NeurIPS 2023 论文列表

Explanation methods for machine learning models tend not to provide any formal guarantees and may not reflect the underlying decision-making process. In this work, we analyze stability as a property for reliable feature attribution methods. We prove that relaxed variants of stability are guaranteed if the model is sufficiently Lipschitz with respect to the masking of features. We develop a smoothing method called Multiplicative Smoothing (MuS) to achieve such a model. We show that MuS overcomes the theoretical limitations of standard smoothing techniques and can be integrated with any classifier and feature attribution method. We evaluate MuS on vision and language models with various feature attribution methods, such as LIME and SHAP, and demonstrate that MuS endows feature attributions with non-trivial stability guarantees.

Modern machine learning paradigms, such as deep learning, occur in or close to the interpolation regime, wherein the number of model parameters is much larger than the number of data samples. In this work, we propose a regularity condition within the interpolation regime which endows the stochastic gradient method with the same worst-case iteration complexity as the deterministic gradient method, while using only a single sampled gradient (or a minibatch) in each iteration. In contrast, all existing guarantees require the stochastic gradient method to take small steps, thereby resulting in a much slower linear rate of convergence. Finally, we demonstrate that our condition holds when training sufficiently wide feedforward neural networks with a linear output layer.

Simulation-based inference (SBI) enables amortized Bayesian inference for simulators with implicit likelihoods. But when we are primarily interested in the quality of predictive simulations, or when the model cannot exactly reproduce the observed data (i.e., is misspecified), targeting the Bayesian posterior may be overly restrictive. Generalized Bayesian Inference (GBI) aims to robustify inference for (misspecified) simulator models, replacing the likelihood-function with a cost function that evaluates the goodness of parameters relative to data. However, GBI methods generally require running multiple simulations to estimate the cost function at each parameter value during inference, making the approach computationally infeasible for even moderately complex simulators. Here, we propose amortized cost estimation (ACE) for GBI to address this challenge: We train a neural network to approximate the cost function, which we define as the expected distance between simulations produced by a parameter and observed data. The trained network can then be used with MCMC to infer GBI posteriors for any observation without running additional simulations. We show that, on several benchmark tasks, ACE accurately predicts cost and provides predictive simulations that are closer to synthetic observations than other SBI methods, especially for misspecified simulators. Finally, we apply ACE to infer parameters of the Hodgkin-Huxley model given real intracellular recordings from the Allen Cell Types Database. ACE identifies better data-matching parameters while being an order of magnitude more simulation-efficient than a standard SBI method. In summary, ACE combines the strengths of SBI methods and GBI to perform robust and simulation-amortized inference for scientific simulators.

Labeling training data is a critical and expensive step in producing high accuracy ML models, whether training from scratch or fine-tuning. To make labeling more efficient, two major approaches are programmatic weak supervision (WS) and semi-supervised learning (SSL). More recent works have either explicitly or implicitly used techniques at their intersection, but in various complex and ad hoc ways. In this work, we define a simple, modular design space to study the use of SSL techniques for WS more systematically. Surprisingly, we find that fairly simple methods from our design space match the performance of more complex state-of-the-art methods, averaging a 3 p.p. increase in accuracy/F1-score across 8 standard WS benchmarks. Further, we provide practical guidance on when different components are worth their added complexity and training costs. Contrary to current understanding, we find using SSL is not necessary to obtain the best performance on most WS benchmarks but is more effective when: (1) end models are smaller, and (2) WS provides labels for only a small portion of training examples.

While multi-exit neural networks are regarded as a promising solution for making efficient inference via early exits, combating adversarial attacks remains a challenging problem. In multi-exit networks, due to the high dependency among different submodels, an adversarial example targeting a specific exit not only degrades the performance of the target exit but also reduces the performance of all other exits concurrently. This makes multi-exit networks highly vulnerable to simple adversarial attacks. In this paper, we propose NEO-KD, a knowledge-distillation-based adversarial training strategy that tackles this fundamental challenge based on two key contributions. NEO-KD first resorts to neighbor knowledge distillation to guide the output of the adversarial examples to tend to the ensemble outputs of neighbor exits of clean data. NEO-KD also employs exit-wise orthogonal knowledge distillation for reducing adversarial transferability across different submodels. The result is a significantly improved robustness against adversarial attacks. Experimental results on various datasets/models show that our method achieves the best adversarial accuracy with reduced computation budgets, compared to the baselines relying on existing adversarial training or knowledge distillation techniques for multi-exit networks.

