NeurIPS 2024 论文列表

Despite the remarkable capabilities demonstrated by Graph Neural Networks (GNNs) in graph-related tasks, recent research has revealed the fairness vulnerabilities in GNNs when facing malicious adversarial attacks. However, all existing fairness attacks require manipulating the connectivity between existing nodes, which may be prohibited in reality. To this end, we introduce a Node Injection-based Fairness Attack (NIFA), exploring the vulnerabilities of GNN fairness in such a more realistic setting. In detail, NIFA first designs two insightful principles for node injection operations, namely the uncertainty-maximization principle and homophily-increase principle, and then optimizes injected nodes’ feature matrix to further ensure the effectiveness of fairness attacks. Comprehensive experiments on three real-world datasets consistently demonstrate that NIFA can significantly undermine the fairness of mainstream GNNs, even including fairness-aware GNNs, by injecting merely 1% of nodes. We sincerely hope that our work can stimulate increasing attention from researchers on the vulnerability of GNN fairness, and encourage the development of corresponding defense mechanisms. Our code and data are released at: https://github.com/CGCL-codes/NIFA.

Addressing the challenge of effectively processing long contexts has become a critical issue for Large Language Models (LLMs). Two common strategies have emerged: 1) reducing the input length, such as retrieving relevant chunks by Retrieval-Augmented Generation (RAG), and 2) expanding the context window limit of LLMs. However, both strategies have drawbacks: input reduction has no guarantee of covering the part with needed information, while window extension struggles with focusing on the pertinent information for solving the task. To mitigate these limitations, we propose Chain-of-Agents (CoA), a novel framework that harnesses multi-agent collaboration through natural language to enable information aggregation and context reasoning across various LLMs over long-context tasks. CoA consists of multiple worker agents who sequentially communicate to handle different segmented portions of the text, followed by a manager agent who synthesizes these contributions into a coherent final output. CoA processes the entire input by interleaving reading and reasoning, and it mitigates long context focus issues by assigning each agent a short context. We perform a comprehensive evaluation of CoA on a wide range of long-context tasks in question answering, summarization, and code completion, demonstrating significant improvements by up to 10% over strong baselines of RAG, Full-Context, and multi-agent LLMs.

This paper studies off-policy evaluation (OPE) in the presence of unmeasured confounders. Inspired by the two-way fixed effects regression model widely used in the panel data literature, we propose a two-way unmeasured confounding assumption to model the system dynamics in causal reinforcement learning and develop a two-way deconfounder algorithm that devises a neural tensor network to simultaneously learn both the unmeasured confounders and the system dynamics, based on which a model-based estimator can be constructed for consistent policy value estimation. We illustrate the effectiveness of the proposed estimator through theoretical results and numerical experiments.

We present PiMForce, a novel framework that enhances hand pressure estimation by leveraging 3D hand posture information to augment forearm surface electromyography (sEMG) signals. Our approach utilizes detailed spatial information from 3D hand poses in conjunction with dynamic muscle activity from sEMG to enable accurate and robust whole-hand pressure measurements under diverse hand-object interactions. We also developed a multimodal data collection system that combines a pressure glove, an sEMG armband, and a markerless finger-tracking module. We created a comprehensive dataset from 21 participants, capturing synchronized data of hand posture, sEMG signals, and exerted hand pressure across various hand postures and hand-object interaction scenarios using our collection system. Our framework enables precise hand pressure estimation in complex and natural interaction scenarios. Our approach substantially mitigates the limitations of traditional sEMG-based or vision-based methods by integrating 3D hand posture information with sEMG signals. Video demos, data, and code are available online.

When an agent is in a multi-agent environment, it may face previously unseen opponents, and it is a challenge to cooperate with other agents to accomplish the task together or to maximize its own rewards. Most opponent modeling methods deal with the non-stationarity caused by unknown opponent policies via predicting the opponent’s actions. However, focusing on the opponent’s action is shortsighted, which also constrains the adaptability to unknown opponents in complex tasks. In this paper, we propose opponent modeling based on subgoal inference, which infers the opponent’s subgoals through historical trajectories. As subgoals are likely to be shared by different opponent policies, predicting subgoals can yield better generalization to unknown opponents. Additionally, we design two subgoal selection modes for cooperative games and general-sum games respectively. Empirically, we show that our method achieves more effective adaptation than existing methods in a variety of tasks.

