NeurIPS 2024 论文列表

Graph diffusion, which iteratively propagates real-valued substances among the graph, is used in numerous graph/network-involved applications. However, releasing diffusion vectors may reveal sensitive linking information in the data such as transaction information in financial network data. However, protecting the privacy of graph data is challenging due to its interconnected nature. This work proposes a novel graph diffusion framework with edge-level different privacy guarantees by using noisy diffusion iterates. The algorithm injects Laplace noise per diffusion iteration and adopts a degree-based thresholding function to mitigate the high sensitivity induced by low-degree nodes. Our privacy loss analysis is based on Privacy Amplification by Iteration (PABI), which to our best knowledge, is the first effort that analyzes PABI with Laplace noise and provides relevant applications. We also introduce a novel $\infty$-Wasserstein distance tracking method, which tightens the analysis of privacy leakage and makes PABI more applicable in practice. We evaluate this framework by applying it to Personalized Pagerank computation for ranking tasks. Experiments on real-world network data demonstrate the superiority of our method under stringent privacy conditions.

In offline reinforcement learning (RL), addressing the out-of-distribution (OOD) action issue has been a focus, but we argue that there exists an OOD state issue that also impairs performance yet has been underexplored. Such an issue describes the scenario when the agent encounters states out of the offline dataset during the test phase, leading to uncontrolled behavior and performance degradation. To this end, we propose SCAS, a simple yet effective approach that unifies OOD state correction and OOD action suppression in offline RL. Technically, SCAS achieves value-aware OOD state correction, capable of correcting the agent from OOD states to high-value in-distribution states. Theoretical and empirical results show that SCAS also exhibits the effect of suppressing OOD actions. On standard offline RL benchmarks, SCAS achieves excellent performance without additional hyperparameter tuning. Moreover, benefiting from its OOD state correction feature, SCAS demonstrates enhanced robustness against environmental perturbations.

Continuous normalizing flows (CNFs) learn the probability path between a reference distribution and a target distribution by modeling the vector field generating said path using neural networks. Recently, Lipman et al. (2022) introduced a simple and inexpensive method for training CNFs in generative modeling, termed flow matching (FM). In this paper, we repurpose this method for probabilistic inference by incorporating Markovian sampling methods in evaluating the FM objective, and using the learned CNF to improve Monte Carlo sampling. Specifically, we propose an adaptive Markov chain Monte Carlo (MCMC) algorithm, which combines a local Markov transition kernel with a non-local, flow-informed transition kernel, defined using a CNF. This CNF is adapted on-the-fly using samples from the Markov chain, which are used to specify the probability path for the FM objective. Our method also includes an adaptive tempering mechanism that allows the discovery of multiple modes in the target distribution. Under mild assumptions, we establish convergence of our method to a local optimum of the FM objective. We then benchmark our approach on several synthetic and real-world examples, achieving similar performance to other state-of-the-art methods but often at a significantly lower computational cost.

In developing general-purpose agents, significant focus has been placed on integrating large language models (LLMs) with various tools. This poses a challenge to the tool-use capabilities of LLMs. However, there are evident gaps between existing tool evaluations and real-world scenarios. Current evaluations often use AI-generated queries, single-step tasks, dummy tools, and text-only inputs, which fail to reveal the agents' real-world problem-solving abilities effectively. To address this, we propose GTA, a benchmark for **G**eneral **T**ool **A**gents, featuring three main aspects: (i) *Real user queries*: human-written queries with simple real-world objectives but implicit tool-use, requiring the LLM to reason the suitable tools and plan the solution steps. (ii) *Real deployed tools*: an evaluation platform equipped with tools across perception, operation, logic, and creativity categories to evaluate the agents' actual task execution performance. (iii) *Real multimodal inputs*: authentic image files, such as spatial scenes, web page screenshots, tables, code snippets, and printed/handwritten materials, used as the query contexts to align with real-world scenarios closely. We designed 229 real-world tasks and executable tool chains to evaluate mainstream LLMs. Our findings show that real-world user queries are challenging for existing LLMs, with GPT-4 completing less than 50\% of the tasks and most LLMs achieving below 25\%. This evaluation reveals the bottlenecks in the tool-use capabilities of current LLMs in real-world scenarios, which is beneficial for the advancement of general-purpose tool agents. Dataset and code are available at https://github.com/open-compass/GTA.

