NeurIPS 2023 Papers

The analogy between Gaussian processes (GPs) and deep artificial neural networks (ANNs) has received a lot of interest, and has shown promise to unbox the blackbox of deep ANNs. Existing theoretical works put strict assumptions on the ANN (e.g. requiring all intermediate layers to be wide, or using specific activation functions). Accommodating those theoretical assumptions is hard in recent deep architectures, and those theoretical conditions need refinement as new deep architectures emerge. In this paper we derive an evidence lower-bound that encourages the GP's posterior to match the ANN's output without any requirement on the ANN. Using our method we find out that on 5 datasets, only a subset of those theoretical assumptions are sufficient. Indeed, in our experiments we used a normal ResNet-18 or feed-forward backbone with a single wide layer in the end. One limitation of training GPs is the lack of scalability with respect to the number of inducing points. We use novel computational techniques that allow us to train GPs with hundreds of thousands of inducing points and with GPU acceleration. As shown in our experiments, doing so has been essential to get a close match between the GPs and the ANNs on 5 datasets. We implement our method as a publicly available tool called GPEX: https://github.com/amirakbarnejad/gpex. On 5 datasets (4 image datasets, and 1 biological dataset) and ANNs with 2 types of functionality (classifier or attention-mechanism) we were able to find GPs whose outputs closely match those of the corresponding ANNs. After matching the GPs to the ANNs, we used the GPs' kernel functions to explain the ANNs' decisions. We provide more than 200 explanations (around 30 in the paper and the rest in the supplementary) which are highly interpretable by humans and show the ability of the obtained GPs to unbox the ANNs' decisions.

Neural SDEs are continuous-time generative models for sequential data. State-of-the-art performance for irregular time series generation has been previously obtained by training these models adversarially as GANs. However, as typical for GAN architectures, training is notoriously unstable, often suffers from mode collapse, and requires specialised techniques such as weight clipping and gradient penalty to mitigate these issues. In this paper, we introduce a novel class of scoring rules on pathspace based on signature kernels and use them as objective for training Neural SDEs non-adversarially. By showing strict properness of such kernel scores and consistency of the corresponding estimators, we provide existence and uniqueness guarantees for the minimiser. With this formulation, evaluating the generator-discriminator pair amounts to solving a system of linear path-dependent PDEs which allows for memory-efficient adjoint-based backpropagation. Moreover, because the proposed kernel scores are well-defined for paths with values in infinite dimensional spaces of functions, our framework can be easily extended to generate spatiotemporal data. Our procedure significantly outperforms alternative ways of training Neural SDEs on a variety of tasks including the simulation of rough volatility models, the conditional probabilistic forecasts of real-world forex pairs where the conditioning variable is an observed past trajectory, and the mesh-free generation of limit order book dynamics.

Images contain rich relational knowledge that can help machines understand the world. Existing methods on visual knowledge extraction often rely on the pre-defined format (e.g., sub-verb-obj tuples) or vocabulary (e.g., relation types), restricting the expressiveness of the extracted knowledge. In this work, we take a first exploration to a new paradigm of open visual knowledge extraction. To achieve this, we present OpenVik which consists of an open relational region detector to detect regions potentially containing relational knowledge and a visual knowledge generator that generates format-free knowledge by prompting the large multimodality model with the detected region of interest. We also explore two data enhancement techniques for diversifying the generated format-free visual knowledge. Extensive knowledge quality evaluations highlight the correctness and uniqueness of the extracted open visual knowledge by OpenVik. Moreover, integrating our extracted knowledge across various visual reasoning applications shows consistent improvements, indicating the real-world applicability of OpenVik.

We propose a conceptually simple and lightweight framework for improving the robustness of vision models through the combination of knowledge distillation and data augmentation. We address the conjecture that larger models do not make for better teachers by showing strong gains in out-of-distribution robustness when distilling from pretrained foundation models. Following this finding, we propose Discrete Adversarial Distillation (DAD), which leverages a robust teacher to generate adversarial examples and a VQGAN to discretize them, creating more informative samples than standard data augmentation techniques. We provide a theoretical framework for the use of a robust teacher in the knowledge distillation with data augmentation setting and demonstrate strong gains in out-of-distribution robustness and clean accuracy across different student architectures. Notably, our method adds minor computational overhead compared to similar techniques and can be easily combined with other data augmentations for further improvements.