LiDAR point cloud semantic segmentation enables the robots to obtain fine-grained semantic information of the surrounding environment. Recently, many works project the point cloud onto the 2D image and adopt the 2D Convolutional Neural Networks (CNNs) or vision transformer for LiDAR point cloud semantic segmentation. However, since more than one point can be projected onto the same 2D position but only one point can be preserved, the previous 2D projection-based segmentation methods suffer from inevitable quantized information loss, which results in incomplete geometric structure, especially for small objects. To avoid quantized information loss, in this paper, we propose a novel spherical frustum structure, which preserves all points projected onto the same 2D position. Additionally, a hash-based representation is proposed for memory-efficient spherical frustum storage. Based on the spherical frustum structure, the Spherical Frustum sparse Convolution (SFC) and Frustum Farthest Point Sampling (F2PS) are proposed to convolve and sample the points stored in spherical frustums respectively. Finally, we present the Spherical Frustum sparse Convolution Network (SFCNet) to adopt 2D CNNs for LiDAR point cloud semantic segmentation without quantized information loss. Extensive experiments on the SemanticKITTI and nuScenes datasets demonstrate that our SFCNet outperforms previous 2D projection-based semantic segmentation methods based on conventional spherical projection and shows better performance on small object segmentation by preserving complete geometric structure. Codes will be available at https://github.com/IRMVLab/SFCNet.

Message-passing graph neural networks (MPNNs) have emerged as a powerful paradigm for graph-based machine learning. Despite their effectiveness, MPNNs face challenges such as under-reaching and over-squashing, where limited receptive fields and structural bottlenecks hinder information flow in the graph. While graph transformers hold promise in addressing these issues, their scalability is limited due to quadratic complexity regarding the number of nodes, rendering them impractical for larger graphs. Here, we propose implicitly rewired message-passing neural networks (IPR-MPNNs), a novel approach that integrates implicit probabilistic graph rewiring into MPNNs. By introducing a small number of virtual nodes, i.e., adding additional nodes to a given graph and connecting them to existing nodes, in a differentiable, end-to-end manner, IPR-MPNNs enable long-distance message propagation, circumventing quadratic complexity. Theoretically, we demonstrate that IPR-MPNNs surpass the expressiveness of traditional MPNNs. Empirically, we validate our approach by showcasing its ability to mitigate under-reaching and over-squashing effects, achieving state-of-the-art performance across multiple graph datasets. Notably, IPR-MPNNs outperform graph transformers while maintaining significantly faster computational efficiency.

This study presents an Exploratory Retrieval-Augmented Planning (ExRAP) framework, designed to tackle continual instruction following tasks of embodied agents in dynamic, non-stationary environments. The framework enhances Large Language Models' (LLMs) embodied reasoning capabilities by efficiently exploring the physical environment and establishing the environmental context memory, thereby effectively grounding the task planning process in time-varying environment contexts. In ExRAP, given multiple continual instruction following tasks, each instruction is decomposed into queries on the environmental context memory and task executions conditioned on the query results. To efficiently handle these multiple tasks that are performed continuously and simultaneously, we implement an exploration-integrated task planning scheme by incorporating the information-based exploration into the LLM-based planning process. Combined with memory-augmented query evaluation, this integrated scheme not only allows for a better balance between the validity of the environmental context memory and the load of environment exploration, but also improves overall task performance. Furthermore, we devise a temporal consistency refinement scheme for query evaluation to address the inherent decay of knowledge in the memory. Through experiments with VirtualHome, ALFRED, and CARLA, our approach demonstrates robustness against a variety of embodied instruction following scenarios involving different instruction scales and types, and non-stationarity degrees, and it consistently outperforms other state-of-the-art LLM-based task planning approaches in terms of both goal success rate and execution efficiency.

