NeurIPS 2024 论文列表

Many real-world graphs are large and have some characteristic subgraph patterns, such as triangles in social networks, cliques in web graphs, and cycles in molecular networks. Detecting such subgraph patterns is important in many applications; therefore, establishing graph neural networks (GNNs) that can detect such patterns and run fast on large graphs is demanding. In this study, we propose a new GNN layer, named \emph{graph homomorphism layer}. It enumerates local subgraph patterns that match the predefined set of patterns $\mathcal{P}^\bullet$, applies non-linear transformations to node features, and aggregates them along with the patterns. By stacking these layers, we obtain a deep GNN model called \emph{deep homomorphism network (DHN)}. The expressive power of the DHN is completely characterised by the set of patterns generated from $\mathcal{P}^\bullet$ by graph-theoretic operations; hence, it serves as a useful theoretical tool to analyse the expressive power of many GNN models. Furthermore, the model runs in the same time complexity as the graph homomorphisms, which is fast in many real-word graphs. Thus, it serves as a practical and lightweight model that solves difficult problems using domain knowledge.

The field of face recognition (FR) has undergone significant advancements with the rise of deep learning. Recently, the success of unsupervised learning and graph neural networks has demonstrated the effectiveness of data structure information. Considering that the FR task can leverage large-scale training data, which intrinsically contains significant structure information, we aim to investigate how to encode such critical structure information into the latent space. As revealed from our observations, directly aligning the structure information between the input and latent spaces inevitably suffers from an overfitting problem, leading to a structure collapse phenomenon in the latent space. To address this problem, we propose TopoFR, a novel FR model that leverages a topological structure alignment strategy called PTSA and a hard sample mining strategy named SDE. Concretely, PTSA uses persistent homology to align the topological structures of the input and latent spaces, effectively preserving the structure information and improving the generalization performance of FR model. To mitigate the impact of hard samples on the latent space structure, SDE accurately identifies hard samples by automatically computing structure damage score (SDS) for each sample, and directs the model to prioritize optimizing these samples. Experimental results on popular face benchmarks demonstrate the superiority of our TopoFR over the state-of-the-art methods. Code and models are available at: https://github.com/modelscope/facechain/tree/main/face_module/TopoFR.

Autoregressive language models have achieved remarkable advancements, yet their potential is often limited by the slow inference speeds associated with sequential token generation. Blockwise parallel decoding (BPD) was proposed by Stern et al. [42] as a method to improve inference speed of language models by simultaneously predicting multiple future tokens, termed block drafts, which are subsequently verified by the autoregressive model. This paper advances the understanding and improvement of block drafts in two ways. First, we analyze token distributions generated across multiple prediction heads. Second, leveraging these insights, we propose algorithms to improve BPD inference speed by refining the block drafts using task-independent \ngram and neural language models as lightweight rescorers. Experiments demonstrate that by refining block drafts of open-sourced Vicuna and Medusa LLMs, the mean accepted token length are increased by 5-25% relative. This results in over a 3x speedup in wall clock time compared to standard autoregressive decoding in open-source 7B and 13B LLMs.

Current state-of-the-art methods for differentially private model training are based on matrix factorization techniques. However, these methods suffer from high computational overhead because they require numerically solving a demanding optimization problem to determine an approximately optimal factorization prior to the actual model training. In this work, we present a new matrix factorization approach, BSR, which overcomes this computational bottleneck. By exploiting properties of the standard matrix square root, BSR allows to efficiently handle also large-scale problems. For the key scenario of stochastic gradient descent with momentum and weight decay, we even derive analytical expressions for BSR that render the computational overhead negligible. We prove bounds on the approximation quality that hold both in the centralized and in the federated learning setting. Our numerical experiments demonstrate that models trained using BSR perform on par with the best existing methods, while completely avoiding their computational overhead.

