NeurIPS 2024 Papers

The metric $k$-center clustering problem with $z$ outliers, also known as $(k,z)$-center clustering, involves clustering a given point set $P$ in a metric space $(M,d)$ using at most $k$ balls, minimizing the maximum ball radius while excluding up to $z$ points from the clustering. This problem holds fundamental significance in various domains such as machine learning, data mining, and database systems. This paper addresses the fully dynamic version of the problem, where the point set undergoes continuous updates (insertions and deletions) over time. The objective is to maintain an approximate $(k,z)$-center clustering with efficient update times. We propose a novel fully dynamic algorithm that maintains a $(4+\epsilon)$-approximate solution to the $(k,z)$-center clustering problem that covers all but at most $(1+\epsilon)z$ points at any time in the sequence with probability $1-k/e^{\Omega(\log k)}$. The algorithm achieves an expected amortized update time of $\mathcal{O}(\epsilon^{-2} k^6\log(k) \log(\Delta))$, and is applicable to general metric spaces. Our dynamic algorithm presents a significant improvement over the recent dynamic $(14+\epsilon)$-approximation algorithm by Chan, Lattanzi, Sozio, and Wang for this problem.

Model-based unsupervised reinforcement learning (URL) has gained prominence for reducing environment interactions and learning general skills using intrinsic rewards. However, distractors in observations can severely affect intrinsic reward estimation, leading to a biased exploration process, especially in environments with visual inputs like images or videos. To address this challenge, we propose a bi-level optimization framework named Separation-assisted eXplorer (SeeX). In the inner optimization, SeeX trains a separated world model to extract exogenous and endogenous information, minimizing uncertainty to ensure task relevance. In the outer optimization, it learns a policy on imaginary trajectories generated within the endogenous state space to maximize task-relevant uncertainty. Evaluations on multiple locomotion and manipulation tasks demonstrate SeeX's effectiveness.

There is a widely-spread claim that GANs are difficult to train, and GAN architectures in the literature are littered with empirical tricks. We provide evidence against this claim and build a modern GAN baseline in a more principled manner. First, we derive a well-behaved regularized relativistic GAN loss that addresses issues of mode dropping and non-convergence that were previously tackled via a bag of ad-hoc tricks. We analyze our loss mathematically and prove that it admits local convergence guarantees, unlike most existing relativistic losses. Second, this loss allows us to discard all ad-hoc tricks and replace outdated backbones used in common GANs with modern architectures. Using StyleGAN2 as an example, we present a roadmap of simplification and modernization that results in a new minimalist baseline---R3GAN. Despite being simple, our approach surpasses StyleGAN2 on FFHQ, ImageNet, CIFAR, and Stacked MNIST datasets, and compares favorably against state-of-the-art GANs and diffusion models. Code: https://www.github.com/brownvc/R3GAN

Reasoning capabilities are crucial for Large Language Models~(LLMs), yet a notable gap exists between English and non-English languages. To bridge this disparity, some works fine-tune LLMs to relearn reasoning capabilities in non-English languages, while others replace non-English inputs with an external model's outputs such as English translation text to circumvent the challenge of LLM understanding non-English. Unfortunately, these methods often underutilize the built-in skilled reasoning and useful language understanding capabilities of LLMs. In order to better utilize the minds of reasoning and language understanding in LLMs, we propose a new method, namely MergeMinds, which merges LLMs with the external language understanding capabilities from multilingual models to boost the multilingual reasoning performance. Furthermore, a two-step training scheme is introduced to first train to embeded the external capabilities into LLMs and then train the collaborative utilization of the external capabilities and the built-in capabilities in LLMs. Experiments on three multilingual reasoning datasets and a language understanding dataset demonstrate that MergeMinds consistently outperforms all baselines, especially in low-resource languages. Without updating the parameters of LLMs, the average accuracy improved by 6.7 and 8.0 across all languages and low-resource languages on the MGSM dataset, respectively.

Reinforcement learning (RL) has emerged as a pivotal technique for fine-tuning large language models (LLMs) on specific tasks. However, prevailing RL fine-tuning methods predominantly rely on PPO and its variants. Though these algorithms are effective in general RL settings, they often exhibit suboptimal performance and vulnerability to distribution collapse when applied to the fine-tuning of LLMs. In this paper, we propose CORY, extending the RL fine-tuning of LLMs to a sequential cooperative multi-agent reinforcement learning framework, to leverage the inherent coevolution and emergent capabilities of multi-agent systems. In CORY, the LLM to be fine-tuned is initially duplicated into two autonomous agents: a pioneer and an observer. The pioneer generates responses based on queries, while the observer generates responses using both the queries and the pioneer’s responses. The two agents are trained together. During training, the agents exchange roles periodically, fostering cooperation and coevolution between them. Experiments evaluate CORY's performance by fine-tuning GPT-2 and Llama-2 under subjective and objective reward functions on the IMDB Review and GSM8K datasets, respectively. Results show that CORY outperforms PPO in terms of policy optimality, resistance to distribution collapse, and training robustness, thereby underscoring its potential as a superior methodology for refining LLMs in real-world applications.

