non-convergence issue of Adam by removing the current gradient from the second moment estimate and changing the order of the momentum update and the normalization by the second moment estimate. We also conduct intensive numerical experiments, and verify that our ADOPT achieves superior results compared to Adam and its variants across a wide range of tasks, including image classification, generative modeling, natural language processing, and deep reinforcement learning. The implementation is available at https://github.com/iShohei220/adopt.

Real-world multi-agent scenarios often involve mixed motives, demanding altruistic agents capable of self-protection against potential exploitation. However, existing approaches often struggle to achieve both objectives. In this paper, based on that empathic responses are modulated by learned social relationships between agents, we propose LASE (**L**earning to balance **A**ltruism and **S**elf-interest based on **E**mpathy), a distributed multi-agent reinforcement learning algorithm that fosters altruistic cooperation through gifting while avoiding exploitation by other agents in mixed-motive games. LASE allocates a portion of its rewards to co-players as gifts, with this allocation adapting dynamically based on the social relationship --- a metric evaluating the friendliness of co-players estimated by counterfactual reasoning. In particular, social relationship measures each co-player by comparing the estimated $Q$-function of current joint action to a counterfactual baseline which marginalizes the co-player's action, with its action distribution inferred by a perspective-taking module. Comprehensive experiments are performed in spatially and temporally extended mixed-motive games, demonstrating LASE's ability to promote group collaboration without compromising fairness and its capacity to adapt policies to various types of interactive co-players.

Existing methods to generate aesthetic QR codes, such as image and style transfer techniques, tend to compromise either the visual appeal or the scannability of QR codes when they incorporate human face identity. Addressing these imperfections, we present Face2QR—a novel pipeline specifically designed for generating personalized QR codes that harmoniously blend aesthetics, face identity, and scannability. Our pipeline introduces three innovative components. First, the ID-refined QR integration (IDQR) seamlessly intertwines the background styling with face ID, utilizing a unified SD-based framework with control networks. Second, the ID-aware QR ReShuffle (IDRS) effectively rectifies the conflicts between face IDs and QR patterns, rearranging QR modules to maintain the integrity of facial features without compromising scannability. Lastly, the ID-preserved Scannability Enhancement (IDSE) markedly boosts scanning robustness through latent code optimization, striking a delicate balance between face ID, aesthetic quality and QR functionality. In comprehensive experiments, Face2QR demonstrates remarkable performance, outperforming existing approaches, particularly in preserving facial recognition features within custom QR code designs.

Recent works on the parallel complexity of Boosting have established strong lower bounds on the tradeoff between the number of training rounds $p$ and the total parallel work per round $t$. These works have also presented highly non-trivial parallel algorithms that shed light on different regions of this tradeoff. Despite these advancements, a significant gap persists between the theoretical lower bounds and the performance of these algorithms across much of the tradeoff space. In this work, we essentially close this gap by providing both improved lower bounds on the parallel complexity of weak-to-strong learners, and a parallel Boosting algorithm whose performance matches these bounds across the entire $p$ vs. $t$ compromise spectrum, up to logarithmic factors. Ultimately, this work settles the parallel complexity of Boosting algorithms that are nearly sample-optimal.

Meta-reinforcement learning (Meta-RL) has attracted attention due to its capability to enhance reinforcement learning (RL) algorithms, in terms of data efficiency and generalizability. In this paper, we develop a bilevel optimization framework for meta-RL (BO-MRL) to learn the meta-prior for task-specific policy adaptation, which implements multiple-step policy optimization on one-time data collection. Beyond existing meta-RL analyses, we provide upper bounds of the expected optimality gap over the task distribution. This metric measures the distance of the policy adaptation from the learned meta-prior to the task-specific optimum, and quantifies the model's generalizability to the task distribution. We empirically validate the correctness of the derived upper bounds and demonstrate the superior effectiveness of the proposed algorithm over benchmarks.