Many applications today provide users with multiple auto-complete drafts as they type, including GitHub's code completion, Gmail's smart compose, and Apple's messaging auto-suggestions. Under the hood, language models support this by running an autoregressive inference pass to provide a draft. Consequently, providing $k$ drafts to the user requires running an expensive language model $k$ times. To alleviate the computation cost of running $k$ inference passes, we propose Superposed Decoding, a new decoding algorithm that generates $k$ drafts at the computation cost of one autoregressive inference pass. We achieve this by feeding a superposition of the most recent token embeddings from the $k$ drafts as input to the next decoding step of the language model. At every inference step we combine the $k$ drafts with the top-$k$ tokens to get $k^2$ new drafts and cache the $k$ most likely options, using an n-gram interpolation with minimal compute overhead to filter out incoherent generations. Our experiments show that $k$ drafts from Superposed Decoding are at least as coherent and factual as Nucleus Sampling and Greedy Decoding respectively, while being at least $2.44\times$ faster for $k\ge3$. In a compute-normalized setting, user evaluations demonstrably favor text generated by Superposed Decoding over Nucleus Sampling. Superposed Decoding can also be combined with other decoding strategies, resulting in universal coverage gains when scaling inference time compute. Code and more examples open-sourced at https://github.com/RAIVNLab/SuperposedDecoding.

Machine learning (ML) is playing an increasingly important role in scientific research. In conjunction with classical statistical approaches, ML-assisted analytical strategies have shown great promise in accelerating research findings. This has also opened a whole field of methodological research focusing on integrative approaches that leverage both ML and statistics to tackle data science challenges. One type of study that has quickly gained popularity employs ML to predict unobserved outcomes in massive samples, and then uses predicted outcomes in downstream statistical inference. However, existing methods designed to ensure the validity of this type of post-prediction inference are limited to very basic tasks such as linear regression analysis. This is because any extension of these approaches to new, more sophisticated statistical tasks requires task-specific algebraic derivations and software implementations, which ignores the massive library of existing software tools already developed for the same scientific problem given observed data. This severely constrains the scope of application for post-prediction inference. To address this challenge, we introduce a novel statistical framework named PSPS for task-agnostic ML-assisted inference. It provides a post-prediction inference solution that can be easily plugged into almost any established data analysis routines. It delivers valid and efficient inference that is robust to arbitrary choice of ML model, allowing nearly all existing statistical frameworks to be incorporated into the analysis of ML-predicted data. Through extensive experiments, we showcase our method’s validity, versatility, and superiority compared to existing approaches. Our software is available at https://github.com/qlu-lab/psps.

Existing Goal-Conditioned Reinforcement Learning (GCRL) algorithms are built upon Hindsight Experience Replay (HER), which densifies rewards through hindsight replay and leverages historical goal-achieving information to construct a learning curriculum. However, when the task is characterized by a non-Markovian reward (NMR), whose computation depends on multiple steps of states and actions, HER can no longer densify rewards by treating a single encountered state as the hindsight goal. The lack of informative rewards hinders policy learning, resulting in rolling out failed trajectories. Consequently, the replay buffer is overwhelmed with failed trajectories, impeding the establishment of an applicable curriculum. To circumvent these limitations, we deviate from existing HER-based methods and propose an on-policy GCRL framework, GCPO, which is applicable to both multi-goal Markovian reward (MR) and NMR problems. GCPO consists of (1) Pre-training from Demonstrations, which pre-trains the policy to possess an initial goal-achieving capability, thereby diminishing the difficulty of subsequent online learning. (2) Online Self-Curriculum Learning, which first estimates the policy's goal-achieving capability based on historical evaluation information and then selects progressively challenging goals for learning based on its current capability. We evaluate GCPO on a challenging multi-goal long-horizon task: fixed-wing UAV velocity vector control. Experimental results demonstrate that GCPO is capable of effectively addressing both multi-goal MR and NMR problems.