Segmentation of curvilinear structures such as vasculature and road networks is challenging due to relatively weak signals and complex geometry/topology. To facilitate and accelerate large scale annotation, one has to adopt semi-automatic approaches such as proofreading by experts. In this work, we focus on uncertainty estimation for such tasks, so that highly uncertain, and thus error-prone structures can be identified for human annotators to verify. Unlike most existing works, which provide pixel-wise uncertainty maps, we stipulate it is crucial to estimate uncertainty in the units of topological structures, e.g., small pieces of connections and branches. To achieve this, we leverage tools from topological data analysis, specifically discrete Morse theory (DMT), to first capture the structures, and then reason about their uncertainties. To model the uncertainty, we (1) propose a joint prediction model that estimates the uncertainty of a structure while taking the neighboring structures into consideration (inter-structural uncertainty); (2) propose a novel Probabilistic DMT to model the inherent uncertainty within each structure (intra-structural uncertainty) by sampling its representations via a perturb-and-walk scheme. On various 2D and 3D datasets, our method produces better structure-wise uncertainty maps compared to existing works. Code available at: https://github.com/Saumya-Gupta-26/struct-uncertainty

Watermarking the outputs of generative models is a crucial technique for tracing copyright and preventing potential harm from AI-generated content. In this paper, we introduce a novel technique called Tree-Ring Watermarking that robustly fingerprints diffusion model outputs. Unlike existing methods that perform post-hoc modifications to images after sampling, Tree-Ring Watermarking subtly influences the entire sampling process, resulting in a model fingerprint that is invisible to humans. The watermark embeds a pattern into the initial noise vector used for sampling. These patterns are structured in Fourier space so that they are invariant to convolutions, crops, dilations, flips, and rotations. After image generation, the watermark signal is detected by inverting the diffusion process to retrieve the noise vector, which is then checked for the embedded signal. We demonstrate that this technique can be easily applied to arbitrary diffusion models, including text-conditioned Stable Diffusion, as a plug-in with negligible loss in FID. Our watermark is semantically hidden in the image space and is far more robust than watermarking alternatives that are currently deployed.

Neural networks with wide layers have attracted significant attention due to their equivalence to Gaussian processes, enabling perfect fitting of training data while maintaining generalization performance, known as benign overfitting. However, existing results mainly focus on shallow or finite-depth networks, necessitating a comprehensive analysis of wide neural networks with infinite-depth layers, such as neural ordinary differential equations (ODEs) and deep equilibrium models (DEQs). In this paper, we specifically investigate the deep equilibrium model (DEQ), an infinite-depth neural network with shared weight matrices across layers. Our analysis reveals that as the width of DEQ layers approaches infinity, it converges to a Gaussian process, establishing what is known as the Neural Network and Gaussian Process (NNGP) correspondence. Remarkably, this convergence holds even when the limits of depth and width are interchanged, which is not observed in typical infinite-depth Multilayer Perceptron (MLP) networks. Furthermore, we demonstrate that the associated Gaussian vector remains non-degenerate for any pairwise distinct input data, ensuring a strictly positive smallest eigenvalue of the corresponding kernel matrix using the NNGP kernel. These findings serve as fundamental elements for studying the training and generalization of DEQs, laying the groundwork for future research in this area.

Meta-learning has been proven an effective learning paradigm for training machine learning models with good generalization ability. Apart from the common practice of uniformly sampling the meta-training tasks, existing methods working on task scheduling strategies are mainly based on pre-defined sampling protocols or the assumed task-model correlations, and greedily make scheduling decisions, which can lead to sub-optimal performance bottlenecks of the meta-model. In this paper, we propose a novel task scheduling framework under Contextual Bandits settings, named BASS, which directly optimizes the task scheduling strategy based on the status of the meta-model. By balancing the exploitation and exploration in meta-learning task scheduling, BASS can help tackle the challenge of limited knowledge about the task distribution during the early stage of meta-training, while simultaneously exploring potential benefits for forthcoming meta-training iterations through an adaptive exploration strategy. Theoretical analysis and extensive experiments are presented to show the effectiveness of our proposed framework.

