NeurIPS 2024 Papers

We study the overfitting behavior of fully connected deep Neural Networks (NNs) with binary weights fitted to perfectly classify a noisy training set. We consider interpolation using both the smallest NN (having the minimal number of weights) and a random interpolating NN. For both learning rules, we prove overfitting is tempered. Our analysis rests on a new bound on the size of a threshold circuit consistent with a partial function. To the best of our knowledge, ours are the first theoretical results on benign or tempered overfitting that: (1) apply to deep NNs, and (2) do not require a very high or very low input dimension.

Deployed machine learning systems require some mechanism to detect out-of-distribution (OOD) inputs. Existing research mainly focuses on one type of distribution shift: detecting samples from novel classes, absent from the training set. However, real-world systems encounter a broad variety of anomalous inputs, and the OOD literature neglects this diversity. This work categorizes five distinct types of distribution shifts and critically evaluates the performance of recent OOD detection methods on each of them. We publicly release our benchmark under the name BROAD (Benchmarking Resilience Over Anomaly Diversity). We find that while these methods excel in detecting novel classes, their performances are inconsistent across other types of distribution shifts. In other words, they can only reliably detect unexpected inputs that they have been specifically designed to expect. As a first step toward broad OOD detection, we learn a Gaussian mixture generative model for existing detection scores, enabling an ensemble detection approach that is more consistent and comprehensive for broad OOD detection, with improved performances over existing methods. We release code to build BROAD to facilitate a more comprehensive evaluation of novel OOD detectors.

Diffusion models are powerful generative models, and this capability can also be applied to discrimination. The inner activations of a pre-trained diffusion model can serve as features for discriminative tasks, namely, diffusion feature. We discover that diffusion feature has been hindered by a hidden yet universal phenomenon that we call content shift. To be specific, there are content differences between features and the input image, such as the exact shape of a certain object. We locate the cause of content shift as one inherent characteristic of diffusion models, which suggests the broad existence of this phenomenon in diffusion feature. Further empirical study also indicates that its negative impact is not negligible even when content shift is not visually perceivable. Hence, we propose to suppress content shift to enhance the overall quality of diffusion features. Specifically, content shift is related to the information drift during the process of recovering an image from the noisy input, pointing out the possibility of turning off-the-shelf generation techniques into tools for content shift suppression. We further propose a practical guideline named GATE to efficiently evaluate the potential benefit of a technique and provide an implementation of our methodology. Despite the simplicity, the proposed approach has achieved superior results on various tasks and datasets, validating its potential as a generic booster for diffusion features. Our code is available at https://github.com/Darkbblue/diffusion-content-shift.

In this paper, we investigate the feature encoding process in a prototypical energy-based generative model, the Restricted Boltzmann Machine (RBM). We start with an analytical investigation using simplified architectures and data structures, and end with numerical analysis of real trainings on real datasets. Our study tracks the evolution of the model’s weight matrix through its singular value decomposition, revealing a series of thermodynamic phase transitions that shape the principal learning modes of the empirical probability distribution. We first describe this process analytically in several controlled setups that allow us to fully monitor the training dynamics until convergence. We then validate these findings by training the Bernoulli-Bernoulli RBM on real data sets. By studying the phase behavior over data sets of increasing dimension, we show that these phase transitions are genuine in the thermodynamic sense. Moreover, we propose a mean-field finite-size scaling hypothesis, confirming that the initial phase transition, reminiscent of the paramagnetic-to-ferromagnetic phase transition in mean-field ferromagnetism models, is governed by mean-field critical exponents.

Graph data are inherently complex and heterogeneous, leading to a high natural diversity of distributional shifts. However, it remains unclear how to build machine learning architectures that generalize to the complex distributional shifts naturally occurring in the real world. Here, we develop GraphMETRO, a Graph Neural Network architecture that models natural diversity and captures complex distributional shifts. GraphMETRO employs a Mixture-of-Experts (MoE) architecture with a gating model and multiple expert models, where each expert model targets a specific distributional shift to produce a referential representation w.r.t. a reference model, and the gating model identifies shift components. Additionally, we design a novel objective that aligns the representations from different expert models to ensure reliable optimization. GraphMETRO achieves state-of-the-art results on four datasets from the GOOD benchmark, which is comprised of complex and natural real-world distribution shifts, improving by 67% and 4.2% on the WebKB and Twitch datasets. Code and data are available at https://github.com/Wuyxin/GraphMETRO.

