NeurIPS 2024 Papers

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.

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.

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.

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.

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.

We introduce Condition-Aware Self-Supervised Learning Representation (CA-SSLR), a generalist conditioning model broadly applicable to various speech-processing tasks. Compared to standard fine-tuning methods that optimize for downstream models, CA-SSLR integrates language and speaker embeddings from earlier layers, making the SSL model aware of the current language and speaker context. This approach reduces the reliance on the input audio features while preserving the integrity of the base SSLR. CA-SSLR improves the model’s capabilities and demonstrates its generality on unseen tasks with minimal task-specific tuning. Our method employs linear modulation to dynamically adjust internal representations, enabling fine-grained adaptability without significantly altering the original model behavior. Experiments show that CA-SSLR reduces the number of trainable parameters, mitigates overfitting, and excels in under-resourced and unseen tasks. Specifically, CA-SSLR achieves a 10\% relative reduction in LID errors, a 37\% improvement in ASR CER on the ML-SUPERB benchmark, and a 27\% decrease in SV EER on VoxCeleb-1, demonstrating its effectiveness.

Causal effect identification and estimation are two crucial tasks in causal inference. Although causal effect identification has been theoretically resolved, many existing estimators only address a subset of scenarios, known as the sequential back-door adjustment (SBD) (Pearl and Robins, 1995) or g-formula (Robins, 1986). Recent efforts for developing general-purpose estimators with broader coverage, incorporating the front-door adjustment (FD) (Pearl, 2000) and more, lack scalability due to the high computational cost of summing over high-dimensional variables. In this paper, we introduce a novel approach that achieves broad coverage of causal estimands beyond the SBD, incorporating various sum-product functionals like the FD, while maintaining scalability -- estimated in polynomial time relative to the number of variables and samples. Specifically, we present the class of UCA for which a scalable and doubly robust estimator is developed. In particular, we illustrate the expressiveness of UCA for a wide spectrum of causal estimands (e.g., SBD, FD, and more) in causal inference. We then develop an estimator that exhibits computational efficiency and doubly robustness. The scalability and robustness of the proposed framework are verified through simulations.

A major challenge of the long measurement times in magnetic resonance imaging (MRI), an important medical imaging technology, is that patients may move during data acquisition. This leads to severe motion artifacts in the reconstructed images and volumes. In this paper, we propose MotionTTT a deep learning-based test-time-training (TTT) method for accurate motion estimation. The key idea is that a neural network trained for motion-free reconstruction has a small loss if there is no motion, thus optimizing over motion parameters passed through the reconstruction network enables accurate estimation of motion. The estimated motion parameters enable to correct for the motion and to reconstruct accurate motion-corrected images. Our method uses 2D reconstruction networks to estimate rigid motion in 3D, and constitutes the first deep learning based method for 3D rigid motion estimation towards 3D-motion-corrected MRI. We show that our method can provably reconstruct motion parameters for a simple signal and neural network model. We demonstrate the effectiveness of our method for both retrospectively simulated motion and prospectively collected real motion-corrupted data. Code is available at \url{https://github.com/MLI-lab/MRI_MotionTTT}.

Disaggregated evaluation—estimation of performance of a machine learning model on different subpopulations—is a core task when assessing performance and group-fairness of AI systems. A key challenge is that evaluation data is scarce, and subpopulations arising from intersections of attributes (e.g., race, sex, age) are often tiny. Today, it is common for multiple clients to procure the same AI model from a model developer, and the task of disaggregated evaluation is faced by each customer individually. This gives rise to what we call the *multi-task disaggregated evaluation problem*, wherein multiple clients seek to conduct a disaggregated evaluation of a given model in their own data setting (task). In this work we develop a disaggregated evaluation method called **SureMap** that has high estimation accuracy for both multi-task *and* single-task disaggregated evaluations of blackbox models. SureMap's efficiency gains come from (1) transforming the problem into structured simultaneous Gaussian mean estimation and (2) incorporating external data, e.g., from the AI system creator or from their other clients. Our method combines *maximum a posteriori* (MAP) estimation using a well-chosen prior together with cross-validation-free tuning via Stein's unbiased risk estimate (SURE). We evaluate SureMap on disaggregated evaluation tasks in multiple domains, observing significant accuracy improvements over several strong competitors.

As the development and application of Large Language Models (LLMs) continue to advance rapidly, enhancing their trustworthiness and aligning them with human preferences has become a critical area of research. Traditional methods rely heavily on extensive data for Reinforcement Learning from Human Feedback (RLHF), but representation engineering offers a new, training-free approach. This technique leverages semantic features to control the representation of LLM's intermediate hidden states, enabling the model to meet specific requirements such as increased honesty or heightened safety awareness. However, a significant challenge arises when attempting to fulfill multiple requirements simultaneously. It proves difficult to encode various semantic contents, like honesty and safety, into a singular semantic feature, restricting its practicality. In this work, we address this challenge through Sparse Activation Control. By delving into the intrinsic mechanisms of LLMs, we manage to identify and pinpoint modules that are closely related to specific tasks within the model, i.e. attention heads. These heads display sparse characteristics that allow for near-independent control over different tasks. Our experiments, conducted on the open-source Llama series models, have yielded encouraging results. The models were able to align with human preferences on issues of safety, factualness, and bias concurrently.

Message Passing Graph Neural Networks (MPGNNs) have emerged as the preferred method for modeling complex interactions across diverse graph entities. While the theory of such models is well understood, their aggregation module has not received sufficient attention. Sum-based aggregators have solid theoretical foundations regarding their separation capabilities. However, practitioners often prefer using more complex aggregations and mixtures of diverse aggregations. In this work, we unveil a possible explanation for this gap. We claim that sum-based aggregators fail to "mix" features belonging to distinct neighbors, preventing them from succeeding at downstream tasks. To this end, we introduce Sequential Signal Mixing Aggregation (SSMA), a novel plug-and-play aggregation for MPGNNs. SSMA treats the neighbor features as 2D discrete signals and sequentially convolves them, inherently enhancing the ability to mix features attributed to distinct neighbors. By performing extensive experiments, we show that when combining SSMA with well-established MPGNN architectures, we achieve substantial performance gains across various benchmarks, achieving new state-of-the-art results in many settings. We published our code at https://almogdavid.github.io/SSMA/.

Large-scale vision-language models like CLIP have demonstrated impressive open-vocabulary capabilities for image-level tasks, excelling in recognizing what objects are present. However, they struggle with pixel-level recognition tasks like semantic segmentation, which require understanding where the objects are located. In this work, we propose a novel method, PixelCLIP, to adapt the CLIP image encoder for pixel-level understanding by guiding the model on where, which is achieved using unlabeled images and masks generated from vision foundation models such as SAM and DINO. To address the challenges of leveraging masks without semantic labels, we devise an online clustering algorithm using learnable class names to acquire general semantic concepts. PixelCLIP shows significant performance improvements over CLIP and competitive results compared to caption-supervised methods in open-vocabulary semantic segmentation.