LiDAR-based 3D object detection has made impressive progress recently, yet most existing models are black-box, lacking interpretability. Previous explanation approaches primarily focus on analyzing image-based models and are not readily applicable to LiDAR-based 3D detectors. In this paper, we propose a feature factorization activation map (FFAM) to generate high-quality visual explanations for 3D detectors. FFAM employs non-negative matrix factorization to generate concept activation maps and subsequently aggregates these maps to obtain a global visual explanation. To achieve object-specific visual explanations, we refine the global visual explanation using the feature gradient of a target object. Additionally, we introduce a voxel upsampling strategy to align the scale between the activation map and input point cloud. We qualitatively and quantitatively analyze FFAM with multiple detectors on several datasets. Experimental results validate the high-quality visual explanations produced by FFAM. The code is available at \url{https://anonymous.4open.science/r/FFAM-B9AF}.

This study introduces the Federated Medical Knowledge Injection (FedMEKI) platform, a new benchmark designed to address the unique challenges of integrating medical knowledge into foundation models under privacy constraints. By leveraging a cross-silo federated learning approach, FedMEKI circumvents the issues associated with centralized data collection, which is often prohibited under health regulations like the Health Insurance Portability and Accountability Act (HIPAA) in the USA. The platform is meticulously designed to handle multi-site, multi-modal, and multi-task medical data, which includes 7 medical modalities, including images, signals, texts, laboratory test results, vital signs, input variables, and output variables. The curated dataset to validate FedMEKI covers 8 medical tasks, including 6 classification tasks (lung opacity detection, COVID-19 detection, electrocardiogram (ECG) abnormal detection, mortality prediction, sepsis protection, and enlarged cardiomediastinum detection) and 2 generation tasks (medical visual question answering (MedVQA) and ECG noise clarification). This comprehensive dataset is partitioned across several clients to facilitate the decentralized training process under 16 benchmark approaches. FedMEKI not only preserves data privacy but also enhances the capability of medical foundation models by allowing them to learn from a broader spectrum of medical knowledge without direct data exposure, thereby setting a new benchmark in the application of foundation models within the healthcare sector.

We present adaptive gradient methods (both basic and accelerated) for solving convex composite optimization problems in which the main part is approximately smooth (a.k.a. $(\delta, L)$-smooth) and can be accessed only via a (potentially biased) stochastic gradient oracle. This setting covers many interesting examples including Hölder smooth problems and various inexact computations of the stochastic gradient. Our methods use AdaGrad stepsizes and are adaptive in the sense that they do not require knowing any problem-dependent constants except an estimate of the diameter of the feasible set but nevertheless achieve the best possible convergence rates as if they knew the corresponding constants. We demonstrate that AdaGrad stepsizes work in a variety of situations by proving, in a unified manner, three types of new results. First, we establish efficiency guarantees for our methods in the classical setting where the oracle's variance is uniformly bounded. We then show that, under more refined assumptions on the variance, the same methods without any modifications enjoy implicit variance reduction properties allowing us to express their complexity estimates in terms of the variance only at the minimizer. Finally, we show how to incorporate explicit SVRG-type variance reduction into our methods and obtain even faster algorithms. In all three cases, we present both basic and accelerated algorithms achieving state-of-the-art complexity bounds. As a direct corollary of our results, we obtain universal stochastic gradient methods for Hölder smooth problems which can be used in all situations.

Positional encoding plays a crucial role in transformers, significantly impact- ing model performance and length generalization. Prior research has introduced absolute positional encoding (APE) and relative positional encoding (RPE) to distinguish token positions in given sequences. However, both APE and RPE remain fixed after model training regardless of input data, limiting their adaptability and flexibility. Hence, we expect that the desired positional encoding should be data-adaptive and can be dynamically adjusted with the given attention. In this paper, we propose a Data-Adaptive Positional Encoding (DAPE) method, which dynamically and semantically adjusts based on input context and learned fixed priors. Experimental validation on real-world datasets (Arxiv, Books3, and CHE) demonstrates that DAPE enhances model performances in terms of trained length and length generalization, where the improvements are statistically significant. The model visualization suggests that our model can keep both local and anti-local information. Finally, we successfully train the model on sequence length 128 and achieve better performance at evaluation sequence length 8192, compared with other static positional encoding methods, revealing the benefit of the adaptive positional encoding method.

