NeurIPS 2024 Papers

Adaptive methods are extremely popular in machine learning as they make learning rate tuning less expensive. This paper introduces a novel optimization algorithm named KATE, which presents a scale-invariant adaptation of the well-known AdaGrad algorithm. We prove the scale-invariance of KATE for the case of Generalized Linear Models. Moreover, for general smooth non-convex problems, we establish a convergence rate of $O((\log T)/\sqrt{T})$ for KATE, matching the best-known ones for AdaGrad and Adam. We also compare KATE to other state-of-the-art adaptive algorithms Adam and AdaGrad in numerical experiments with different problems, including complex machine learning tasks like image classification and text classification on real data. The results indicate that KATE consistently outperforms AdaGrad and matches/surpasses the performance of Adam in all considered scenarios.

The $k$-sparse parity problem is a classical problem in computational complexity and algorithmic theory, serving as a key benchmark for understanding computational classes. In this paper, we solve the $k$-sparse parity problem with sign stochastic gradient descent, a variant of stochastic gradient descent (SGD) on two-layer fully-connected neural networks. We demonstrate that this approach can efficiently solve the $k$-sparse parity problem on a $d$-dimensional hypercube ($k\le O(\sqrt{d})$) with a sample complexity of $\tilde{O}(d^{k-1})$ using $2^{\Theta(k)}$ neurons, matching the established $\Omega(d^{k})$ lower bounds of Statistical Query (SQ) models. Our theoretical analysis begins by constructing a good neural network capable of correctly solving the $k$-parity problem. We then demonstrate how a trained neural network with sign SGD can effectively approximate this good network, solving the $k$-parity problem with small statistical errors. To the best of our knowledge, this is the first result that matches the SQ lower bound for solving $k$-sparse parity problem using gradient-based methods.

Out-of-Distribution (OoD) detection is vital for the reliability of Deep Neural Networks (DNNs). Existing works have shown the insufficiency of Principal Component Analysis (PCA) straightforwardly applied on the features of DNNs in detecting OoD data from In-Distribution (InD) data. The failure of PCA suggests that the network features residing in OoD and InD are not well separated by simply proceeding in a linear subspace, which instead can be resolved through proper non-linear mappings. In this work, we leverage the framework of Kernel PCA (KPCA) for OoD detection, and seek suitable non-linear kernels that advocate the separability between InD and OoD data in the subspace spanned by the principal components. Besides, explicit feature mappings induced from the devoted task-specific kernels are adopted so that the KPCA reconstruction error for new test samples can be efficiently obtained with large-scale data. Extensive theoretical and empirical results on multiple OoD data sets and network structures verify the superiority of our KPCA detector in efficiency and efficacy with state-of-the-art detection performance.

Time series forecasting has played a pivotal role across various industries, including finance, transportation, energy, healthcare, and climate. Due to the abundant seasonal information they contain, timestamps possess the potential to offer robust global guidance for forecasting techniques. However, existing works primarily focus on local observations, with timestamps being treated merely as an optional supplement that remains underutilized. When data gathered from the real world is polluted, the absence of global information will damage the robust prediction capability of these algorithms. To address these problems, we propose a novel framework named GLAFF. Within this framework, the timestamps are modeled individually to capture the global dependencies. Working as a plugin, GLAFF adaptively adjusts the combined weights for global and local information, enabling seamless collaboration with any time series forecasting backbone. Extensive experiments conducted on nine real-world datasets demonstrate that GLAFF significantly enhances the average performance of widely used mainstream forecasting models by 12.5\%, surpassing the previous state-of-the-art method by 5.5\%.

Shape assembly is a ubiquitous task in daily life, integral for constructing complex 3D structures like IKEA furniture. While significant progress has been made in developing autonomous agents for shape assembly, existing datasets have not yet tackled the 4D grounding of assembly instructions in videos, essential for a holistic understanding of assembly in 3D space over time. We introduce IKEA Video Manuals, a dataset that features 3D models of furniture parts, instructional manuals, assembly videos from the Internet, and most importantly, annotations of dense spatio-temporal alignments between these data modalities. To demonstrate the utility of IKEA Video Manuals, we present five applications essential for shape assembly: assembly plan generation, part-conditioned segmentation, part-conditioned pose estimation, video object segmentation, and furniture assembly based on instructional video manuals. For each application, we provide evaluation metrics and baseline methods. Through experiments on our annotated data, we highlight many challenges in grounding assembly instructions in videos to improve shape assembly, including handling occlusions, varying viewpoints, and extended assembly sequences.