State-space graphical models and the variational autoencoder framework provide a principled apparatus for learning dynamical systems from data. State-of-the-art probabilistic approaches are often able to scale to large problems at the cost of flexibility of the variational posterior or expressivity of the dynamics model. However, those consolidations can be detrimental if the ultimate goal is to learn a generative model capable of explaining the spatiotemporal structure of the data and making accurate forecasts. We introduce a low-rank structured variational autoencoding framework for nonlinear Gaussian state-space graphical models capable of capturing dense covariance structures that are important for learning dynamical systems with predictive capabilities. Our inference algorithm exploits the covariance structures that arise naturally from sample based approximate Gaussian message passing and low-rank amortized posterior updates -- effectively performing approximate variational smoothing with time complexity scaling linearly in the state dimensionality. In comparisons with other deep state-space model architectures our approach consistently demonstrates the ability to learn a more predictive generative model. Furthermore, when applied to neural physiological recordings, our approach is able to learn a dynamical system capable of forecasting population spiking and behavioral correlates from a small portion of single trials.

Approximate Natural Gradient Descent (NGD) methods are an important family of optimisers for deep learning models, which use approximate Fisher information matrices to pre-condition gradients during training. The empirical Fisher (EF) method approximates the Fisher information matrix empirically by reusing the per-sample gradients collected during back-propagation. Despite its ease of implementation, the EF approximation has its theoretical and practical limitations. This paper investigates the *inversely-scaled projection* issue of EF, which is shown to be a major cause of its poor empirical approximation quality. An improved empirical Fisher (iEF) method is proposed to address this issue, which is motivated as a generalised NGD method from a loss reduction perspective, meanwhile retaining the practical convenience of EF. The exact iEF and EF methods are experimentally evaluated using practical deep learning setups, including widely-used setups for parameter-efficient fine-tuning of pre-trained models (T5-base with LoRA and Prompt-Tuning on GLUE tasks, and ViT with LoRA for CIFAR100). Optimisation experiments show that applying exact iEF directly as an optimiser provides strong convergence and generalisation. It achieves the best test performance and the lowest training loss for the majority of the tasks, even when compared to well-tuned AdamW/Adafactor baselines. Additionally, under a novel empirical evaluation framework, the proposed iEF method shows consistently better approximation quality to exact Natural Gradient updates than both the EF and the more expensive sampled Fisher methods, meanwhile demonstrating the superior property of being robust to the choice of damping across tasks and training stages. Improving existing approximate NGD optimisers with iEF is expected to lead to better convergence and robustness. Furthermore, the iEF method also serves as a better approximation method to the Fisher information matrix itself, which enables the improvement of a variety of Fisher-based methods, not limited to the scope of optimisation.

In this work, we propose a training-free method to inject visual prompts into Multimodal Large Language Models (MLLMs) through learnable latent variable optimization. We observe that attention, as the core module of MLLMs, connects text prompt tokens and visual tokens, ultimately determining the final results. Our approach involves adjusting visual tokens from the MLP output during inference, controlling the attention response to ensure text prompt tokens attend to visual tokens in referring regions. We optimize a learnable latent variable based on an energy function, enhancing the strength of referring regions in the attention map. This enables detailed region description and reasoning without the need for substantial training costs or model retraining. Our method offers a promising direction for integrating referring abilities into MLLMs, and supports referring with box, mask, scribble and point. The results demonstrate that our method exhibits out-of-domain generalization and interpretability.

Large Language Models (LLMs) are widely used for knowledge-seeking purposes yet suffer from hallucinations. The knowledge boundary of an LLM limits its factual understanding, beyond which it may begin to hallucinate. Investigating the perception of LLMs' knowledge boundary is crucial for detecting hallucinations and LLMs' reliable generation. Current studies perceive LLMs' knowledge boundary on questions with concrete answers (close-ended questions) while paying limited attention to semi-open-ended questions that correspond to many potential answers. Some researchers achieve it by judging whether the question is answerable or not. However, this paradigm is not so suitable for semi-open-ended questions, which are usually ``partially answerable questions'' containing both answerable answers and ambiguous (unanswerable) answers. Ambiguous answers are essential for knowledge-seeking, but it may go beyond the knowledge boundary of LLMs. In this paper, we perceive the LLMs' knowledge boundary with semi-open-ended questions by discovering more ambiguous answers. First, we apply an LLM-based approach to construct semi-open-ended questions and obtain answers from a target LLM. Unfortunately, the output probabilities of mainstream black-box LLMs are inaccessible to sample more low-probability ambiguous answers. Therefore, we apply an open-sourced auxiliary model to explore ambiguous answers for the target LLM. We calculate the nearest semantic representation for existing answers to estimate their probabilities, with which we reduce the generation probability of high-probability existing answers to achieve a more effective generation. Finally, we compare the results from the RAG-based evaluation and LLM self-evaluation to categorize four types of ambiguous answers that are beyond the knowledge boundary of the target LLM. Following our method, we construct a dataset to perceive the knowledge boundary for GPT-4. We find that GPT-4 performs poorly on semi-open-ended questions and is often unaware of its knowledge boundary. Besides, our auxiliary model, LLaMA-2-13B, is effective in discovering many ambiguous answers, including correct answers neglected by GPT-4 and delusive wrong answers GPT-4 struggles to identify.