Semi-supervised learning (SSL) offers a robust framework for harnessing the potential of unannotated data. Traditionally, SSL mandates that all classes possess labeled instances. However, the emergence of open-world SSL (OwSSL) introduces a more practical challenge, wherein unlabeled data may encompass samples from unseen classes. This scenario leads to misclassification of unseen classes as known ones, consequently undermining classification accuracy. To overcome this challenge, this study revisits two methodologies from self-supervised and semi-supervised learning, self-labeling and consistency, tailoring them to address the OwSSL problem. Specifically, we propose an effective framework called _OwMatch_, combining conditional self-labeling and open-world hierarchical thresholding. Theoretically, we analyze the estimation of class distribution on unlabeled data through rigorous statistical analysis, thus demonstrating that OwMatch can ensure the unbiasedness of the label assignment estimator with reliability. Comprehensive empirical analyses demonstrate that our method yields substantial performance enhancements across both known and unknown classes in comparison to previous studies. Code is available at [https://github.com/niusj03/OwMatch](https://github.com/niusj03/OwMatch).

Matrix sketching is a powerful tool for reducing the size of large data matrices. Yet there are fundamental limitations to this size reduction when we want to recover an accurate estimator for a task such as least square regression. We show that these limitations can be circumvented in the distributed setting by designing sketching methods that minimize the bias of the estimator, rather than its error. In particular, we give a sparse sketching method running in optimal space and current matrix multiplication time, which recovers a nearly-unbiased least squares estimator using two passes over the data. This leads to new communication-efficient distributed averaging algorithms for least squares and related tasks, which directly improve on several prior approaches. Our key novelty is a new bias analysis for sketched least squares, giving a sharp characterization of its dependence on the sketch sparsity. The techniques include new higher moment restricted Bai-Silverstein inequalities, which are of independent interest to the non-asymptotic analysis of deterministic equivalents for random matrices that arise from sketching.

As the usage of large language models (LLMs) grows, it becomes increasingly important to serve them quickly and efficiently. While speculative decoding has recently emerged as a promising direction for accelerating LLM serving, existing methods are limited in their ability to scale to larger speculation budgets and adapt to different hyperparameters. This paper introduces Sequoia, a scalable and robust algorithm for speculative decoding. To improve scalability, Sequoia introduces a dynamic programming algorithm to find an optimal tree structure for the speculated tokens. To achieve robust speculative decoding, Sequoia uses a novel sampling and verification method that outperforms prior work across different decoding temperatures. Sequoia improves the decoding speed of Llama2-7B, Llama2-13B, and Vicuna-33B on an A100 GPU by up to $4.04\times$, $3.73\times$, and $2.27 \times$. To serve Llama3-70B-Instruct on a single L40 GPU through offloading, Sequoia reduces the per-token decoding latency to 0.60 s/token, $9.5\times$ faster than DeepSpeed-Zero-Inference.

Current vision models typically maintain a fixed correspondence between their representation structure and image space. Each layer comprises a set of tokens arranged “on-the-grid,” which biases patches or tokens to encode information at a specific spatio(-temporal) location. In this work we present *Moving Off-the-Grid* (MooG), a self-supervised video representation model that offers an alternative approach, allowing tokens to move “off-the-grid” to better enable them to represent scene elements consistently, even as they move across the image plane through time. By using a combination of cross-attention and positional embeddings we disentangle the representation structure and image structure. We find that a simple self-supervised objective—next frame prediction—trained on video data, results in a set of latent tokens which bind to specific scene structures and track them as they move. We demonstrate the usefulness of MooG’s learned representation both qualitatively and quantitatively by training readouts on top of the learned representation on a variety of downstream tasks. We show that MooG can provide a strong foundation for different vision tasks when compared to “on-the-grid” baselines.