Diffusion models are powerful, but they require a lot of time and data to train. We propose Patch Diffusion, a generic patch-wise training framework, to significantly reduce the training time costs while improving data efficiency, which thus helps democratize diffusion model training to broader users. At the core of our innovations is a new conditional score function at the patch level, where the patch location in the original image is included as additional coordinate channels, while the patch size is randomized and diversified throughout training to encode the cross-region dependency at multiple scales. Sampling with our method is as easy as in the original diffusion model. Through Patch Diffusion, we could achieve $\mathbf{\ge 2\times}$ faster training, while maintaining comparable or better generation quality. Patch Diffusion meanwhile improves the performance of diffusion models trained on relatively small datasets, $e.g.$, as few as 5,000 images to train from scratch. We achieve outstanding FID scores in line with state-of-the-art benchmarks: 1.77 on CelebA-64$\times$64, 1.93 on AFHQv2-Wild-64$\times$64, and 2.72 on ImageNet-256$\times$256. We share our code and pre-trained models at https://github.com/Zhendong-Wang/Patch-Diffusion.

In this paper we fully describe the trajectory of gradient flow over $2$-layer diagonal linear networks for the regression setting in the limit of vanishing initialisation. We show that the limiting flow successively jumps from a saddle of the training loss to another until reaching the minimum $\ell_1$-norm solution. We explicitly characterise the visited saddles as well as the jump times through a recursive algorithm reminiscent of the LARS algorithm used for computing the Lasso path. Starting from the zero vector, coordinates are successively activated until the minimum $\ell_1$-norm solution is recovered, revealing an incremental learning. Our proof leverages a convenient arc-length time-reparametrisation which enables to keep track of the transitions between the jumps. Our analysis requires negligible assumptions on the data, applies to both under and overparametrised settings and covers complex cases where there is no monotonicity of the number of active coordinates. We provide numerical experiments to support our findings.

Compositional generalization, the ability of an agent to generalize to unseen combinations of latent factors, is easy for humans but hard for deep neural networks. A line of research in cognitive science has hypothesized a process, "iterated learning," to help explain how human language developed this ability; the theory rests on simultaneous pressures towards compressibility (when an ignorant agent learns from an informed one) and expressivity (when it uses the representation for downstream tasks). Inspired by this process, we propose to improve the compositional generalization of deep networks by using iterated learning on models with simplicial embeddings, which can approximately discretize representations. This approach is further motivated by an analysis of compositionality based on Kolmogorov complexity. We show that this combination of changes improves compositional generalization over other approaches, demonstrating these improvements both on vision tasks with well-understood latent factors and on real molecular graph prediction tasks where the latent structure is unknown.

The adversarial attacks have attracted increasing attention in various fields including natural language processing. The current textual attacking models primarily focus on fooling models by adding character-/word-/sentence-level perturbations, ignoring their influence on human perception. In this paper, for the first time in the community, we propose a novel mode of textual attack, punctuation-level attack. With various types of perturbations, including insertion, displacement, deletion, and replacement, the punctuation-level attack achieves promising fooling rates against SOTA models on typical textual tasks and maintains minimal influence on human perception and understanding of the text by mere perturbation of single-shot single punctuation. Furthermore, we propose a search method named Text Position Punctuation Embedding and Paraphrase (TPPEP) to accelerate the pursuit of optimal position to deploy the attack, without exhaustive search, and we present a mathematical interpretation of TPPEP. Thanks to the integrated Text Position Punctuation Embedding (TPPE), the punctuation attack can be applied at a constant cost of time. Experimental results on public datasets and SOTA models demonstrate the effectiveness of the punctuation attack and the proposed TPPE. We additionally apply the single punctuation attack to summarization, semantic-similarity-scoring, and text-to-image tasks, and achieve encouraging results.