We consider the problem of solving stochastic monotone variational inequalities with a separable structure using a stochastic first-order oracle. Building on standard extragradient for variational inequalities we propose a novel algorithm---stochastic \emph{accelerated gradient-extragradient} (AG-EG)---for strongly monotone variational inequalities (VIs). Our approach combines the strengths of extragradient and Nesterov acceleration. By showing that its iterates remain in a bounded domain and applying scheduled restarting, we prove that AG-EG has an optimal convergence rate for strongly monotone VIs. Furthermore, when specializing to the particular case of bilinearly coupled strongly-convex-strongly-concave saddle-point problems, including bilinear games, our algorithm achieves fine-grained convergence rates that match the respective lower bounds, with the stochasticity being characterized by an additive statistical error term that is optimal up to a constant prefactor.

Meta-learning has demonstrated promising results in few-shot classification (FSC) by learning to solve new problems using prior knowledge. Bayesian methods are effective at characterizing uncertainty in FSC, which is crucial in high-risk fields. In this context, the logistic-softmax likelihood is often employed as an alternative to the softmax likelihood in multi-class Gaussian process classification due to its conditional conjugacy property. However, the theoretical property of logistic-softmax is not clear and previous research indicated that the inherent uncertainty of logistic-softmax leads to suboptimal performance. To mitigate these issues, we revisit and redesign the logistic-softmax likelihood, which enables control of the \textit{a priori} confidence level through a temperature parameter. Furthermore, we theoretically and empirically show that softmax can be viewed as a special case of logistic-softmax and logistic-softmax induces a larger family of data distribution than softmax. Utilizing modified logistic-softmax, we integrate the data augmentation technique into the deep kernel based Gaussian process meta-learning framework, and derive an analytical mean-field approximation for task-specific updates. Our approach yields well-calibrated uncertainty estimates and achieves comparable or superior results on standard benchmark datasets. Code is publicly available at \url{https://github.com/keanson/revisit-logistic-softmax}.

Understanding the fundamental principles behind the success of deep neural networks is one of the most important open questions in the current literature. To this end, we study the training problem of deep neural networks and introduce an analytic approach to unveil hidden convexity in the optimization landscape. We consider a deep parallel ReLU network architecture, which also includes standard deep networks and ResNets as its special cases. We then show that pathwise regularized training problems can be represented as an exact convex optimization problem. We further prove that the equivalent convex problem is regularized via a group sparsity inducing norm. Thus, a path regularized parallel ReLU network can be viewed as a parsimonious convex model in high dimensions. More importantly, since the original training problem may not be trainable in polynomial-time, we propose an approximate algorithm with a fully polynomial-time complexity in all data dimensions. Then, we prove strong global optimality guarantees for this algorithm. We also provide experiments corroborating our theory.

The empirical loss, commonly referred to as the average loss, is extensively utilized for training machine learning models. However, in order to address the diverse performance requirements of machine learning models, the use of the rank-based loss is prevalent, replacing the empirical loss in many cases. The rank-based loss comprises a weighted sum of sorted individual losses, encompassing both convex losses like the spectral risk, which includes the empirical risk and conditional value-at-risk, and nonconvex losses such as the human-aligned risk and the sum of the ranked range loss. In this paper, we introduce a unified framework for the optimization of the rank-based loss through the utilization of a proximal alternating direction method of multipliers. We demonstrate the convergence and convergence rate of the proposed algorithm under mild conditions. Experiments conducted on synthetic and real datasets illustrate the effectiveness and efficiency of the proposed algorithm.

Reinforcement learning has shown promising results in learning neural network policies for complicated control tasks. However, the lack of formal guarantees about the behavior of such policies remains an impediment to their deployment. We propose a novel method for learning a composition of neural network policies in stochastic environments, along with a formal certificate which guarantees that a specification over the policy's behavior is satisfied with the desired probability. Unlike prior work on verifiable RL, our approach leverages the compositional nature of logical specifications provided in SpectRL, to learn over graphs of probabilistic reach-avoid specifications. The formal guarantees are provided by learning neural network policies together with reach-avoid supermartingales (RASM) for the graph’s sub-tasks and then composing them into a global policy. We also derive a tighter lower bound compared to previous work on the probability of reach-avoidance implied by a RASM, which is required to find a compositional policy with an acceptable probabilistic threshold for complex tasks with multiple edge policies. We implement a prototype of our approach and evaluate it on a Stochastic Nine Rooms environment.

