NeurIPS 2023 Papers

Attractor networks require neuronal connections to be highly structured in order to maintain attractor states that represent information, while excitation and inhibition balanced networks (E-INNs) require neuronal connections to be random and sparse to generate irregular neuronal firings. Despite being regarded as canonical models of neural circuits, both types of networks are usually studied in isolation, and it remains unclear how they coexist in the brain, given their very different structural demands. In this study, we investigate the compatibility of continuous attractor neural networks (CANNs) and E-INNs. In line with recent experimental data, we find that a neural circuit can exhibit both the traits of CANNs and E-INNs if the neuronal synapses consist of two sets: one set is strong and fast for irregular firing, and the other set is weak and slow for attractor dynamics. Our results from simulations and theoretical analysis reveal that the network also exhibits enhanced performance compared to the case of using only one set of synapses, with accelerated convergence of attractor states and retained E-I balanced condition for localized input. We also apply the network model to solve a real-world tracking problem and demonstrate that it can track fast-moving objects well. We hope that this study provides insight into how structured neural computations are realized by irregular firings of neurons.

Normal estimation for 3D point clouds is a fundamental task in 3D geometry processing. The state-of-the-art methods rely on priors of fitting local surfaces learned from normal supervision. However, normal supervision in benchmarks comes from synthetic shapes and is usually not available from real scans, thereby limiting the learned priors of these methods. In addition, normal orientation consistency across shapes remains difficult to achieve without a separate post-processing procedure. To resolve these issues, we propose a novel method for estimating oriented normals directly from point clouds without using ground truth normals as supervision. We achieve this by introducing a new paradigm for learning neural gradient functions, which encourages the neural network to fit the input point clouds and yield unit-norm gradients at the points. Specifically, we introduce loss functions to facilitate query points to iteratively reach the moving targets and aggregate onto the approximated surface, thereby learning a global surface representation of the data. Meanwhile, we incorporate gradients into the surface approximation to measure the minimum signed deviation of queries, resulting in a consistent gradient field associated with the surface. These techniques lead to our deep unsupervised oriented normal estimator that is robust to noise, outliers and density variations. Our excellent results on widely used benchmarks demonstrate that our method can learn more accurate normals for both unoriented and oriented normal estimation tasks than the latest methods. The source code and pre-trained model are publicly available.

Safe exploration is essential for the practical use of reinforcement learning (RL) in many real-world scenarios. In this paper, we present a generalized safe exploration (GSE) problem as a unified formulation of common safe exploration problems. We then propose a solution of the GSE problem in the form of a meta-algorithm for safe exploration, MASE, which combines an unconstrained RL algorithm with an uncertainty quantifier to guarantee safety in the current episode while properly penalizing unsafe explorations before actual safety violation to discourage them in future episodes. The advantage of MASE is that we can optimize a policy while guaranteeing with a high probability that no safety constraint will be violated under proper assumptions. Specifically, we present two variants of MASE with different constructions of the uncertainty quantifier: one based on generalized linear models with theoretical guarantees of safety and near-optimality, and another that combines a Gaussian process to ensure safety with a deep RL algorithm to maximize the reward. Finally, we demonstrate that our proposed algorithm achieves better performance than state-of-the-art algorithms on grid-world and Safety Gym benchmarks without violating any safety constraints, even during training.