Humans solving algorithmic (or) reasoning problems typically exhibit solution times that grow as a function of problem difficulty. Adaptive recurrent neural networks have been shown to exhibit this property for various language-processing tasks. However, little work has been performed to assess whether such adaptive computation can also enable vision models to extrapolate solutions beyond their training distribution's difficulty level, with prior work focusing on very simple tasks. In this study, we investigate a critical functional role of such adaptive processing using recurrent neural networks: to dynamically scale computational resources conditional on input requirements that allow for zero-shot generalization to novel difficulty levels not seen during training using two challenging visual reasoning tasks: PathFinder and Mazes. We combine convolutional recurrent neural networks (ConvRNNs) with a learnable halting mechanism based on Graves (2016). We explore various implementations of such adaptive ConvRNNs (AdRNNs) ranging from tying weights across layers to more sophisticated biologically inspired recurrent networks that possess lateral connections and gating. We show that 1) AdRNNs learn to dynamically halt processing early (or late) to solve easier (or harder) problems, 2) these RNNs zero-shot generalize to more difficult problem settings not shown during training by dynamically increasing the number of recurrent iterations at test time. Our study provides modeling evidence supporting the hypothesis that recurrent processing enables the functional advantage of adaptively allocating compute resources conditional on input requirements and hence allowing generalization to harder difficulty levels of a visual reasoning problem without training.

Human learners have ability to adopt appropriate learning approaches depending on constraints such as prior on the hypothesis, urgency of decision, and drift of the environment. However, existing learning models are typically considered individually rather than in relation to one and other. To build agents that have the ability to move between different modes of learning over time, it is important to understand how learning models are related as points in a broader space of possibilities. We introduce a mathematical framework, Generalized Belief Transport (GBT), that unifies and generalizes prior models, including Bayesian inference, cooperative communication and classification, as parameterizations of three learning constraints within Unbalanced Optimal Transport (UOT). We visualize the space of learning models encoded by GBT as a cube which includes classic learning models as special points. We derive critical properties of this parameterized space including proving continuity and differentiability which is the basis for model interpolation, and study limiting behavior of the parameters, which allows attaching learning models on the boundaries. Moreover, we investigate the long-run behavior of GBT, explore convergence properties of models in GBT mathematical and computationally, document the ability to learn in the presence of distribution drift, and formulate conjectures about general behavior. We conclude with open questions and implications for more unified models of learning.

Historically applied exclusively to perfect information games, depth-limited search with value functions has been key to recent advances in AI for imperfect information games. Most prominent approaches with strong theoretical guarantees require *subgame decomposition* - a process in which a subgame is computed from public information and player beliefs. However, subgame decomposition can itself require non-trivial computations, and its tractability depends on the existence of efficient algorithms for either full enumeration or generation of the histories that form the root of the subgame. Despite this, no formal analysis of the tractability of such computations has been established in prior work, and application domains have often consisted of games, such as poker, for which enumeration is trivial on modern hardware. Applying these ideas to more complex domains requires understanding their cost. In this work, we introduce and analyze the computational aspects and tractability of filtering histories for subgame decomposition. We show that constructing a single history from the root of the subgame is generally intractable, and then provide a necessary and sufficient condition for efficient enumeration. We also introduce a novel Markov Chain Monte Carlo-based generation algorithm for trick-taking card games - a domain where enumeration is often prohibitively expensive. Our experiments demonstrate its improved scalability in the trick-taking card game *Oh Hell*. These contributions clarify when and how depth-limited search via subgame decomposition can be an effective tool for sequential decision-making in imperfect information settings.

Despite the progress of image segmentation for accurate visual entity segmentation, completing the diverse requirements of image editing applications for different-level region-of-interest selections remains unsolved. In this paper, we propose a new task, All-Inclusive Multi-Level Segmentation (AIMS), which segments visual regions into three levels: part, entity, and relation (two entities with some semantic relationships). We also build a unified AIMS model through multi-dataset multi-task training to address the two major challenges of annotation inconsistency and task correlation. Specifically, we propose task complementarity, association, and prompt mask encoder for three-level predictions. Extensive experiments demonstrate the effectiveness and generalization capacity of our method compared to other state-of-the-art methods on a single dataset or the concurrent work on segment anything. We will make our code and training model publicly available.