Multi-Channel Imaging (MCI) contains an array of challenges for encoding useful feature representations not present in traditional images. For example, images from two different satellites may both contain RGB channels, but the remaining channels can be different for each imaging source. Thus, MCI models must support a variety of channel configurations at test time. Recent work has extended traditional visual encoders for MCI, such as Vision Transformers (ViT), by supplementing pixel information with an encoding representing the channel configuration. However, these methods treat each channel equally, i.e., they do not consider the unique properties of each channel type, which can result in needless and potentially harmful redundancies in the learned features. For example, if RGB channels are always present, the other channels can focus on extracting information that cannot be captured by the RGB channels. To this end, we propose DiChaViT, which aims to enhance the diversity in the learned features of MCI-ViT models. This is achieved through a novel channel sampling strategy that encourages the selection of more distinct channel sets for training. Additionally, we employ regularization and initialization techniques to increase the likelihood that new information is learned from each channel. Many of our improvements are architecture agnostic and can be incorporated into new architectures as they are developed. Experiments on both satellite and cell microscopy datasets, CHAMMI, JUMP-CP, and So2Sat, report DiChaViT yields a 1.5 - 5.0% gain over the state-of-the-art. Our code is publicly available at https://github.com/chaudatascience/diverse_channel_vit.

Detecting and rejecting unknown out-of-distribution (OOD) samples is critical for deployed neural networks to void unreliable predictions. In real-world scenarios, however, the efficacy of existing OOD detection methods is often impeded by the inherent imbalance of in-distribution (ID) data, which causes significant performance decline. Through statistical observations, we have identified two common challenges faced by different OOD detectors: misidentifying tail class ID samples as OOD, while erroneously predicting OOD samples as head class from ID. To explain this phenomenon, we introduce a generalized statistical framework, termed ImOOD, to formulate the OOD detection problem on imbalanced data distribution. Consequently, the theoretical analysis reveals that there exists a class-aware bias item between balanced and imbalanced OOD detection, which contributes to the performance gap. Building upon this finding, we present a unified training-time regularization technique to mitigate the bias and boost imbalanced OOD detectors across architecture designs. Our theoretically grounded method translates into consistent improvements on the representative CIFAR10-LT, CIFAR100-LT, and ImageNet-LT benchmarks against several state-of-the-art OOD detection ap- proaches. Code is available at https://github.com/alibaba/imood.

We present the `Multimodal Universe`, a large-scale multimodal dataset of scientific astronomical data, compiled specifically to facilitate machine learning research. Overall, our dataset contains hundreds of millions of astronomical observations, constituting 100TB of multi-channel and hyper-spectral images, spectra, multivariate time series, as well as a wide variety of associated scientific measurements and metadata. In addition, we include a range of benchmark tasks representative of standard practices for machine learning methods in astrophysics. This massive dataset will enable the development of large multi-modal models specifically targeted towards scientific applications. All codes used to compile the dataset, and a description of how to access the data is available at https://github.com/MultimodalUniverse/MultimodalUniverse

Generating ligand molecules for specific protein targets, known as structure-based drug design, is a fundamental problem in therapeutics development and biological discovery. Recently, target-aware generative models, especially diffusion models, have shown great promise in modeling protein-ligand interactions and generating candidate drugs. However, existing models primarily focus on learning the chemical distribution of all drug candidates, which lacks effective steerability on the chemical quality of model generations. In this paper, we propose a novel and general alignment framework to align pretrained target diffusion models with preferred functional properties, named AliDiff. AliDiff shifts the target-conditioned chemical distribution towards regions with higher binding affinity and structural rationality, specified by user-defined reward functions, via the preference optimization approach. To avoid the overfitting problem in common preference optimization objectives, we further develop an improved Exact Energy Preference Optimization method to yield an exact and efficient alignment of the diffusion models, and provide the closed-form expression for the converged distribution. Empirical studies on the CrossDocked2020 benchmark show that AliDiff can generate molecules with state-of-the-art binding energies with up to -7.07 Avg. Vina Score, while maintaining strong molecular properties. Code is available at https://github.com/MinkaiXu/AliDiff.

Federated learning (FL) is inherently susceptible to privacy breaches and poisoning attacks. To tackle these challenges, researchers have separately devised secure aggregation mechanisms to protect data privacy and robust aggregation methods that withstand poisoning attacks. However, simultaneously addressing both concerns is challenging; secure aggregation facilitates poisoning attacks as most anomaly detection techniques require access to unencrypted local model updates, which are obscured by secure aggregation. Few recent efforts to simultaneously tackle both challenges offen depend on impractical assumption of non-colluding two-server setups that disrupt FL's topology, or three-party computation which introduces scalability issues, complicating deployment and application. To overcome this dilemma, this paper introduce a Dual Defense Federated learning (DDFed) framework. DDFed simultaneously boosts privacy protection and mitigates poisoning attacks, without introducing new participant roles or disrupting the existing FL topology. DDFed initially leverages cutting-edge fully homomorphic encryption (FHE) to securely aggregate model updates, without the impractical requirement for non-colluding two-server setups and ensures strong privacy protection. Additionally, we proposes a unique two-phase anomaly detection mechanism for encrypted model updates, featuring secure similarity computation and feedback-driven collaborative selection, with additional measures to prevent potential privacy breaches from Byzantine clients incorporated into the detection process. We conducted extensive experiments on various model poisoning attacks and FL scenarios, including both cross-device and cross-silo FL. Experiments on publicly available datasets demonstrate that DDFed successfully protects model privacy and effectively defends against model poisoning threats.