This paper makes a step towards modeling the modality discrepancy in the cross-spectral re-identification task. Based on the Lambertain model, we observe that the non-linear modality discrepancy mainly comes from diverse linear transformations acting on the surface of different materials. From this view, we unify all data augmentation strategies for cross-spectral re-identification as mimicking such local linear transformations and categorize them into moderate transformation and radical transformation. By extending the observation, we propose a Random Linear Enhancement (RLE) strategy which includes Moderate Random Linear Enhancement (MRLE) and Radical Random Linear Enhancement (RRLE) to push the boundaries of both types of transformation. Moderate Random Linear Enhancement is designed to provide diverse image transformations that satisfy the original linear correlations under constrained conditions, whereas Radical Random Linear Enhancement seeks to generate local linear transformations directly without relying on external information. The experimental results not only demonstrate the superiority and effectiveness of RLE but also confirm its great potential as a general-purpose data augmentation for cross-spectral re-identification.

This work presents a modification of the self-attention dynamics proposed in Geshkovski et al to better reflect the practically relevant, causally masked attention used in transformer architectures for generative AI. This modification translates into an interacting particle system that cannot be interpreted as a mean-field gradient flow. Despite this loss of structure, we significantly strengthen the results of Geshkovski et al in this context: While previous rigorous results focused on cases where all three matrices (key, query, and value) were scaled identities, we prove asymptotic convergence to a single cluster for arbitrary key-query matrices and value matrix equal to the identity. Additionally, we establish a connection to the classical R\'enyi parking problem from combinatorial geometry to make initial theoretical steps towards demonstrating the existence of meta-stable states.

Text-Attributed Graphs (TAGs) augment graph structures with natural language descriptions, facilitating detailed depictions of data and their interconnections across various real-world settings. However, existing TAG datasets predominantly feature textual information only at the nodes, with edges typically represented by mere binary or categorical attributes. This lack of rich textual edge annotations significantly limits the exploration of contextual relationships between entities, hindering deeper insights into graph-structured data. To address this gap, we introduce Textual-Edge Graphs Datasets and Benchmark (TEG-DB), a comprehensive and diverse collection of benchmark textual-edge datasets featuring rich textual descriptions on nodes and edges. The TEG-DB datasets are large-scale and encompass a wide range of domains, from citation networks to social networks. In addition, we conduct extensive benchmark experiments on TEG-DB to assess the extent to which current techniques, including pre-trained language models, graph neural networks, and their combinations, can utilize textual node and edge information. Our goal is to elicit advancements in textual-edge graph research, specifically in developing methodologies that exploit rich textual node and edge descriptions to enhance graph analysis and provide deeper insights into complex real-world networks. The entire TEG-DB project is publicly accessible as an open-source repository on Github, accessible at https://github.com/Zhuofeng-Li/TEG-Benchmark.

Autonomous systems often encounter environments and scenarios beyond the scope of their training data, which underscores a critical challenge: the need to generalize and adapt to unseen scenarios in real time. This challenge necessitates new mathematical and algorithmic tools that enable adaptation and zero-shot transfer. To this end, we leverage the theory of function encoders, which enables zero-shot transfer by combining the flexibility of neural networks with the mathematical principles of Hilbert spaces. Using this theory, we first present a method for learning a space of dynamics spanned by a set of neural ODE basis functions. After training, the proposed approach can rapidly identify dynamics in the learned space using an efficient inner product calculation. Critically, this calculation requires no gradient calculations or retraining during the online phase. This method enables zero-shot transfer for autonomous systems at runtime and opens the door for a new class of adaptable control algorithms. We demonstrate state-of-the-art system modeling accuracy for two MuJoCo robot environments and show that the learned models can be used for more efficient MPC control of a quadrotor.