Contrastive learning methods can be applied to deep regression by enforcing label distance relationships in feature space. However, these methods are limited to labeled data only unlike for classification, where unlabeled data can be used for contrastive pretraining. In this work, we extend contrastive regression methods to allow unlabeled data to be used in a semi-supervised setting, thereby reducing the reliance on manual annotations. We observe that the feature similarity matrix between unlabeled samples still reflect inter-sample relationships, and that an accurate ordinal relationship can be recovered through spectral seriation algorithms if the level of error is within certain bounds. By using the recovered ordinal relationship for contrastive learning on unlabeled samples, we can allow more data to be used for feature representation learning, thereby achieve more robust results. The ordinal rankings can also be used to supervise predictions on unlabeled samples, which can serve as an additional training signal. We provide theoretical guarantees and empirical support through experiments on different datasets, demonstrating that our method can surpass existing state-of-the-art semi-supervised deep regression methods. To the best of our knowledge, this work is the first to explore using unlabeled data to perform contrastive learning for regression.

Time series forecasting has played the key role in different industrial, including finance, traffic, energy, and healthcare domains. While existing literatures have designed many sophisticated architectures based on RNNs, GNNs, or Transformers, another kind of approaches based on multi-layer perceptrons (MLPs) are proposed with simple structure, low complexity, and superior performance. However, most MLP-based forecasting methods suffer from the point-wise mappings and information bottleneck, which largely hinders the forecasting performance. To overcome this problem, we explore a novel direction of applying MLPs in the frequency domain for time series forecasting. We investigate the learned patterns of frequency-domain MLPs and discover their two inherent characteristic benefiting forecasting, (i) global view: frequency spectrum makes MLPs own a complete view for signals and learn global dependencies more easily, and (ii) energy compaction: frequency-domain MLPs concentrate on smaller key part of frequency components with compact signal energy. Then, we propose FreTS, a simple yet effective architecture built upon Frequency-domain MLPs for Time Series forecasting. FreTS mainly involves two stages, (i) Domain Conversion, that transforms time-domain signals into complex numbers of frequency domain; (ii) Frequency Learning, that performs our redesigned MLPs for the learning of real and imaginary part of frequency components. The above stages operated on both inter-series and intra-series scales further contribute to channel-wise and time-wise dependency learning. Extensive experiments on 13 real-world benchmarks (including 7 benchmarks for short-term forecasting and 6 benchmarks for long-term forecasting) demonstrate our consistent superiority over state-of-the-art methods. Code is available at this repository: https://github.com/aikunyi/FreTS.

Evaluating the performance of graph neural networks (GNNs) is an essential task for practical GNN model deployment and serving, as deployed GNNs face significant performance uncertainty when inferring on unseen and unlabeled test graphs, due to mismatched training-test graph distributions. In this paper, we study a *new* problem, **GNN model evaluation**, that aims to assess the performance of a specific GNN model trained on labeled and observed graphs, by precisely estimating its performance (e.g., node classification accuracy) on unseen graphs without labels. Concretely, we propose a two-stage GNN model evaluation framework, including (1) DiscGraph set construction and (2) GNNEvaluator training and inference. The DiscGraph set captures wide-range and diverse graph data distribution discrepancies through a discrepancy measurement function, which exploits the GNN outputs of latent node embeddings and node class predictions. Under the effective training supervision from the DiscGraph set, GNNEvaluator learns to precisely estimate node classification accuracy of the to-be-evaluated GNN model and makes an accurate inference for evaluating GNN model performance. Extensive experiments on real-world unseen and unlabeled test graphs demonstrate the effectiveness of our proposed method for GNN model evaluation.