The widespread use of black box prediction methods has sparked an increasing interest in algorithm/model-agnostic approaches for quantifying goodness-of-fit, with direct ties to specification testing, model selection and variable importance assessment. A commonly used framework involves defining a predictiveness criterion, applying a cross-fitting procedure to estimate the predictiveness, and utilizing the difference in estimated predictiveness between two models as the test statistic. However, even after standardization, the test statistic typically fails to converge to a non-degenerate distribution under the null hypothesis of equal goodness, leading to what is known as the degeneracy issue. To addresses this degeneracy issue, we present a simple yet effective device, Zipper. It draws inspiration from the strategy of additional splitting of testing data, but encourages an overlap between two testing data splits in predictiveness evaluation. Zipper binds together the two overlapping splits using a slider parameter that controls the proportion of overlap. Our proposed test statistic follows an asymptotically normal distribution under the null hypothesis for any fixed slider value, guaranteeing valid size control while enhancing power by effective data reuse. Finite-sample experiments demonstrate that our procedure, with a simple choice of the slider, works well across a wide range of settings.

Offline optimization has recently emerged as an increasingly popular approach to mitigate the prohibitively expensive cost of online experimentation. The key idea is to learn a surrogate of the black-box function that underlines the target experiment using a static (offline) dataset of its previous input-output queries. Such an approach is, however, fraught with an out-of-distribution issue where the learned surrogate becomes inaccurate outside the offline data regimes. To mitigate this, existing offline optimizers have proposed numerous conditioning techniques to prevent the learned surrogate from being too erratic. Nonetheless, such conditioning strategies are often specific to particular surrogate or search models, which might not generalize to a different model choice. This motivates us to develop a model-agnostic approach instead, which incorporates a notion of model sharpness into the training loss of the surrogate as a regularizer. Our approach is supported by a new theoretical analysis demonstrating that reducing surrogate sharpness on the offline dataset provably reduces its generalized sharpness on unseen data. Our analysis extends existing theories from bounding generalized prediction loss (on unseen data) with loss sharpness to bounding the worst-case generalized surrogate sharpness with its empirical estimate on training data, providing a new perspective on sharpness regularization. Our extensive experimentation on a diverse range of optimization tasks also shows that reducing surrogate sharpness often leads to significant improvement, marking (up to) a noticeable 9.6% performance boost. Our code is publicly available at https://github.com/cuong-dm/IGNITE.

While synthetic data hold great promise for privacy protection, their statistical analysis poses significant challenges that necessitate innovative solutions. The use of deep generative models (DGMs) for synthetic data generation is known to induce considerable bias and imprecision into synthetic data analyses, compromising their inferential utility as opposed to original data analyses. This bias and uncertainty can be substantial enough to impede statistical convergence rates, even in seemingly straightforward analyses like mean calculation. The standard errors of such estimators then exhibit slower shrinkage with sample size than the typical 1 over root-$n$ rate. This complicates fundamental calculations like p-values and confidence intervals, with no straightforward remedy currently available. In response to these challenges, we propose a new strategy that targets synthetic data created by DGMs for specific data analyses. Drawing insights from debiased and targeted machine learning, our approach accounts for biases, enhances convergence rates, and facilitates the calculation of estimators with easily approximated large sample variances. We exemplify our proposal through a simulation study on toy data and two case studies on real-world data, highlighting the importance of tailoring DGMs for targeted data analysis. This debiasing strategy contributes to advancing the reliability and applicability of synthetic data in statistical inference.

While significant progress has been made on Physics-Informed Neural Networks (PINNs), a comprehensive comparison of these methods across a wide range of Partial Differential Equations (PDEs) is still lacking. This study introduces PINNacle, a benchmarking tool designed to fill this gap. PINNacle provides a diverse dataset, comprising over 20 distinct PDEs from various domains, including heat conduction, fluid dynamics, biology, and electromagnetics. These PDEs encapsulate key challenges inherent to real-world problems, such as complex geometry, multi-scale phenomena, nonlinearity, and high dimensionality. PINNacle also offers a user-friendly toolbox, incorporating about 10 state-of-the-art PINN methods for systematic evaluation and comparison. We have conducted extensive experiments with these methods, offering insights into their strengths and weaknesses. In addition to providing a standardized means of assessing performance, PINNacle also offers an in-depth analysis to guide future research, particularly in areas such as domain decomposition methods and loss reweighting for handling multi-scale problems and complex geometry. To the best of our knowledge, it is the largest benchmark with a diverse and comprehensive evaluation that will undoubtedly foster further research in PINNs.