Locally interpretable model agnostic explanations (LIME) method is one of the most popular methods used to explain black-box models at a per example level. Although many variants have been proposed, few provide a simple way to produce high fidelity explanations that are also stable and intuitive. In this work, we provide a novel perspective by proposing a model agnostic local explanation method inspired by the invariant risk minimization (IRM) principle -- originally proposed for (global) out-of-distribution generalization -- to provide such high fidelity explanations that are also stable and unidirectional across nearby examples. Our method is based on a game theoretic formulation where we theoretically show that our approach has a strong tendency to eliminate features where the gradient of the black-box function abruptly changes sign in the locality of the example we want to explain, while in other cases it is more careful and will choose a more conservative (feature) attribution, a behavior which can be highly desirable for recourse. Empirically, we show on tabular, image and text data that the quality of our explanations with neighborhoods formed using random perturbations are much better than LIME and in some cases even comparable to other methods that use realistic neighbors sampled from the data manifold. This is desirable given that learning a manifold to either create realistic neighbors or to project explanations is typically expensive or may even be impossible. Moreover, our algorithm is simple and efficient to train, and can ascertain stable input features for local decisions of a black-box without access to side information such as a (partial) causal graph as has been seen in some recent works.

Motivated by a recent literature on the double-descent phenomenon in machine learning, we consider highly over-parameterized models in causal inference, including synthetic control with many control units. In such models, there may be so many free parameters that the model fits the training data perfectly. We first investigate high-dimensional linear regression for imputing wage data and estimating average treatment effects, where we find that models with many more covariates than sample size can outperform simple ones. We then document the performance of high-dimensional synthetic control estimators with many control units. We find that adding control units can help improve imputation performance even beyond the point where the pre-treatment fit is perfect. We provide a unified theoretical perspective on the performance of these high-dimensional models. Specifically, we show that more complex models can be interpreted as model-averaging estimators over simpler ones, which we link to an improvement in average performance. This perspective yields concrete insights into the use of synthetic control when control units are many relative to the number of pre-treatment periods.

Modeling spatiotemporal brain dynamics from high-dimensional data, such as functional Magnetic Resonance Imaging (fMRI), is a formidable task in neuroscience. Existing approaches for fMRI analysis utilize hand-crafted features, but the process of feature extraction risks losing essential information in fMRI scans. To address this challenge, we present SwiFT (Swin 4D fMRI Transformer), a Swin Transformer architecture that can learn brain dynamics directly from fMRI volumes in a memory and computation-efficient manner. SwiFT achieves this by implementing a 4D window multi-head self-attention mechanism and absolute positional embeddings. We evaluate SwiFT using multiple large-scale resting-state fMRI datasets, including the Human Connectome Project (HCP), Adolescent Brain Cognitive Development (ABCD), and UK Biobank (UKB) datasets, to predict sex, age, and cognitive intelligence. Our experimental outcomes reveal that SwiFT consistently outperforms recent state-of-the-art models. Furthermore, by leveraging its end-to-end learning capability, we show that contrastive loss-based self-supervised pre-training of SwiFT can enhance performance on downstream tasks. Additionally, we employ an explainable AI method to identify the brain regions associated with sex classification. To our knowledge, SwiFT is the first Swin Transformer architecture to process dimensional spatiotemporal brain functional data in an end-to-end fashion. Our work holds substantial potential in facilitating scalable learning of functional brain imaging in neuroscience research by reducing the hurdles associated with applying Transformer models to high-dimensional fMRI.

Pretraining CNN models (i.e., UNet) through self-supervision has become a powerful approach to facilitate medical image segmentation under low annotation regimes. Recent contrastive learning methods encourage similar global representations when the same image undergoes different transformations, or enforce invariance across different image/patch features that are intrinsically correlated. However, CNN-extracted global and local features are limited in capturing long-range spatial dependencies that are essential in biological anatomy. To this end, we present a keypoint-augmented fusion layer that extracts representations preserving both short- and long-range self-attention. In particular, we augment the CNN feature map at multiple scales by incorporating an additional input that learns long-range spatial self-attention among localized keypoint features. Further, we introduce both global and local self-supervised pretraining for the framework. At the global scale, we obtain global representations from both the bottleneck of the UNet, and by aggregating multiscale keypoint features. These global features are subsequently regularized through image-level contrastive objectives. At the local scale, we define a distance-based criterion to first establish correspondences among keypoints and encourage similarity between their features. Through extensive experiments on both MRI and CT segmentation tasks, we demonstrate the architectural advantages of our proposed method in comparison to both CNN and Transformer-based UNets, when all architectures are trained with randomly initialized weights. With our proposed pretraining strategy, our method further outperforms existing SSL methods by producing more robust self-attention and achieving state-of-the-art segmentation results. The code is available at https://github.com/zshyang/kaf.git.