Retinal vessel segmentation is generally grounded in image-based datasets collected with bench-top devices. The static images naturally lose the dynamic characteristics of retina fluctuation, resulting in diminished dataset richness, and the usage of bench-top devices further restricts dataset scalability due to its limited accessibility. Considering these limitations, we introduce the first video-based retinal dataset by employing handheld devices for data acquisition. The dataset comprises 635 smartphone-based fundus videos collected from four different clinics, involving 415 patients from 50 to 75 years old. It delivers comprehensive and precise annotations of retinal structures in both spatial and temporal dimensions, aiming to advance the landscape of vasculature segmentation. Specifically, the dataset provides three levels of spatial annotations: binary vessel masks for overall retinal structure delineation, general vein-artery masks for distinguishing the vein and artery, and fine-grained vein-artery masks for further characterizing the granularities of each artery and vein. In addition, the dataset offers temporal annotations that capture the vessel pulsation characteristics, assisting in detecting ocular diseases that require fine-grained recognition of hemodynamic fluctuation. In application, our dataset exhibits a significant domain shift with respect to data captured by bench-top devices, thus posing great challenges to existing methods. Thanks to rich annotations and data scales, our dataset potentially paves the path for more advanced retinal analysis and accurate disease diagnosis. In the experiments, we provide evaluation metrics and benchmark results on our dataset, reflecting both the potential and challenges it offers for vessel segmentation tasks. We hope this challenging dataset would significantly contribute to the development of eye disease diagnosis and early prevention.

This work presents a graph neural network (GNN) framework for solving the maximum independent set (MIS) problem, inspired by dynamic programming (DP). Specifically, given a graph, we propose a DP-like recursive algorithm based on GNNs that firstly constructs two smaller sub-graphs, predicts the one with the larger MIS, and then uses it in the next recursive call. To train our algorithm, we require annotated comparisons of different graphs concerning their MIS size. Annotating the comparisons with the output of our algorithm leads to a self-training process that results in more accurate self-annotation of the comparisons and vice versa. We provide numerical evidence showing the superiority of our method vs prior methods in multiple synthetic and real-world datasets.

Given the recent impressive accomplishments of language models (LMs) for code generation, we explore the use of LMs as general adaptive mutation and crossover operators for an evolutionary neural architecture search (NAS) algorithm. While NAS still proves too difficult a task for LMs to succeed at solely through prompting, we find that the combination of evolutionary prompt engineering with soft prompt-tuning, a method we term EvoPrompting, consistently finds diverse and high performing models. We first demonstrate that EvoPrompting is effective on the computationally efficient MNIST-1D dataset, where EvoPrompting produces convolutional architecture variants that outperform both those designed by human experts and naive few-shot prompting in terms of accuracy and model size. We then apply our method to searching for graph neural networks on the CLRS Algorithmic Reasoning Benchmark, where EvoPrompting is able to design *novel* architectures that outperform current state-of-the-art models on 21 out of 30 algorithmic reasoning tasks while maintaining similar model size. EvoPrompting is successful at designing accurate and efficient neural network architectures across a variety of machine learning tasks, while also being general enough for easy adaptation to other tasks beyond neural network design.

The success of Graph Neural Networks (GNNs) has led to a need for understanding their decision-making process and providing explanations for their predictions, which has given rise to explainable AI (XAI) that offers transparent explanations for black-box models. Recently, the use of prototypes has successfully improved the explainability of models by learning prototypes to imply training graphs that affect the prediction. However, these approaches tend to provide prototypes with excessive information from the entire graph, leading to the exclusion of key substructures or the inclusion of irrelevant substructures, which can limit both the interpretability and the performance of the model in downstream tasks. In this work, we propose a novel framework of explainable GNNs, called interpretable Prototype-based Graph Information Bottleneck (PGIB) that incorporates prototype learning within the information bottleneck framework to provide prototypes with the key subgraph from the input graph that is important for the model prediction. This is the first work that incorporates prototype learning into the process of identifying the key subgraphs that have a critical impact on the prediction performance. Extensive experiments, including qualitative analysis, demonstrate that PGIB outperforms state-of-the-art methods in terms of both prediction performance and explainability.