Transcriptome foundation models (TFMs) hold great promises of deciphering the transcriptomic language that dictate diverse cell functions by self-supervised learning on large-scale single-cell gene expression data, and ultimately unraveling the complex mechanisms of human diseases. However, current TFMs treat cells as independent samples and ignore the taxonomic relationships between cell types, which are available in cell ontology graphs. We argue that effectively leveraging this ontology information during the TFM pre-training can improve learning biologically meaningful gene co-expression patterns while preserving TFM as a general purpose foundation model for downstream zero-shot and fine-tuning tasks. To this end, we present **s**ingle **c**ell, **Cell**-**o**ntology guided TFM (scCello). We introduce cell-type coherence loss and ontology alignment loss, which are minimized along with the masked gene expression prediction loss during the pre-training. The novel loss component guide scCello to learn the cell-type-specific representation and the structural relation between cell types from the cell ontology graph, respectively. We pre-trained scCello on 22 million cells from CellxGene database leveraging their cell-type labels mapped to the cell ontology graph from Open Biological and Biomedical Ontology Foundry. Our TFM demonstrates competitive generalization and transferability performance over the existing TFMs on biologically important tasks including identifying novel cell types of unseen cells, prediction of cell-type-specific marker genes, and cancer drug responses. Source code and model weights are available at https://github.com/DeepGraphLearning/scCello.

Despite the advancements in learning governing differential equations from observations of dynamical systems, data-driven methods are often unaware of fundamental physical laws, such as frame invariance. As a result, these algorithms may search an unnecessarily large space and discover less accurate or overly complex equations. In this paper, we propose to leverage symmetry in automated equation discovery to compress the equation search space and improve the accuracy and simplicity of the learned equations. Specifically, we derive equivariance constraints from the time-independent symmetries of ODEs. Depending on the types of symmetries, we develop a pipeline for incorporating symmetry constraints into various equation discovery algorithms, including sparse regression and genetic programming. In experiments across diverse dynamical systems, our approach demonstrates better robustness against noise and recovers governing equations with significantly higher probability than baselines without symmetry.

Synthetic Aperture Radar (SAR) object detection has gained significant attention recently due to its irreplaceable all-weather imaging capabilities. However, this research field suffers from both limited public datasets (mostly comprising <2K images with only mono-category objects) and inaccessible source code. To tackle these challenges, we establish a new benchmark dataset and an open-source method for large-scale SAR object detection. Our dataset, SARDet-100K, is a result of intense surveying, collecting, and standardizing 10 existing SAR detection datasets, providing a large-scale and diverse dataset for research purposes. To the best of our knowledge, SARDet-100K is the first COCO-level large-scale multi-class SAR object detection dataset ever created. With this high-quality dataset, we conducted comprehensive experiments and uncovered a crucial challenge in SAR object detection: the substantial disparities between the pretraining on RGB datasets and finetuning on SAR datasets in terms of both data domain and model structure. To bridge these gaps, we propose a novel Multi-Stage with Filter Augmentation (MSFA) pretraining framework that tackles the problems from the perspective of data input, domain transition, and model migration. The proposed MSFA method significantly enhances the performance of SAR object detection models while demonstrating exceptional generalizability and flexibility across diverse models. This work aims to pave the way for further advancements in SAR object detection. The dataset and code is available at \url{https://github.com/zcablii/SARDet_100K}.

Deep learning on tabular data, and particularly tabular representation learning, has recently gained growing interest. However, representation learning for relational databases with multiple tables is still an underexplored area, which may be attributed to the lack of openly available resources. To support the development of foundation models for tabular data and relational databases, we introduce WikiDBs, a novel open-source corpus of 100,000 relational databases. Each database consists of multiple tables connected by foreign keys. The corpus is based on Wikidata and aims to follow certain characteristics of real-world databases. In this paper, we describe the dataset and our method for creating it. By making our code publicly available, we enable others to create tailored versions of the dataset, for example, by creating databases in different languages. Finally, we conduct a set of initial experiments to showcase how WikiDBs can be used to train for data engineering tasks, such as missing value imputation and column type annotation.