With the rapid advancement of Natural Language Processing in recent years, numerous studies have shown that generic summaries generated by Large Language Models (LLMs) can sometimes surpass those annotated by experts, such as journalists, according to human evaluations. However, there is limited research on whether these generic summaries meet the individual needs of ordinary people. The biggest obstacle is the lack of human-annotated datasets from the general public. Existing work on personalized summarization often relies on pseudo datasets created from generic summarization datasets or controllable tasks that focus on specific named entities or other aspects, such as the length and specificity of generated summaries, collected from hypothetical tasks without the annotators' initiative. To bridge this gap, we propose a high-quality, personalized, manually annotated summarization dataset called PersonalSum. This dataset is the first to investigate whether the focus of public readers differs from the generic summaries generated by LLMs. It includes user profiles, personalized summaries accompanied by source sentences from given articles, and machine-generated generic summaries along with their sources. We investigate several personal signals — entities/topics, plot, and structure of articles—that may affect the generation of personalized summaries using LLMs in a few-shot in-context learning scenario. Our preliminary results and analysis indicate that entities/topics are merely one of the key factors that impact the diverse preferences of users, and personalized summarization remains a significant challenge for existing LLMs.

We develop and analyze data subsampling techniques for Poisson regression, the standard model for count data $y\in\mathbb{N}$. In particular, we consider the Poisson generalized linear model with ID- and square root-link functions. We consider the method of \emph{coresets}, which are small weighted subsets that approximate the loss function of Poisson regression up to a factor of $1\pm\varepsilon$. We show $\Omega(n)$ lower bounds against coresets for Poisson regression that continue to hold against arbitrary data reduction techniques up to logarithmic factors. By introducing a novel complexity parameter and a domain shifting approach, we show that sublinear coresets with $1\pm\varepsilon$ approximation guarantee exist when the complexity parameter is small. In particular, the dependence on the number of input points can be reduced to polylogarithmic. We show that the dependence on other input parameters can also be bounded sublinearly, though not always logarithmically. In particular, we show that the square root-link admits an $O(\log(y_{\max}))$ dependence, where $y_{\max}$ denotes the largest count presented in the data, while the ID-link requires a $\Theta(\sqrt{y_{\max}/\log(y_{\max})})$ dependence. As an auxiliary result for proving the tightness of the bound with respect to $y_{\max}$ in the case of the ID-link, we show an improved bound on the principal branch of the Lambert $W_0$ function, which may be of independent interest. We further show the limitations of our analysis when $p$th degree root-link functions for $p\geq 3$ are considered, which indicate that other analytical or computational methods would be required if such a generalization is even possible.

We present **HourVideo**, a benchmark dataset for hour-long video-language understanding. Our dataset consists of a novel task suite comprising summarization, perception (*recall*, *tracking*), visual reasoning (*spatial*, *temporal*, *predictive*, *causal*, *counterfactual*), and navigation (*room-to-room*, *object retrieval*) tasks. HourVideo includes 500 manually curated egocentric videos from the Ego4D dataset, spanning durations of 20 to 120 minutes, and features **12,976 high-quality, five-way multiple-choice questions**. Benchmarking results reveal that multimodal models, including GPT-4 and LLaVA-NeXT, achieve marginal improvements over random chance. In stark contrast, human experts significantly outperform the state-of-the-art long-context multimodal model, Gemini Pro 1.5 (85.0\% vs. 37.3\%), highlighting a substantial gap in multimodal capabilities. Our benchmark, evaluation toolkit, prompts, and documentation are available at https://hourvideo.stanford.edu.

Linear causal models are important tools for modeling causal dependencies and yet in practice, only a subset of the variables can be observed. In this paper, we examine the parameter identifiability of these models by investigating whether the edge coefficients can be recovered given the causal structure and partially observed data. Our setting is more general than that of prior research—we allow all variables, including both observed and latent ones, to be flexibly related, and we consider the coefficients of all edges, whereas most existing works focus only on the edges between observed variables. Theoretically, we identify three types of indeterminacy for the parameters in partially observed linear causal models. We then provide graphical conditions that are sufficient for all parameters to be identifiable and show that some of them are provably necessary. Methodologically, we propose a novel likelihood-based parameter estimation method that addresses the variance indeterminacy of latent variables in a specific way and can asymptotically recover the underlying parameters up to trivial indeterminacy. Empirical studies on both synthetic and real-world datasets validate our identifiability theory and the effectiveness of the proposed method in the finite-sample regime.