Large vision language models (LVLMs) often suffer from object hallucination, producing objects not present in the given images. While current benchmarks for object hallucination primarily concentrate on the presence of a single object class rather than individual entities, this work systematically investigates multi-object hallucination, examining how models misperceive (e.g., invent nonexistent objects or become distracted) when tasked with focusing on multiple objects simultaneously. We introduce Recognition-based Object Probing Evaluation (ROPE), an automated evaluation protocol that considers the distribution of object classes within a single image during testing and uses visual referring prompts to eliminate ambiguity. With comprehensive empirical studies and analysis of potential factors leading to multi-object hallucination, we found that (1) LVLMs suffer more hallucinations when focusing on multiple objects compared to a single object. (2) The tested object class distribution affects hallucination behaviors, indicating that LVLMs may follow shortcuts and spurious correlations. (3) Hallucinatory behaviors are influenced by data-specific factors, salience and frequency, and model intrinsic behaviors. We hope to enable LVLMs to recognize and reason about multiple objects that often occur in realistic visual scenes, provide insights, and quantify our progress towards mitigating the issues.

Conformal prediction converts nearly any point estimator into a prediction interval under standard assumptions while ensuring valid coverage. However, the extensive computational demands of full conformal prediction are daunting in practice, as it necessitates a comprehensive number of trainings across the entire latent label space. Unfortunately, existing efforts to expedite conformalization often carry strong assumptions and are developed specifically for certain models, or they only offer approximate solution sets. To address this gap, we develop a method for fast exact conformalization of generalized statistical estimation. Our analysis reveals that the structure of the solution path is inherently piecewise smooth, and indicates that utilizing second-order information of difference equations suffices to approximate the entire solution spectrum arbitrarily. We provide a unified view that not only encompasses existing work but also attempts to offer geometric insights. Practically, our framework integrates seamlessly with well-studied numerical solvers. The significant speedups of our algorithm as compared to the existing standard methods are demonstrated across numerous benchmarks.

As text-to-image (T2I) synthesis models increase in size, they demand higher inference costs due to the need for more expensive GPUs with larger memory, which makes it challenging to reproduce these models in addition to the restricted access to training datasets. Our study aims to reduce these inference costs and explores how far the generative capabilities of T2I models can be extended using only publicly available datasets and open-source models. To this end, by using the de facto standard text-to-image model, Stable Diffusion XL (SDXL), we present three key practices in building an efficient T2I model: (1) Knowledge distillation: we explore how to effectively distill the generation capability of SDXL into an efficient U-Net and find that self-attention is the most crucial part. (2) Data: despite fewer samples, high-resolution images with rich captions are more crucial than a larger number of low-resolution images with short captions. (3) Teacher: Step-distilled Teacher allows T2I models to reduce the noising steps. Based on these findings, we build two types of efficient text-to-image models, called KOALA-Turbo & -Lightning, with two compact U-Nets (1B & 700M), reducing the model size up to 54% and 69% of the SDXL U-Net. In particular, the KOALA-Lightning-700M is 4 times faster than SDXL while still maintaining satisfactory generation quality. Moreover, unlike SDXL, our KOALA models can generate 1024px high-resolution images on consumer-grade GPUs with 8GB of VRAMs (3060Ti). We believe that our KOALA models will have a significant practical impact, serving as cost-effective alternatives to SDXL for academic researchers and general users in resource-constrained environments.

Deep reinforcement learning (RL) is a powerful approach to complex decision-making. However, one issue that limits its practical application is its brittleness, sometimes failing to train in the presence of small changes in the environment. Motivated by the success of zero-shot transfer—where pre-trained models perform well on related tasks—we consider the problem of selecting a good set of training tasks to maximize generalization performance across a range of tasks. Given the high cost of training, it is critical to select training tasks strategically, but not well understood how to do so. We hence introduce Model-Based Transfer Learning (MBTL), which layers on top of existing RL methods to effectively solve contextual RL problems. MBTL models the generalization performance in two parts: 1) the performance set point, modeled using Gaussian processes, and 2) performance loss (generalization gap), modeled as a linear function of contextual similarity. MBTL combines these two pieces of information within a Bayesian optimization (BO) framework to strategically select training tasks. We show theoretically that the method exhibits sublinear regret in the number of training tasks and discuss conditions to further tighten regret bounds. We experimentally validate our methods using urban traffic and standard continuous control benchmarks. The experimental results suggest that MBTL can achieve up to 43x improved sample efficiency compared with canonical independent training and multi-task training. Further experiments demonstrate the efficacy of BO and the insensitivity to the underlying RL algorithm and hyperparameters. This work lays the foundations for investigating explicit modeling of generalization, thereby enabling principled yet effective methods for contextual RL. Code is available at https://github.com/jhoon-cho/MBTL/.