Given a source and a target probability measure, the Monge problem studies efficient ways to map the former onto the latter. This efficiency is quantified by defining a *cost* function between source and target data. Such a cost is often set by default in the machine learning literature to the squared-Euclidean distance, $\ell^2\_2(\mathbf{x},\mathbf{y}):=\tfrac12\|\mathbf{x}-\mathbf{y}\|\_2^2$. The benefits of using *elastic* costs, defined using a regularizer $\tau$ as $c(\mathbf{x},\mathbf{y}):=\ell^2_2(\mathbf{x},\mathbf{y})+\tau(\mathbf{x}-\mathbf{y})$, was recently highlighted in (Cuturi et al. 2023). Such costs shape the *displacements* of Monge maps $T$, namely the difference between a source point and its image $T(\mathbf{x})-\mathbf{x}$, by giving them a structure that matches that of the proximal operator of $\tau$. In this work, we make two important contributions to the study of elastic costs:*(i)* For any elastic cost, we propose a numerical method to compute Monge maps that are provably optimal. This provides a much-needed routine to create synthetic problems where the ground-truth OT map is known, by analogy to the Brenier theorem, which states that the gradient of any convex potential is always a valid Monge map for the $\ell_2^2$ cost; *(ii)* We propose a loss to *learn* the parameter $\theta$ of a parameterized regularizer $\tau_\theta$, and apply it in the case where $\tau_{A}({\bf z}):=\|A^\perp {\bf z}\|^2_2$. This regularizer promotes displacements that lie on a low-dimensional subspace of $\mathbb{R}^d$, spanned by the $p$ rows of $A\in\mathbb{R}^{p\times d}$. We illustrate the soundness of our procedure on synthetic data, generated using our first contribution, in which we show near-perfect recovery of $A$'s subspace using only samples. We demonstrate the applicability of this method by showing predictive improvements on single-cell data tasks.

Learning world models offers a promising avenue for goal-conditioned reinforcement learning with sparse rewards. By allowing agents to plan actions or exploratory goals without direct interaction with the environment, world models enhance exploration efficiency. The quality of a world model hinges on the richness of data stored in the agent's replay buffer, with expectations of reasonable generalization across the state space surrounding recorded trajectories. However, challenges arise in generalizing learned world models to state transitions backward along recorded trajectories or between states across different trajectories, hindering their ability to accurately model real-world dynamics. To address these challenges, we introduce a novel goal-directed exploration algorithm, MUN (short for "World Models for Unconstrained Goal Navigation"). This algorithm is capable of modeling state transitions between arbitrary subgoal states in the replay buffer, thereby facilitating the learning of policies to navigate between any "key" states. Experimental results demonstrate that MUN strengthens the reliability of world models and significantly improves the policy's capacity to generalize across new goal settings.

The sim-to-real gap, which represents the disparity between training and testing environments, poses a significant challenge in reinforcement learning (RL). A promising approach to addressing this challenge is distributionally robust RL, often framed as a robust Markov decision process (RMDP). In this framework, the objective is to find a robust policy that achieves good performance under the worst-case scenario among all environments within a pre-specified uncertainty set centered around the training environment. Unlike previous work, which relies on a generative model or a pre-collected offline dataset enjoying good coverage of the deployment environment, we tackle robust RL via interactive data collection, where the learner interacts with the training environment only and refines the policy through trial and error. In this robust RL paradigm, two main challenges emerge: managing distributional robustness while striking a balance between exploration and exploitation during data collection. Initially, we establish that sample-efficient learning without additional assumptions is unattainable owing to the curse of support shift; i.e., the potential disjointedness of the distributional supports between the training and testing environments. To circumvent such a hardness result, we introduce the vanishing minimal value assumption to RMDPs with a total-variation (TV) distance robust set, postulating that the minimal value of the optimal robust value function is zero. We prove that such an assumption effectively eliminates the support shift issue for RMDPs with a TV distance robust set, and present an algorithm with a provable sample complexity guarantee. Our work makes the initial step to uncovering the inherent difficulty of robust RL via interactive data collection and sufficient conditions for designing a sample-efficient algorithm accompanied by sharp sample complexity analysis.