A frequent problem in vision-based reasoning tasks such as object detection and optical character recognition (OCR) is the persistence of specular highlights. Specular highlights appear as bright spots of glare that occur due to the concentrated reflection of light; these spots manifest as image artifacts which occlude computer vision models and are challenging to reconstruct. Despite this, specular highlight removal receives relatively little attention due to the difficulty of acquiring high-quality, real-world data. We introduce a method to generate specular highlight data with near-perfect alignment and present SHDocs—a dataset of specular highlights on document images created using our method. Through our benchmark, we demonstrate that our dataset enables us to surpass the performance of state-of-the-art specular highlight removal models and downstream OCR tasks. We release our dataset, code, and methods publicly to motivate further exploration of image enhancement for practical computer vision challenges.

Compositional Reasoning (CR) entails grasping the significance of attributes, relations, and word order. Recent Vision-Language Models (VLMs), comprising a visual encoder and a Large Language Model (LLM) decoder, have demonstrated remarkable proficiency in such reasoning tasks. This prompts a crucial question: have VLMs effectively tackled the CR challenge? We conjecture that existing CR benchmarks may not adequately push the boundaries of modern VLMs due to the reliance on an LLM only negative text generation pipeline. Consequently, the negatives produced either appear as outliers from the natural language distribution learned by VLMs' LLM decoders or as improbable within the corresponding image context. To address these limitations, we introduce ConMe\footnote{ConMe is an abbreviation for Confuse Me.} -- a compositional reasoning benchmark and a novel data generation pipeline leveraging VLMs to produce `hard CR Q&A'. Through a new concept of VLMs conversing with each other to collaboratively expose their weaknesses, our pipeline autonomously generates, evaluates, and selects challenging compositional reasoning questions, establishing a robust CR benchmark, also subsequently validated manually. Our benchmark provokes a noteworthy, up to 33%, decrease in CR performance compared to preceding benchmarks, reinstating the CR challenge even for state-of-the-art VLMs.

Due to the heterogeneous architectures and class skew, the global representation models training in resource-adaptive federated self-supervised learning face with tricky challenges: $\textit{deviated representation abilities}$ and $\textit{inconsistent representation spaces}$. In this work, we are the first to propose a multi-teacher knowledge distillation framework, namely $\textit{FedMKD}$, to learn global representations with whole class knowledge from heterogeneous clients even under extreme class skew. Firstly, the adaptive knowledge integration mechanism is designed to learn better representations from all heterogeneous models with deviated representation abilities. Then the weighted combination of the self-supervised loss and the distillation loss can support the global model to encode all classes from clients into a unified space. Besides, the global knowledge anchored alignment module can make the local representation spaces close to the global spaces, which further improves the representation abilities of local ones. Finally, extensive experiments conducted on two datasets demonstrate the effectiveness of $\textit{FedMKD}$ which outperforms state-of-the-art baselines 4.78\% under linear evaluation on average.

The standard paradigm of modeling marked point processes is by parameterizing the intensity function using an attention-based (Transformer-style) architecture. Despite the flexibility of these methods, their inference is based on the computationally intensive thinning algorithm. In this work, we propose a framework where the advantages of the attention-based architecture are maintained and the limitation of the thinning algorithm is circumvented. The framework depends on modeling the conditional distribution of inter-event times with a mixture of log-normals satisfying a Markov property and the conditional probability mass function for the marks with a Transformer-based architecture. The proposed method attains state-of-the-art performance in predicting the next event of a sequence given its history. The experiments also reveal the efficacy of the methods that do not rely on the thinning algorithm during inference over the ones they do. Finally, we test our method on the challenging long-horizon prediction task and find that it outperforms a baseline developed specifically for tackling this task; importantly, inference requires just a fraction of time compared to the thinning-based baseline.

The cost of ranking becomes significant in the new stage of deep learning. We propose ST$_k$, a fully differentiable module with a single trainable parameter, designed to solve the Top-k problem without requiring additional time or GPU memory. Due to its fully differentiable nature, ST$_k$ can be embedded end-to-end into neural networks and optimize the Top-k problems within a unified computational graph. We apply ST$_k$ to the Average Top-k Loss (AT$_k$), which inherently faces a Top-k problem. The proposed ST$_k$ Loss outperforms AT$_k$ Loss and achieves the best average performance on multiple benchmarks, with the lowest standard deviation. With the assistance of ST$_k$ Loss, we surpass the state-of-the-art (SOTA) on both CIFAR-100-LT and Places-LT leaderboards.