Open-set object recognition aims to identify if an object is from a class that has been encountered during training or not. To perform open-set object recognition accurately, a key challenge is how to reduce the reliance on spurious-discriminative features. In this paper, motivated by that different large models pre-trained through different paradigms can possess very rich while distinct implicit knowledge, we propose a novel framework named Large Model Collaboration (LMC) to tackle the above challenge via collaborating different off-the-shelf large models in a training-free manner. Moreover, we also incorporate the proposed framework with several novel designs to effectively extract implicit knowledge from large models. Extensive experiments demonstrate the efficacy of our proposed framework. Code is available \href{https://github.com/Harryqu123/LMC}{here}.

Federated Learning (FL) has emerged as a promising distributed learning paradigm that enables multiple clients to learn a global model collaboratively without sharing their private data. However, the effectiveness of FL is highly dependent on the quality of the data that is being used for training. In particular, data heterogeneity issues, such as label distribution skew and feature skew, can significantly impact the performance of FL. Previous studies in FL have primarily focused on addressing label distribution skew data heterogeneity, while only a few recent works have made initial progress in tackling feature skew issues. Notably, these two forms of data heterogeneity have been studied separately and have not been well explored within a unified FL framework. To address this gap, we propose Fed-CO$_2$, a universal FL framework that handles both label distribution skew and feature skew within a Cooperation mechanism between the Online and Offline models. Specifically, the online model learns general knowledge that is shared among all clients, while the offline model is trained locally to learn the specialized knowledge of each individual client. To further enhance model cooperation in the presence of feature shifts, we design an intra-client knowledge transfer mechanism that reinforces mutual learning between the online and offline models, and an inter-client knowledge transfer mechanism to increase the models’ domain generalization ability. Extensive experiments show that our Fed-CO$_2$ outperforms a wide range of existing personalized federated learning algorithms in terms of handling label distribution skew and feature skew, both individually and collectively. The empirical results are supported by our convergence analyses in a simplified setting.

We present ProtoConcepts, a method for interpretable image classification combining deep learning and case-based reasoning using prototypical parts. Existing work in prototype-based image classification uses a "this looks like that'' reasoning process, which dissects a test image by finding prototypical parts and combining evidence from these prototypes to make a final classification. However, all of the existing prototypical part-based image classifiers provide only one-to-one comparisons, where a single training image patch serves as a prototype to compare with a part of our test image. With these single-image comparisons, it can often be difficult to identify the underlying concept being compared (e.g., "is it comparing the color or the shape?''). Our proposed method modifies the architecture of prototype-based networks to instead learn prototypical concepts which are visualized using multiple image patches. Having multiple visualizations of the same prototype allows us to more easily identify the concept captured by that prototype (e.g., "the test image and the related training patches are all the same shade of blue''), and allows our model to create richer, more interpretable visual explanations. Our experiments show that our ``this looks like those'' reasoning process can be applied as a modification to a wide range of existing prototypical image classification networks while achieving comparable accuracy on benchmark datasets.

The past few years have witnessed great success in the use of diffusion models (DMs) to generate high-fidelity images with the help of stochastic differential equations (SDEs). However, discretization error is an inevitable limitation when utilizing numerical solvers to solve SDEs. To address this limitation, we provide a theoretical analysis demonstrating that an appropriate combination of the contrastive loss and score matching serves as an upper bound of the KL divergence between the true data distribution and the model distribution. To obtain this bound, we utilize a contrastive loss to construct a contrastive sampling chain to fine-tuning the pre-trained DM. In this manner, our method reduces the discretization error and thus yields a smaller gap between the true data distribution and our model distribution. Moreover, the presented method can be applied to fine-tuning various pre-trained DMs, both with or without fast sampling algorithms, contributing to better sample quality or slightly faster sampling speeds. To validate the efficacy of our method, we conduct comprehensive experiments. For example, on CIFAR10, when applied to a pre-trained EDM, our method improves the FID from 2.04 to 1.88 with 35 neural function evaluations (NFEs), and reduces NFEs from 35 to 25 to achieve the same 2.04 FID.