To ensure large language models (LLMs) are used safely, one must reduce their propensity to hallucinate or to generate unacceptable answers. A simple and often used strategy is to first let the LLM generate multiple hypotheses and then employ a reranker to choose the best one. In this paper, we draw a parallel between this strategy and the use of redundancy to decrease the error rate in noisy communication channels. We conceptualize the generator as a sender transmitting multiple descriptions of a message through parallel noisy channels. The receiver decodes the message by ranking the (potentially corrupted) descriptions and selecting the one found to be most reliable. We provide conditions under which this protocol is asymptotically error-free (i.e., yields an acceptable answer almost surely) even in scenarios where the reranker is imperfect (governed by Mallows or Zipf-Mandelbrot models) and the channel distributions are statistically dependent. We use our framework to obtain reranking laws which we validate empirically on two real-world tasks using LLMs: text-to-code generation with DeepSeek-Coder 7B and machine translation of medical data with TowerInstruct 13B.

Recently, there has been growing evidence that if the width and depth of a neural network are scaled toward the so-called rich feature learning limit ($\mu$P and its depth extension), then some hyperparameters --- such as the learning rate --- exhibit transfer from small to very large models. From an optimization perspective, this phenomenon is puzzling, as it implies that the loss landscape is consistently similar across very different model sizes. In this work, we study the landscape through the lens of the Hessian, with a focus on its largest eigenvalue (i.e. the sharpness), and find that certain spectral properties under $\mu$P are largely independent of the width and depth of the network along the training trajectory. We name this property *super consistency* of the landscape. On the other hand, we show that in the Neural Tangent Kernel (NTK) and other scaling regimes, the sharpness exhibits very different dynamics at different scales. But what causes these differences in the sharpness dynamics? Through a connection between the Hessian's and the NTK's spectrum, we argue that the cause lies in the presence (for $\mu$P) or progressive absence (for the NTK scaling) of feature learning. We corroborate our claims with a substantial suite of experiments, covering a wide range of datasets and architectures: from ResNets and Vision Transformers trained on benchmark vision datasets to Transformers-based language models trained on WikiText.

In this paper, we present DSA, the first automated framework for discovering sparsity allocation schemes for layer-wise pruning in Large Language Models (LLMs). LLMs have become increasingly powerful, but their large parameter counts make them computationally expensive. Existing pruning methods for compressing LLMs primarily focus on evaluating redundancies and removing element-wise weights. However, these methods fail to allocate adaptive layer-wise sparsities, leading to performance degradation in challenging tasks. We observe that per-layer importance statistics can serve as allocation indications, but their effectiveness depends on the allocation function between layers. To address this issue, we develop an expression discovery framework to explore potential allocation strategies. Our allocation functions involve two steps: reducing element-wise metrics to per-layer importance scores, and modelling layer importance to sparsity ratios. To search for the most effective allocation function, we construct a search space consisting of pre-process, reduction, transform, and post-process operations. We leverage an evolutionary algorithm to perform crossover and mutation on superior candidates within the population, guided by performance evaluation. Finally, we seamlessly integrate our discovered functions into various uniform methods, resulting in significant performance improvements. We conduct extensive experiments on multiple challenging tasks such as arithmetic, knowledge reasoning, and multimodal benchmarks spanning GSM8K, MMLU, SQA, and VQA, demonstrating that our DSA method achieves significant performance gains on the LLaMA-1|2|3, Mistral, and OPT models. Notably, the LLaMA-1|2|3 model pruned by our DSA reaches 4.73\%|6.18\%|10.65\% gain over the state-of-the-art techniques (e.g., Wanda and SparseGPT).