We present a comprehensive study of surrogate loss functions for learning to defer. We introduce a broad family of surrogate losses, parameterized by a non-increasing function $\Psi$, and establish their realizable $H$-consistency under mild conditions. For cost functions based on classification error, we further show that these losses admit $H$-consistency bounds when the hypothesis set is symmetric and complete, a property satisfied by common neural network and linear function hypothesis sets. Our results also resolve an open question raised in previous work [Mozannar et al., 2023] by proving the realizable $H$-consistency and Bayes-consistency of a specific surrogate loss. Furthermore, we identify choices of $\Psi$ that lead to $H$-consistent surrogate losses for *any general cost function*, thus achieving Bayes-consistency, realizable $H$-consistency, and $H$-consistency bounds *simultaneously*. We also investigate the relationship between $H$-consistency bounds and realizable $H$-consistency in learning to defer, highlighting key differences from standard classification. Finally, we empirically evaluate our proposed surrogate losses and compare them with existing baselines.

Models trained with empirical risk minimization (ERM) are prone to be biased towards spurious correlations between target labels and bias attributes, which leads to poor performance on data groups lacking spurious correlations. It is particularly challenging to address this problem when access to bias labels is not permitted. To mitigate the effect of spurious correlations without bias labels, we first introduce a novel training objective designed to robustly enhance model performance across all data samples, irrespective of the presence of spurious correlations. From this objective, we then derive a debiasing method, Disagreement Probability based Resampling for debiasing (DPR), which does not require bias labels. DPR leverages the disagreement between the target label and the prediction of a biased model to identify bias-conflicting samples—those without spurious correlations—and upsamples them according to the disagreement probability. Empirical evaluations on multiple benchmarks demonstrate that DPR achieves state-of-the-art performance over existing baselines that do not use bias labels. Furthermore, we provide a theoretical analysis that details how DPR reduces dependency on spurious correlations.

Generative models have shown great promise in generating 3D geometric systems, which is a fundamental problem in many natural science domains such as molecule and protein design. However, existing approaches only operate on static structures, neglecting the fact that physical systems are always dynamic in nature. In this work, we propose geometric trajectory diffusion models (GeoTDM), the first diffusion model for modeling the temporal distribution of 3D geometric trajectories. Modeling such distribution is challenging as it requires capturing both the complex spatial interactions with physical symmetries and temporal correspondence encapsulated in the dynamics. We theoretically justify that diffusion models with equivariant temporal kernels can lead to density with desired symmetry, and develop a novel transition kernel leveraging SE(3)-equivariant spatial convolution and temporal attention. Furthermore, to induce an expressive trajectory distribution for conditional generation, we introduce a generalized learnable geometric prior into the forward diffusion process to enhance temporal conditioning. We conduct extensive experiments on both unconditional and conditional generation in various scenarios, including physical simulation, molecular dynamics, and pedestrian motion. Empirical results on a wide suite of metrics demonstrate that GeoTDM can generate realistic geometric trajectories with significantly higher quality.

Performing eigendecomposition during neural network training is essential for tasks such as dimensionality reduction, network compression, image denoising, and graph learning. However, eigendecomposition is computationally expensive as it is orders of magnitude slower than other neural network operations. To address this challenge, we propose a novel approach called "amortized eigendecomposition" that relaxes the exact eigendecomposition by introducing an additional loss term called eigen loss. Our approach offers significant speed improvements by replacing the computationally expensive eigendecomposition with a more affordable QR decomposition at each iteration. Theoretical analysis guarantees that the desired eigenpair is attained as optima of the eigen loss. Empirical studies on nuclear norm regularization, latent-space principal component analysis, and graphs adversarial learning demonstrate significant improvements in training efficiency while producing nearly identical outcomes to conventional approaches. This novel methodology promises to integrate eigendecomposition efficiently into neural network training, overcoming existing computational challenges and unlocking new potential for advanced deep learning applications.

In recent years, transformer-based models have revolutionized deep learning, particularly in sequence modeling. To better understand this phenomenon, there is a growing interest in using Markov input processes to study transformers. However, our current understanding in this regard remains limited with many fundamental questions about how transformers learn Markov chains still unanswered. In this paper, we address this by focusing on first-order Markov chains and single-layer transformers, providing a comprehensive characterization of the learning dynamics in this context. Specifically, we prove that transformer parameters trained on next-token prediction loss can either converge to global or local minima, contingent on the initialization and the Markovian data properties, and we characterize the precise conditions under which this occurs. To the best of our knowledge, this is the first result of its kind highlighting the role of initialization. We further demonstrate that our theoretical findings are corroborated by empirical evidence. Based on these insights, we provide guidelines for the initialization of single-layer transformers and demonstrate their effectiveness. Finally, we outline several open problems in this arena. Code is available at: \url{https://github.com/Bond1995/Markov}.