Reinforcement learning (RL) in large or infinite state spaces is notoriously challenging, both theoretically (where worst-case sample and computational complexities must scale with state space cardinality) and experimentally (where function approximation and policy gradient techniques often scale poorly and suffer from instability and high variance). One line of research attempting to address these difficulties makes the natural assumption that we are given a collection of base or *constituent* policies (possibly heuristic) upon which we would like to improve in a scalable manner. In this work we aim to compete with the *max-following policy*, which at each state follows the action of whichever constituent policy has the highest value. The max-following policy is always at least as good as the best constituent policy, and may be considerably better. Our main result is an efficient algorithm that learns to compete with the max-following policy, given only access to the constituent policies (but not their value functions). In contrast to prior work in similar settings, our theoretical results require only the minimal assumption of an ERM oracle for value function approximation for the constituent policies (and not the global optimal policy or the max-following policy itself) on samplable distributions. We illustrate our algorithm's experimental effectiveness and behavior on several robotic simulation testbeds.

Customizing diffusion models to generate identity-preserving images from user-provided reference images is an intriguing new problem. The prevalent approaches typically require training on extensive domain-specific images to achieve identity preservation, which lacks flexibility across different use cases. To address this issue, we exploit classifier guidance, a training-free technique that steers diffusion models using an existing classifier, for personalized image generation. Our study shows that based on a recent rectified flow framework, the major limitation of vanilla classifier guidance in requiring a special classifier can be resolved with a simple fixed-point solution, allowing flexible personalization with off-the-shelf image discriminators. Moreover, its solving procedure proves to be stable when anchored to a reference flow trajectory, with a convergence guarantee. The derived method is implemented on rectified flow with different off-the-shelf image discriminators, delivering advantageous personalization results for human faces, live subjects, and certain objects. Code is available at https://github.com/feifeiobama/RectifID.

The discovery of dynamical systems is crucial across a range of fields, including pharmacology, epidemiology, and physical sciences. *Accurate* and *interpretable* modeling of these systems is essential for understanding complex temporal processes, optimizing interventions, and minimizing adverse effects. In pharmacology, for example, precise modeling of drug dynamics is vital to maximize therapeutic efficacy while minimizing patient harm, as in chemotherapy. However, current models, often developed by human experts, are limited by high cost, lack of scalability, and restriction to existing human knowledge. In this paper, we present the **Data-Driven Discovery (D3)** framework, a novel approach leveraging Large Language Models (LLMs) to iteratively discover and refine interpretable models of dynamical systems, demonstrated here with pharmacological applications. Unlike traditional methods, D3 enables the LLM to propose, acquire, and integrate new features, validate, and compare dynamical systems models, uncovering new insights into pharmacokinetics. Experiments on a pharmacokinetic Warfarin dataset reveal that D3 identifies a new plausible model that is well-fitting, highlighting its potential for precision dosing in clinical applications.

Through an uncertainty quantification (UQ) perspective, we show that score-based generative models (SGMs) are provably robust to the multiple sources of error in practical implementation. Our primary tool is the Wasserstein uncertainty propagation (WUP) theorem, a *model-form UQ* bound that describes how the $L^2$ error from learning the score function propagates to a Wasserstein-1 ($\mathbf{d}_1$) ball around the true data distribution under the evolution of the Fokker-Planck equation. We show how errors due to (a) finite sample approximation, (b) early stopping, (c) score-matching objective choice, (d) score function parametrization expressiveness, and (e) reference distribution choice, impact the quality of the generative model in terms of a $\mathbf{d}_1$ bound of computable quantities. The WUP theorem relies on Bernstein estimates for Hamilton-Jacobi-Bellman partial differential equations (PDE) and the regularizing properties of diffusion processes. Specifically, *PDE regularity theory* shows that *stochasticity* is the key mechanism ensuring SGM algorithms are provably robust. The WUP theorem applies to integral probability metrics beyond $\mathbf{d}_1$, such as the total variation distance and the maximum mean discrepancy. Sample complexity and generalization bounds in $\mathbf{d}_1$ follow directly from the WUP theorem. Our approach requires minimal assumptions, is agnostic to the manifold hypothesis and avoids absolute continuity assumptions for the target distribution. Additionally, our results clarify the *trade-offs* among multiple error sources in SGMs.