We address the issue of physical implausibility in multi-view neural reconstruction. While implicit representations have gained popularity in multi-view 3D reconstruction, previous work struggles to yield physically plausible results, limiting their utility in domains requiring rigorous physical accuracy. This lack of plausibility stems from the absence of physics modeling in existing methods and their inability to recover intricate geometrical structures. In this paper, we introduce PHYRECON, the first approach to leverage both differentiable rendering and differentiable physics simulation to learn implicit surface representations. PHYRECON features a novel differentiable particle-based physical simulator built on neural implicit representations. Central to this design is an efficient transformation between SDF-based implicit representations and explicit surface points via our proposed Surface Points Marching Cubes (SP-MC), enabling differentiable learning with both rendering and physical losses. Additionally, PHYRECON models both rendering and physical uncertainty to identify and compensate for inconsistent and inaccurate monocular geometric priors. The physical uncertainty further facilitates physics-guided pixel sampling to enhance the learning of slender structures. By integrating these techniques, our model supports differentiable joint modeling of appearance, geometry, and physics. Extensive experiments demonstrate that PHYRECON significantly improves the reconstruction quality. Our results also exhibit superior physical stability in physical simulators, with at least a 40% improvement across all datasets, paving the way for future physics-based applications.

Large Language Models (LLMs) exhibit extensive knowledge about the world, but most evaluations have been limited to global or anglocentric subjects. This raises the question of how well these models perform on topics relevant to other cultures, whose presence on the web is not that prominent. To address this gap, we introduce BertaQA, a multiple-choice trivia dataset that is parallel in English and Basque. The dataset consists of a local subset with questions pertinent to the Basque culture, and a global subset with questions of broader interest. We find that state-of-the-art LLMs struggle with local cultural knowledge, even as they excel on global topics. However, we show that continued pre-training in Basque significantly improves the models' performance on Basque culture, even when queried in English. To our knowledge, this is the first solid evidence of knowledge transfer from a low-resource to a high-resource language. Our analysis sheds light on the complex interplay between language and knowledge, and reveals that some prior findings do not fully hold when reassessed on local topics. Our dataset and evaluation code are available under open licenses at https://github.com/juletx/BertaQA.

Auto-regressive large language models (LLMs) show impressive capacities to solve many complex reasoning tasks while struggling with some simple logical reasoning tasks such as inverse search: when trained on ''$A \to B$'' (e.g., *Tom is the parent of John*), LLM fails to directly conclude ''$B \gets A$'' (e.g., *John is the child of Tom*) during inference even if the two sentences are semantically identical, which is known as the ''reversal curse''. In this paper, we theoretically analyze the reversal curse via the training dynamics of (stochastic) gradient descent for two auto-regressive models: (1) a bilinear model that can be viewed as a simplification of a one-layer transformer; (2) one-layer transformers under certain assumptions. Our analysis reveals that for both models, the reversal curse is a consequence of the (effective) model weights *asymmetry*, i.e., the increase of weights from a token $A$ to token $B$ during training does not necessarily cause the increase of the weights from $B$ to $A$, which is caused by the training dynamics under certain choice of loss function and the optimization space of model parameters. Moreover, our analysis can be naturally applied to other logical reasoning tasks such as chain-of-thought (COT), which provides a new perspective different from previous work that focuses on expressivity. Finally, we conduct experiments to validate our theory on multi-layer transformers under different settings. Our code is available at [https://github.com/marlo-z/reversal_curse_analysis/](https://github.com/marlo-z/reversal_curse_analysis/).