We introduce Meta-AdaM, a meta-learned adaptive optimizer with momentum, designed for few-shot learning tasks that pose significant challenges to deep learning models due to the limited number of labeled examples. Meta-learning has been successfully employed to address these challenges by transferring meta-learned prior knowledge to new tasks. Most existing works focus on meta-learning an optimal model initialization or an adaptive learning rate learner for rapid convergence. However, these approaches either neglect to consider weight-update history for the adaptive learning rate learner or fail to effectively integrate momentum for fast convergence, as seen in many-shot learning settings. To tackle these limitations, we propose a meta-learned learning rate learner that utilizes weight-update history as input to predict more appropriate learning rates for rapid convergence. Furthermore, for the first time, our approach incorporates momentum into the optimization process of few-shot learning via a double look-ahead mechanism, enabling rapid convergence similar to many-shot settings. Extensive experimental results on benchmark datasets demonstrate the effectiveness of the proposed Meta-AdaM.

Designing and deriving effective model-based reinforcement learning (MBRL) algorithms with a performance improvement guarantee is challenging, mainly attributed to the high coupling between model learning and policy optimization. Many prior methods that rely on return discrepancy to guide model learning ignore the impacts of model shift, which can lead to performance deterioration due to excessive model updates. Other methods use performance difference bound to explicitly consider model shift. However, these methods rely on a fixed threshold to constrain model shift, resulting in a heavy dependence on the threshold and a lack of adaptability during the training process. In this paper, we theoretically derive an optimization objective that can unify model shift and model bias and then formulate a fine-tuning process. This process adaptively adjusts the model updates to get a performance improvement guarantee while avoiding model overfitting. Based on these, we develop a straightforward algorithm USB-PO (Unified model Shift and model Bias Policy Optimization). Empirical results show that USB-PO achieves state-of-the-art performance on several challenging benchmark tasks.

Though achieving excellent performance in some cases, current unsupervised learning methods for single image denoising usually have constraints in applications. In this paper, we propose a new approach which is more general and applicable to complicated noise models. Utilizing the property of score function, the gradient of logarithmic probability, we define a solving system for denoising. Once the score function of noisy images has been estimated, the denoised result can be obtained through the solving system. Our approach can be applied to multiple noise models, such as the mixture of multiplicative and additive noise combined with structured correlation. Experimental results show that our method is comparable when the noise model is simple, and has good performance in complicated cases where other methods are not applicable or perform poorly.

Generative modeling has recently undergone remarkable advancements, primarily propelled by the transformative implications of Diffusion Probabilistic Models (DPMs). The impressive capability of these models, however, often entails significant computational overhead during both training and inference. To tackle this challenge, we present Diff-Pruning, an efficient compression method tailored for learning lightweight diffusion models from pre-existing ones, without the need for extensive re-training. The essence of Diff-Pruning is encapsulated in a Taylor expansion over pruned timesteps, a process that disregards non-contributory diffusion steps and ensembles informative gradients to identify important weights. Our empirical assessment, undertaken across several datasets highlights two primary benefits of our proposed method: 1) Efficiency: it enables approximately a 50\% reduction in FLOPs at a mere 10% to 20% of the original training expenditure; 2) Consistency: the pruned diffusion models inherently preserve generative behavior congruent with their pre-trained models.