This paper introduces Chain-of-Sight, a vision-language bridge module that accelerates the pre-training of Multimodal Large Language Models (MLLMs). Our approach employs a sequence of visual resamplers that capture visual details at various spacial scales. This architecture not only leverages global and local visual contexts effectively, but also facilitates the flexible extension of visual tokens through a compound token scaling strategy, allowing up to a 16x increase in the token count post pre-training. Consequently, Chain-of-Sight requires significantly fewer visual tokens in the pre-training phase compared to the fine-tuning phase. This intentional reduction of visual tokens during pre-training notably accelerates the pre-training process, cutting down the wall-clock training time by $\sim$73\%. Empirical results on a series of vision-language benchmarks reveal that the pre-train acceleration through Chain-of-Sight is achieved without sacrificing performance, matching or surpassing the standard pipeline of utilizing all visual tokens throughout the entire training process. Further scaling up the number of visual tokens for pre-training leads to stronger performances, competitive to existing approaches in a series of benchmarks.

Imitation learning enables an agent to learn from expert demonstrations when the performance measure is unknown and the reward signal is not specified. Standard imitation methods do not generally apply when the learner and the expert's sensory capabilities mismatch and demonstrations are contaminated with unobserved confounding bias. To address these challenges, recent advancements in causal imitation learning have been pursued. However, these methods often require access to underlying causal structures that might not always be available, posing practical challenges. In this paper, we investigate robust imitation learning within the framework of canonical Markov Decision Processes (MDPs) using partial identification, allowing the agent to achieve expert performance even when the system dynamics are not uniquely determined from the confounded expert demonstrations. Specifically, first, we theoretically demonstrate that when unobserved confounders (UCs) exist in an MDP, the learner is generally unable to imitate expert performance. We then explore imitation learning in partially identifiable settings --- either transition distribution or reward function is non-identifiable from the available data and knowledge. Augmenting the celebrated GAIL method (Ho \& Ermon, 2016), our analysis leads to two novel causal imitation algorithms that can obtain effective policies guaranteed to achieve expert performance.

Large language models (LLMs) trained on web-scale datasets raise substantial concerns regarding permissible data usage. One major question is whether these models "memorize" all their training data or they integrate many data sources in some way more akin to how a human would learn and synthesize information. The answer hinges, to a large degree, on \emph{how we define memorization.} In this work, we propose the Adversarial Compression Ratio (ACR) as a metric for assessing memorization in LLMs. A given string from the training data is considered memorized if it can be elicited by a prompt (much) shorter than the string itself---in other words, if these strings can be ``compressed'' with the model by computing adversarial prompts of fewer tokens. The ACR overcomes the limitations of existing notions of memorization by (i) offering an adversarial view of measuring memorization, especially for monitoring unlearning and compliance; and (ii) allowing for the flexibility to measure memorization for arbitrary strings at a reasonably low compute. Our definition serves as a practical tool for determining when model owners may be violating terms around data usage, providing a potential legal tool and a critical lens through which to address such scenarios.

Tokenization is widely used in large language models because it significantly improves performance. However, tokenization imposes several disadvantages, such as performance biases, increased adversarial vulnerability, decreased character-level modeling performance, and increased modeling complexity. To address these disadvantages without sacrificing performance, we propose SpaceByte, a novel byte-level decoder architecture that closes the performance gap between byte-level and subword autoregressive language modeling. SpaceByte consists of a byte-level Transformer model, but with extra larger transformer blocks inserted in the middle of the layers. We find that performance is significantly improved by applying these larger blocks only after certain bytes, such as space characters, which typically denote word boundaries. Our experiments show that for a fixed training and inference compute budget, SpaceByte outperforms other byte-level architectures and roughly matches the performance of tokenized Transformer architectures.