We study a multi-agent imitation learning (MAIL) problem where we take the perspective of a learner attempting to *coordinate* a group of agents based on demonstrations of an expert doing so. Most prior work in MAIL essentially reduces the problem to matching the behavior of the expert *within* the support of the demonstrations. While doing so is sufficient to drive the *value gap* between the learner and the expert to zero under the assumption that agents are non-strategic, it does not guarantee robustness to deviations by strategic agents. Intuitively, this is because strategic deviations can depend on a counterfactual quantity: the coordinator's recommendations outside of the state distribution their recommendations induce. In response, we initiate the study of an alternative objective for MAIL in Markov Games we term the *regret gap* that explicitly accounts for potential deviations by agents in the group. We first perform an in-depth exploration of the relationship between the value and regret gaps. First, we show that while the value gap can be efficiently minimized via a direct extension of single-agent IL algorithms, even *value equivalence* can lead to an arbitrarily large regret gap. This implies that achieving regret equivalence is harder than achieving value equivalence in MAIL. We then provide a pair of efficient reductions to no-regret online convex optimization that are capable of minimizing the regret gap *(a)* under a coverage assumption on the expert (MALICE) or *(b)* with access to a queryable expert (BLADES).

Dynamic reconstruction in confocal non-line-of-sight imaging encounters great challenges since the dense raster-scanning manner limits the practical frame rate. A fewer pioneer works reconstruct high-resolution volumes from the under-scanning transient measurements but overlook temporal consistency among transient frames. To fully exploit multi-frame information, we propose the first spatial-temporal Mamba (ST-Mamba) based method tailored for dynamic reconstruction of transient videos. Our method capitalizes on neighbouring transient frames to aggregate the target 3D hidden volume. Specifically, the interleaved features extracted from the input transient frames are fed to the proposed ST-Mamba blocks, which leverage the time-resolving causality in transient measurement. The cross ST-Mamba blocks are then devised to integrate the adjacent transient features. The target high-resolution transient frame is subsequently recovered by the transient spreading module. After transient fusion and recovery, a physical-based network is employed to reconstruct the hidden volume. To tackle the substantial noise inherent in transient videos, we propose a wave-based loss function to impose constraints within the phasor field. Besides, we introduce a new dataset, comprising synthetic videos for training and real-world videos for evaluation. Extensive experiments showcase the superior performance of our method on both synthetic data and real world data captured by different imaging setups. The code and data are available at https://github.com/Depth2World/Dynamic_NLOS.

With the advantages of low latency, low power consumption, and high parallelism, optical neural networks (ONN) offer a promising solution for time-sensitive and resource-limited artificial intelligence applications. However, the performance of the ONN model is often diminished by the gap between the ideal simulated system and the actual physical system. To bridge the gap, this work conducts extensive experiments to investigate systematic errors in the optical physical system within the context of image classification tasks. Through our investigation, two quantifiable errors—light source instability and exposure time mismatches—significantly impact the prediction performance of ONN. To address these systematic errors, a physics-constrained ONN learning framework is constructed, including a well designed loss function to mitigate the effect of light fluctuations, a CCD adjustment strategy to alleviate the effects of exposure time mismatches and a ’physics-prior based’ error compensation network to manage other systematic errors, ensuring consistent light intensity across experimental results and simulations. In our experiments, the proposed method achieved a test classification accuracy of 96.5% on the MNIST dataset, a substantial improvement over the 61.6% achieved with the original ONN. For the more challenging QuickDraw16 and Fashion MNIST datasets, experimental accuracy improved from 63.0% to 85.7% and from 56.2% to 77.5%, respectively. Moreover, the comparison results further demonstrate the effectiveness of the proposed physics-constrained ONN learning framework over state-of-the-art ONN approaches. This lays the groundwork for more robust and precise optical computing applications.