Multi-Modal Large Language Models (MLLMs) have demonstrated impressive performance in various VQA tasks. However, they often lack interpretability and struggle with complex visual inputs, especially when the resolution of the input image is high or when the interested region that could provide key information for answering the question is small. To address these challenges, we collect and introduce the large-scale Visual CoT dataset comprising 438k question-answer pairs, annotated with intermediate bounding boxes highlighting key regions essential for answering the questions. Additionally, about 98k pairs of them are annotated with detailed reasoning steps. Importantly, we propose a multi-turn processing pipeline that dynamically focuses on visual inputs and provides interpretable thoughts. We also introduce the related benchmark to evaluate the MLLMs in scenarios requiring specific local region identification. Extensive experiments demonstrate the effectiveness of our framework and shed light on better inference strategies. The Visual CoT dataset, benchmark, and pre-trained models are available on this [website](https://hao-shao.com/projects/viscot.html) to support further research in this area.

As society increasingly relies on AI-based tools for decision-making in socially sensitive domains, investigating fairness and equity of such automated systems has become a critical field of inquiry. Most of the literature in fair machine learning focuses on defining and achieving fairness criteria in the context of prediction, while not explicitly focusing on how these predictions may be used later on in the pipeline. For instance, if commonly used criteria, such as independence or sufficiency, are satisfied for a prediction score $S$ used for binary classification, they need not be satisfied after an application of a simple thresholding operation on $S$ (as commonly used in practice). In this paper, we take an important step to address this issue in numerous statistical and causal notions of fairness. We introduce the notion of a margin complement, which measures how much a prediction score $S$ changes due to a thresholding operation. We then demonstrate that the marginal difference in the optimal 0/1 predictor $\widehat Y$ between groups, written $P(\hat y \mid x_1) - P(\hat y \mid x_0)$, can be causally decomposed into the influences of $X$ on the $L_2$-optimal prediction score $S$ and the influences of $X$ on the margin complement $M$, along different causal pathways (direct, indirect, spurious). We then show that under suitable causal assumptions, the influences of $X$ on the prediction score $S$ are equal to the influences of $X$ on the true outcome $Y$. This yields a new decomposition of the disparity in the predictor $\widehat Y$ that allows us to disentangle causal differences inherited from the true outcome $Y$ that exists in the real world vs. those coming from the optimization procedure itself. This observation highlights the need for more regulatory oversight due to the potential for bias amplification, and to address this issue we introduce new notions of weak and strong business necessity, together with an algorithm for assessing whether these notions are satisfied. We apply our method to three real-world datasets and derive new insights on bias amplification in prediction and decision-making.

Implicit neural representation gains popularity in modeling the continuous 3D surface for 3D representation and reconstruction. In this work, we are motivated by the fact that the local 3D patches repeatedly appear on 3D shapes/surfaces if the factor of poses is removed. Based on this observation, we propose the 3D patch-level equivariant implicit function (PEIF) based on the 3D patch-level pose-invariant representation, allowing us to reconstruct 3D surfaces by estimating equivariant displacement vector fields for query points. Specifically, our model is based on the pose-normalized query/patch pairs and enhanced by the proposed intrinsic patch geometry representation, modeling the intrinsic 3D patch geometry feature by learnable multi-head memory banks. Extensive experiments show that our model achieves state-of-the-art performance on multiple surface reconstruction datasets, and also exhibits better generalization to crossdataset shapes and robustness to arbitrary rotations. Our code will be available at https://github.com/mathXin112/PEIF.git.

Prior works on physical adversarial camouflage against vehicle detectors mainly focus on the effectiveness and robustness of the attack. The current most successful methods optimize 3D vehicle texture at a pixel level. However, this results in conspicuous and attention-grabbing patterns in the generated camouflage, which humans can easily identify. To address this issue, we propose a Customizable and Natural Camouflage Attack (CNCA) method by leveraging an off-the-shelf pre-trained diffusion model. By sampling the optimal texture image from the diffusion model with a user-specific text prompt, our method can generate natural and customizable adversarial camouflage while maintaining high attack performance. With extensive experiments on the digital and physical worlds and user studies, the results demonstrate that our proposed method can generate significantly more natural-looking camouflage than the state-of-the-art baselines while achieving competitive attack performance.