In this paper, we propose a novel text promptable surgical instrument segmentation approach to overcome challenges associated with diversity and differentiation of surgical instruments in minimally invasive surgeries. We redefine the task as text promptable, thereby enabling a more nuanced comprehension of surgical instruments and adaptability to new instrument types. Inspired by recent advancements in vision-language models, we leverage pretrained image and text encoders as our model backbone and design a text promptable mask decoder consisting of attention- and convolution-based prompting schemes for surgical instrument segmentation prediction. Our model leverages multiple text prompts for each surgical instrument through a new mixture of prompts mechanism, resulting in enhanced segmentation performance. Additionally, we introduce a hard instrument area reinforcement module to improve image feature comprehension and segmentation precision. Extensive experiments on several surgical instrument segmentation datasets demonstrate our model's superior performance and promising generalization capability. To our knowledge, this is the first implementation of a promptable approach to surgical instrument segmentation, offering significant potential for practical application in the field of robotic-assisted surgery. Code is available at https://github.com/franciszzj/TP-SIS.

In this study, we propose a novel deep spatio-temporal point process model, Deep Kernel Mixture Point Processes (DKMPP), that incorporates multimodal covariate information. DKMPP is an enhanced version of Deep Mixture Point Processes (DMPP), which uses a more flexible deep kernel to model complex relationships between events and covariate data, improving the model's expressiveness. To address the intractable training procedure of DKMPP due to the non-integrable deep kernel, we utilize an integration-free method based on score matching, and further improve efficiency by adopting a scalable denoising score matching method. Our experiments demonstrate that DKMPP and its corresponding score-based estimators outperform baseline models, showcasing the advantages of incorporating covariate information, utilizing a deep kernel, and employing score-based estimators.

High-definition (HD) vectorized map is essential for autonomous driving, providing detailed and precise environmental information for advanced perception and planning. However, current map vectorization methods often exhibit deviations, and the existing evaluation metric for map vectorization lacks sufficient sensitivity to detect these deviations. To address these limitations, we propose integrating the philosophy of rasterization into map vectorization. Specifically, we introduce a new rasterization-based evaluation metric, which has superior sensitivity and is better suited to real-world autonomous driving scenarios. Furthermore, we propose MapVR (Map Vectorization via Rasterization), a novel framework that applies differentiable rasterization to vectorized outputs and then performs precise and geometry-aware supervision on rasterized HD maps. Notably, MapVR designs tailored rasterization strategies for various geometric shapes, enabling effective adaptation to a wide range of map elements. Experiments show that incorporating rasterization into map vectorization greatly enhances performance with no extra computational cost during inference, leading to more accurate map perception and ultimately promoting safer autonomous driving. Codes are available at https://github.com/ZhangGongjie/MapVR. A standalone map vectorization evaluation toolkit is available at https://github.com/jiahaoLjh/MapVectorizationEvalToolkit.

Video domain generalization aims to learn generalizable video classification models for unseen target domains by training in a source domain. A critical challenge of video domain generalization is to defend against the heavy reliance on domain-specific cues extracted from the source domain when recognizing target videos. To this end, we propose to perceive diverse spatial-temporal cues in videos, aiming to discover potential domain-invariant cues in addition to domain-specific cues. We contribute a novel model named Spatial-Temporal Diversification Network (STDN), which improves the diversity from both space and time dimensions of video data. First, our STDN proposes to discover various types of spatial cues within individual frames by spatial grouping. Then, our STDN proposes to explicitly model spatial-temporal dependencies between video contents at multiple space-time scales by spatial-temporal relation modeling. Extensive experiments on three benchmarks of different types demonstrate the effectiveness and versatility of our approach.

Molecular Representation Learning (MRL) has emerged as a powerful tool for drug and materials discovery in a variety of tasks such as virtual screening and inverse design. While there has been a surge of interest in advancing model-centric techniques, the influence of both data quantity and quality on molecular representations is not yet clearly understood within this field. In this paper, we delve into the neural scaling behaviors of MRL from a data-centric viewpoint, examining four key dimensions: (1) data modalities, (2) dataset splitting, (3) the role of pre-training, and (4) model capacity. Our empirical studies confirm a consistent power-law relationship between data volume and MRL performance across these dimensions. Additionally, through detailed analysis, we identify potential avenues for improving learning efficiency. To challenge these scaling laws, we adapt seven popular data pruning strategies to molecular data and benchmark their performance. Our findings underline the importance of data-centric MRL and highlight possible directions for future research.