3D object detection is fundamentally important for various emerging applications, including autonomous driving and robotics. A key requirement for training an accurate 3D object detector is the availability of a large amount of LiDAR-based point cloud data. Unfortunately, labeling point cloud data is extremely challenging, as accurate 3D bounding boxes and semantic labels are required for each potential object. This paper proposes a unified active 3D object detection framework, for greatly reducing the labeling cost of training 3D object detectors. Our framework is based on a novel formulation of submodular optimization, specifically tailored to the problem of active 3D object detection. In particular, we address two fundamental challenges associated with active 3D object detection: data imbalance and the need to cover the distribution of the data, including LiDAR-based point cloud data of varying difficulty levels. Extensive experiments demonstrate that our method achieves state-of-the-art performance with high computational efficiency compared to existing active learning methods. The code is available at [https://github.com/RuiyuM/STONE](https://github.com/RuiyuM/STONE)

Low-rank approximation and column subset selection are two fundamental and related problems that are applied across a wealth of machine learning applications. In this paper, we study the question of socially fair low-rank approximation and socially fair column subset selection, where the goal is to minimize the loss over all sub-populations of the data. We show that surprisingly, even constant-factor approximation to fair low-rank approximation requires exponential time under certain standard complexity hypotheses. On the positive side, we give an algorithm for fair low-rank approximation that, for a constant number of groups and constant-factor accuracy, runs in $2^{\text{poly}(k)}$ rather than the naive $n^{\text{poly}(k)}$, which is a substantial improvement when the dataset has a large number $n$ of observations. We then show that there exist bicriteria approximation algorithms for fair low-rank approximation and fair column subset selection that runs in polynomial time.

We study the problem of PAC learning $\gamma$-margin halfspaces with Massart noise. We propose a simple proper learning algorithm, the Perspectron, that has sample complexity $\widetilde{O}((\epsilon\gamma)^{-2})$ and achieves classification error at most $\eta+\epsilon$ where $\eta$ is the Massart noise rate. Prior works (DGT19, CKMY20) came with worse sample complexity guarantees (in both $\epsilon$ and $\gamma$) or could only handle random classification noise (DDKWZ23,KITBMV23)--- a much milder noise assumption. We also show that our results extend to the more challenging setting of learning generalized linear models with a known link function under Massart noise, achieving a similar sample complexity to the halfspace case. This significantly improves upon the prior state-of-the-art in this setting due to CKMY20, who introduced this model.

In this paper, we study an object synthesis task that combines an object text with an object image to create a new object image. However, most diffusion models struggle with this task, \textit{i.e.}, often generating an object that predominantly reflects either the text or the image due to an imbalance between their inputs. To address this issue, we propose a simple yet effective method called Adaptive Text-Image Harmony (ATIH) to generate novel and surprising objects. First, we introduce a scale factor and an injection step to balance text and image features in cross-attention and to preserve image information in self-attention during the text-image inversion diffusion process, respectively. Second, to better integrate object text and image, we design a balanced loss function with a noise parameter, ensuring both optimal editability and fidelity of the object image. Third, to adaptively adjust these parameters, we present a novel similarity score function that not only maximizes the similarities between the generated object image and the input text/image but also balances these similarities to harmonize text and image integration. Extensive experiments demonstrate the effectiveness of our approach, showcasing remarkable object creations such as colobus-glass jar. https://xzr52.github.io/ATIH/

Pre-trained foundation models, particularly large language models, have achieved remarkable success and led to massive fine-tuned variants. These models are commonly fine-tuned locally and then uploaded by users to cloud platforms such as HuggingFace for secure storage. However, the huge model number and their billion-level parameters impose heavy storage overhead for cloud with limited resources. Our empirical and theoretical analysis reveals that most fine-tuned models in cloud have a small difference (delta) from their pre-trained models. To this end, we propose a novel lossless compression scheme FM-Delta specifically for storing massive fine-tuned models in cloud. FM-Delta maps fine-tuned and pre-trained model parameters into integers with the same bits, and entropy codes their integer delta. In this way, cloud only needs to store one uncompressed pre-trained model and other compressed fine-tuned models. Extensive experiments have demonstrated that FM-Delta efficiently reduces cloud storage consumption for massive fine-tuned models by an average of around 50% with only negligible additional time in most end-to-end cases. For example, on up to 10 fine-tuned models in the GPT-NeoX-20B family, FM-Delta reduces the original storage requirement from 423GB to 205GB, significantly saving cloud storage costs.