As language models continue to scale, Large Language Models (LLMs) have exhibited emerging capabilities in In-Context Learning (ICL), enabling them to solve language tasks by prefixing a few in-context demonstrations (ICDs) as context. Inspired by these advancements, researchers have extended these techniques to develop Large Multimodal Models (LMMs) with ICL capabilities. However, applying ICL usually faces two major challenges: 1) using more ICDs will largely increase the inference time and 2) the performance is sensitive to the selection of ICDs. These challenges are further exacerbated in LMMs due to the integration of multiple data types and the combinational complexity of multimodal ICDs. Recently, to address these challenges, some NLP studies introduce non-learnable In-Context Vectors (ICVs) which extract useful task information from ICDs into a single vector and then insert it into the LLM to help solve the corresponding task. However, although useful in simple NLP tasks, these non-learnable methods fail to handle complex multimodal tasks like Visual Question Answering (VQA). In this study, we propose \underline{\textbf{L}}earnable \underline{\textbf{I}}n-Context \underline{\textbf{Ve}}ctor (LIVE) to distill essential task information from demonstrations, improving ICL performance in LMMs. Experiments show that LIVE can significantly reduce computational costs while enhancing accuracy in VQA tasks compared to traditional ICL and other non-learnable ICV methods.

As reinforcement learning agents become increasingly deployed in real-world scenarios, predicting future agent actions and events during deployment is important for facilitating better human-agent interaction and preventing catastrophic outcomes. This paper experimentally evaluates and compares the effectiveness of future action and event prediction for three types of RL agents: explicitly planning, implicitly planning, and non-planning. We employ two approaches: the inner state approach, which involves predicting based on the inner computations of the agents (e.g., plans or neuron activations), and a simulation-based approach, which involves unrolling the agent in a learned world model. Our results show that the plans of explicitly planning agents are significantly more informative for prediction than the neuron activations of the other types. Furthermore, using internal plans proves more robust to model quality compared to simulation-based approaches when predicting actions, while the results for event prediction are more mixed. These findings highlight the benefits of leveraging inner states and simulations to predict future agent actions and events, thereby improving interaction and safety in real-world deployments.

In sequential decision-making problems, the *information structure* describes the causal dependencies between system variables, encompassing the dynamics of the environment and the agents' actions. Classical models of reinforcement learning (e.g., MDPs, POMDPs) assume a restricted and highly regular information structure, while more general models like predictive state representations do not explicitly model the information structure. By contrast, real-world sequential decision-making problems typically involve a complex and time-varying interdependence of system variables, requiring a rich and flexible representation of information structure. In this paper, we formalize a novel reinforcement learning model which explicitly represents the information structure. We then use this model to carry out an information-structural analysis of the statistical complexity of general sequential decision-making problems, obtaining a characterization via a graph-theoretic quantity of the DAG representation of the information structure. We prove an upper bound on the sample complexity of learning a general sequential decision-making problem in terms of its information structure by exhibiting an algorithm achieving the upper bound. This recovers known tractability results and gives a novel perspective on reinforcement learning in general sequential decision-making problems, providing a systematic way of identifying new tractable classes of problems.

This paper explores a novel task "Dexterous Grasp as You Say'' (DexGYS), enabling robots to perform dexterous grasping based on human commands expressed in natural language. However, the development of this field is hindered by the lack of datasets with natural human guidance; thus, we propose a language-guided dexterous grasp dataset, named DexGYSNet, offering high-quality dexterous grasp annotations along with flexible and fine-grained human language guidance. Our dataset construction is cost-efficient, with the carefully-design hand-object interaction retargeting strategy, and the LLM-assisted language guidance annotation system. Equipped with this dataset, we introduce the DexGYSGrasp framework for generating dexterous grasps based on human language instructions, with the capability of producing grasps that are intent-aligned, high quality and diversity. To achieve this capability, our framework decomposes the complex learning process into two manageable progressive objectives and introduce two components to realize them. The first component learns the grasp distribution focusing on intention alignment and generation diversity. And the second component refines the grasp quality while maintaining intention consistency. Extensive experiments are conducted on DexGYSNet and real world environments for validation.