Predicting the effects of protein mutations is crucial for analyzing protein functions and understanding genetic diseases. However, existing models struggle to effectively extract mutation-related local structure motifs from protein databases, which hinders their predictive accuracy and robustness. To tackle this problem, we design a novel retrieval-augmented framework for incorporating similar structure information in known protein structures. We create a vector database consisting of local structure motif embeddings from a pre-trained protein structure encoder, which allows for efficient retrieval of similar local structure motifs during mutation effect prediction. Our findings demonstrate that leveraging this method results in the SOTA performance across multiple protein mutation prediction datasets, and offers a scalable solution for studying mutation effects.

Data science (DS) programs, typically built on popular DS libraries (such as PyTorch and NumPy) with thousands of APIs, serve as the cornerstone for various mission-critical domains such as financial systems, autonomous driving software, and coding assistants. Recently, large language models (LLMs) have been widely applied to generate DS programs across diverse scenarios, such as assisting users for DS programming or detecting critical vulnerabilities in DS frameworks. Such applications have all operated under the assumption, that LLMs can implicitly model the numerical parameter constraints in DS library APIs and produce valid code. However, this assumption has not been rigorously studied in the literature. In this paper, we empirically investigate the proficiency of LLMs to handle these implicit numerical constraints when generating DS programs. We studied 28 widely used APIs from PyTorch and NumPy, and scrutinized the LLMs’ generation performance in different levels of granularity: full programs, all parameters, and individual parameters of a single API. We evaluated both state-of-the-art open-source and closed-source models. The results show that LLMs are great at generating simple DS programs, particularly those that follow common patterns seen in training data. However, as we increase the difficulty by providing more complex/unusual inputs, the performance of LLMs drops significantly. We also observe that GPT-4-Turbo can sustain much higher performance overall, but still cannot handle arithmetic API constraints well. In summary, while LLMs exhibit the ability to memorize common patterns of popular DS API usage through massive training, they overall lack genuine comprehension of the underlying numerical constraints.

Human visual search ability enables efficient and accurate tracking of an arbitrary moving target, which is a significant research interest in cognitive neuroscience. The recently proposed Central-Peripheral Dichotomy (CPD) theory sheds light on how humans effectively process visual information and track moving targets in complex environments. However, existing visual object tracking algorithms still fall short of matching human performance in maintaining tracking over time, particularly in complex scenarios requiring robust visual search skills. These scenarios often involve Spatio-Temporal Discontinuities (i.e., STDChallenge), prevalent in long-term tracking and global instance tracking. To address this issue, we conduct research from a human-like modeling perspective: (1) Inspired by the CPD, we pro- pose a new tracker named CPDTrack to achieve human-like visual search ability. The central vision of CPDTrack leverages the spatio-temporal continuity of videos to introduce priors and enhance localization precision, while the peripheral vision improves global awareness and detects object movements. (2) To further evaluate and analyze STDChallenge, we create the STDChallenge Benchmark. Besides, by incorporating human subjects, we establish a human baseline, creating a high- quality environment specifically designed to assess trackers’ visual search abilities in videos across STDChallenge. (3) Our extensive experiments demonstrate that the proposed CPDTrack not only achieves state-of-the-art (SOTA) performance in this challenge but also narrows the behavioral differences with humans. Additionally, CPDTrack exhibits strong generalizability across various challenging benchmarks. In summary, our research underscores the importance of human-like modeling and offers strategic insights for advancing intelligent visual target tracking. Code and models are available at https://github.com/ZhangDailing8/CPDTrack.