Generative models produce unbounded outputs, necessitating the use of refusal techniques to confine their output space. Employing generative refusals is crucial in upholding the ethical and copyright integrity of synthesized content, particularly when working with widely adopted diffusion models. "Concept negation'' presents a promising paradigm to achieve generative refusals, as it effectively defines and governs the model's output space based on concepts, utilizing natural language interfaces that are readily comprehensible to humans. However, despite the valuable contributions of prior research to the field of concept negation, it still suffers from significant limitations. The existing concept negation methods, which operate based on the composition of score or noise predictions from the diffusion process, are limited to independent concepts (e.g., ``a blonde girl`` without ``glasses``) and fail to consider the interconnected nature of concepts in reality (e.g., ``Mickey mouse eats ice cream`` without ``Disney characters``). Keeping the limitations in mind, we propose a novel framework, called $ProtoRe$, to improve the flexibility of concept negation via test-time negative concept identification along with purification in the feature space. $ProtoRe$ works by incorporating CLIP's language-contrastive knowledge to identify the prototype of negative concepts, extract the negative features from outputs using the prototype as a prompt, and further refine the attention maps by retrieving negative features. Our evaluation on multiple benchmarks shows that $ProtoRe$ outperforms state-of-the-art methods under various settings, in terms of the effectiveness of purification and the fidelity of generative images.

Deep neural networks are known to be vulnerable to small adversarial perturbations in test data. To defend against adversarial attacks, probabilistic classifiers have been proposed as an alternative to deterministic ones. However, literature has conflicting findings on the effectiveness of probabilistic classifiers in comparison to deterministic ones. In this paper, we clarify the role of randomization in building adversarially robust classifiers. Given a base hypothesis set of deterministic classifiers, we show the conditions under which a randomized ensemble outperforms the hypothesis set in adversarial risk, extending previous results. Additionally, we show that for any probabilistic binary classifier (including randomized ensembles), there exists a deterministic classifier that outperforms it. Finally, we give an explicit description of the deterministic hypothesis set that contains such a deterministic classifier for many types of commonly used probabilistic classifiers, *i.e.* randomized ensembles and parametric/input noise injection.

Counterfactual generation lies at the core of various machine learning tasks, including image translation and controllable text generation. This generation process usually requires the identification of the disentangled latent representations, such as content and style, that underlie the observed data. However, it becomes more challenging when faced with a scarcity of paired data and labelling information. Existing disentangled methods crucially rely on oversimplified assumptions, such as assuming independent content and style variables, to identify the latent variables, even though such assumptions may not hold for complex data distributions. For instance, food reviews tend to involve words like “tasty”, whereas movie reviews commonly contain words such as “thrilling” for the same positive sentiment. This problem is exacerbated when data are sampled from multiple domains since the dependence between content and style may vary significantly over domains. In this work, we tackle the domain-varying dependence between the content and the style variables inherent in the counterfactual generation task. We provide identification guarantees for such latent-variable models by leveraging the relative sparsity of the influences from different latent variables. Our theoretical insights enable the development of a doMain AdapTive counTerfactual gEneration model, called (MATTE). Our theoretically grounded framework achieves state-of-the-art performance in unsupervised style transfer tasks, where neither paired data nor style labels are utilized, across four large-scale datasets.

In real-world reinforcement learning (RL) systems, various forms of {\it impaired observability} can complicate matters. These situations arise when an agent is unable to observe the most recent state of the system due to latency or lossy channels, yet the agent must still make real-time decisions. This paper introduces a theoretical investigation into efficient RL in control systems where agents must act with delayed and missing state observations. We establish near-optimal regret bounds, of the form $\tilde{\mathcal{O}}(\sqrt{{\rm poly}(H) SAK})$, for RL in both the delayed and missing observation settings. Despite impaired observability posing significant challenges to the policy class and planning, our results demonstrate that learning remains efficient, with the regret bound optimally depending on the state-action size of the original system. Additionally, we provide a characterization of the performance of the optimal policy under impaired observability, comparing it to the optimal value obtained with full observability.