Many few-shot segmentation (FSS) methods use cross attention to fuse support foreground (FG) into query features, regardless of the quadratic complexity. A recent advance Mamba can also well capture intra-sequence dependencies, yet the complexity is only linear. Hence, we aim to devise a cross (attention-like) Mamba to capture inter-sequence dependencies for FSS. A simple idea is to scan on support features to selectively compress them into the hidden state, which is then used as the initial hidden state to sequentially scan query features. Nevertheless, it suffers from (1) support forgetting issue: query features will also gradually be compressed when scanning on them, so the support features in hidden state keep reducing, and many query pixels cannot fuse sufficient support features; (2) intra-class gap issue: query FG is essentially more similar to itself rather than to support FG, i.e., query may prefer not to fuse support features but their own ones from the hidden state, yet the success of FSS relies on the effective use of support information. To tackle them, we design a hybrid Mamba network (HMNet), including (1) a support recapped Mamba to periodically recap the support features when scanning query, so the hidden state can always contain rich support information; (2) a query intercepted Mamba to forbid the mutual interactions among query pixels, and encourage them to fuse more support features from the hidden state. Consequently, the support information is better utilized, leading to better performance. Extensive experiments have been conducted on two public benchmarks, showing the superiority of HMNet. The code is available at https://github.com/Sam1224/HMNet.

The advent of large vision-language models (LVLMs) has spurred research into their applications in multi-modal contexts, particularly in video understanding. Traditional VideoQA benchmarks, despite providing quantitative metrics, often fail to encompass the full spectrum of video content and inadequately assess models' temporal comprehension. To address these limitations, we introduce MMBench-Video, a quantitative benchmark designed to rigorously evaluate LVLMs' proficiency in video understanding. MMBench-Video incorporates lengthy videos from YouTube and employs free-form questions, mirroring practical use cases. The benchmark is meticulously crafted to probe the models' temporal reasoning skills, with all questions human-annotated according to a carefully constructed ability taxonomy. We employ GPT-4 for automated assessment, demonstrating superior accuracy and robustness over earlier LLM-based evaluations. Utilizing MMBench-Video, we have conducted comprehensive evaluations that include both proprietary and open-source LVLMs for images and videos. MMBench-Video stands as a valuable resource for the research community, facilitating improved evaluation of LVLMs and catalyzing progress in the field of video understanding.

Multimodal learning falls into the trap of the optimization dilemma due to the modality imbalance phenomenon, leading to unsatisfactory performance in real applications. A core reason for modality imbalance is that the models of each modality converge at different rates. Many attempts naturally focus on adjusting learning procedures adaptively. Essentially, the reason why models converge at different rates is because the difficulty of fitting category labels is inconsistent for each modality during learning. From the perspective of fitting labels, we find that appropriate positive intervention label fitting can correct this difference in learning ability. By exploiting the ability of contrastive learning to intervene in the learning of category label fitting, we propose a novel multimodal learning approach that dynamically integrates unsupervised contrastive learning and supervised multimodal learning to address the modality imbalance problem. We find that a simple yet heuristic integration strategy can significantly alleviate the modality imbalance phenomenon. Moreover, we design a learning-based integration strategy to integrate two losses dynamically, further improving the performance. Experiments on widely used datasets demonstrate the superiority of our method compared with state-of-the-art (SOTA) multimodal learning approaches. The code is available at https://github.com/njustkmg/NeurIPS24-LFM.

The attention mechanism within the transformer architecture enables the model to weigh and combine tokens based on their relevance to the query. While self-attention has enjoyed major success, it notably treats all queries $q$ in the same way by applying the mapping $V^\top\text{softmax}(Kq)$, where $V,K$ are the value and key embeddings respectively. In this work, we argue that this uniform treatment hinders the ability to control contextual sparsity and relevance. As a solution, we introduce the Selective Self-Attention (SSA) layer that augments the softmax nonlinearity with a principled temperature scaling strategy. By controlling temperature, SSA adapts the contextual sparsity of the attention map to the query embedding and its position in the context window. Through theory and experiments, we demonstrate that this alleviates attention dilution, aids the optimization process, and enhances the model's ability to control softmax spikiness of individual queries. We also incorporate temperature scaling for value embeddings and show that it boosts the model's ability to suppress irrelevant/noisy tokens. Notably, SSA is a lightweight method which introduces less than 0.5\% new parameters through a weight-sharing strategy and can be fine-tuned on existing LLMs. Extensive empirical evaluations demonstrate that SSA-equipped models achieve a noticeable and consistent accuracy improvement on language modeling benchmarks.