Data-driven generative models have emerged as promising approaches towards achieving efficient mechanical inverse design. However, due to prohibitively high cost in time and money, there is still lack of open-source and large-scale benchmarks in this field. It is mainly the case for airfoil inverse design, which requires to generate and edit diverse geometric-qualified and aerodynamic-qualified airfoils following the multimodal instructions, \emph{i.e.,} dragging points and physical parameters. This paper presents the open-source endeavors in airfoil inverse design, \emph{AFBench}, including a large-scale dataset with 200 thousand airfoils and high-quality aerodynamic and geometric labels, two novel and practical airfoil inverse design tasks, \emph{i.e.,} conditional generation on multimodal physical parameters, controllable editing, and comprehensive metrics to evaluate various existing airfoil inverse design methods. Our aim is to establish \emph{AFBench} as an ecosystem for training and evaluating airfoil inverse design methods, with a specific focus on data-driven controllable inverse design models by multimodal instructions capable of bridging the gap between ideas and execution, the academic research and industrial applications. We have provided baseline models, comprehensive experimental observations, and analysis to accelerate future research. Our baseline model is trained on an RTX 3090 GPU within 16 hours. The codebase, datasets and benchmarks will be available at \url{https://hitcslj.github.io/afbench/}.

Over the past decade, there is a growing interest in collaborative learning that can enhance AI models of multiple parties. However, it is still challenging to enhance performance them without sharing private data and models from individual parties. One recent promising approach is to develop distillation-based algorithms that exploit unlabeled public data but the results are still unsatisfactory in both theory and practice. To tackle this problem, we rigorously analyze a representative distillation-based algorithm in the view of kernel regression. This work provides the first theoretical results to prove the (nearly) minimax optimality of the nonparametric collaborative learning algorithm that does not directly share local data or models in massively distributed statistically heterogeneous environments. Inspired by our theoretical results, we also propose a practical distillation-based collaborative learning algorithm based on neural network architecture. Our algorithm successfully bridges the gap between our theoretical assumptions and practical settings with neural networks through feature kernel matching. We simulate various regression tasks to verify our theory and demonstrate the practical feasibility of our proposed algorithm.

This work presents a unified knowledge protocol, called UKnow, which facilitates knowledge-based studies from the perspective of data. Particularly focusing on visual and linguistic modalities, we categorize data knowledge into five unit types, namely, in-image, in-text, cross-image, cross-text, and image-text, and set up an efficient pipeline to help construct the multimodal knowledge graph from any data collection. Thanks to the logical information naturally contained in knowledge graph, organizing datasets under UKnow format opens up more possibilities of data usage compared to the commonly used image-text pairs. Following UKnow protocol, we collect, from public international news, a large-scale multimodal knowledge graph dataset that consists of 1,388,568 nodes (with 571,791 vision-related ones) and 3,673,817 triplets. The dataset is also annotated with rich event tags, including 11 coarse labels and 9,185 fine labels. Experiments on four benchmarks demonstrate the potential of UKnow in supporting common-sense reasoning and boosting vision-language pre-training with a single dataset, benefiting from its unified form of knowledge organization. Code, dataset, and models will be made publicly available. See Appendix to download the dataset.

Image generation has shown remarkable results in generating high-fidelity realistic images, in particular with the advancement of diffusion-based models. However, the prevalence of AI-generated images may have side effects for the machine learning community that are not clearly identified. Meanwhile, the success of deep learning in computer vision is driven by the massive dataset collected on the Internet. The extensive quantity of synthetic data being added to the Internet would become an obstacle for future researchers to collect "clean" datasets without AI-generated content. Prior research has shown that using datasets contaminated by synthetic images may result in performance degradation when used for training. In this paper, we investigate the potential impact of contaminated datasets on Online Continual Learning (CL) research. We experimentally show that contaminated datasets might hinder the training of existing online CL methods. Also, we propose Entropy Selection with Real-synthetic similarity Maximization (ESRM), a method to alleviate the performance deterioration caused by synthetic images when training online CL models. Experiments show that our method can significantly alleviate performance deterioration, especially when the contamination is severe. For reproducibility, the source code of our work is available at https://github.com/maorong-wang/ESRM.