NeurIPS 2023 论文列表

Due to its promising performance, deep hashing has become a prevalent method for approximate nearest neighbors search (ANNs). However, most of current deep hashing methods are validated on relatively small-scale datasets, leaving potential threats when are applied to large-scale real-world scenarios. Specifically, they can be constrained either by the computational cost due to the large number of training categories and samples, or unsatisfactory accuracy. To tackle those issues, we propose a novel deep hashing framework based on product quantization (PQ). It uses a softmax-based differentiable PQ branch to learn a set of predefined PQ codes of the classes. Our method is easy to implement, does not involve large-scale matrix operations, and learns highly discriminate compact codes. We validate our method on multiple large-scaled datasets, including ImageNet100, ImageNet1K, and Glint360K, where the category size scales from 100 to 360K and sample number scales from 10K to 17 million, respectively. Extensive experiments demonstrate the superiority of our method. Code is available at https://github.com/yuleung/FPPQ.

Transformer models have been widely adopted in various domains over the last years and especially large language models have advanced the field of AI significantly. Due to their size, the capability of these networks has increased tremendously, but this has come at the cost of a significant increase in necessary compute. Quantization is one of the most effective ways for reducing the computational time and memory consumption of neural networks. Many studies have shown, however, that modern transformer models tend to learn strong outliers in their activations, making them difficult to quantize. To retain acceptable performance, the existence of these outliers requires activations to be in higher-bitwidth or the use of different numeric formats, extra fine-tuning, or other workarounds. We show that strong outliers are related to very specific behavior of attention heads that try to learn a "no-op", or just a partial update of the residual. To achieve the exact zeros needed in the attention matrix for a no-update, the input to the softmax is pushed to be larger and larger during training, causing outliers in other parts of the network. Based on these observations, we propose two simple (independent) modifications to the attention mechanism - _clipped softmax_ and _gated attention_. We empirically show that models pre-trained using our methods learn significantly smaller outliers while maintaining and sometimes even improving the floating-point task performance. This enables us to quantize transformers to full INT8 quantization of the activations without any additional effort. We demonstrate the effectiveness of our methods on both language models (BERT, OPT) and vision transformers.

Synthesizing novel view images from a few views is a challenging but practical problem. Existing methods often struggle with producing high-quality results or necessitate per-object optimization in such few-view settings due to the insufficient information provided. In this work, we explore leveraging the strong 2D priors in pre-trained diffusion models for synthesizing novel view images. 2D diffusion models, nevertheless, lack 3D awareness, leading to distorted image synthesis and compromising the identity. To address these problems, we propose $\textit{DreamSparse}$, a framework that enables the frozen pre-trained diffusion model to generate geometry and identity-consistent novel view images. Specifically, DreamSparse incorporates a geometry module designed to capture features about spatial information from sparse views as a 3D prior. Subsequently, a spatial guidance model is introduced to convert rendered feature maps as spatial information for the generative process. This information is then used to guide the pre-trained diffusion model to encourage the synthesis of geometrically consistent images without further tuning. Leveraging the strong image priors in the pre-trained diffusion models, DreamSparse is capable of synthesizing high-quality novel views for both object and object-centric scene-level images and generalising to open-set images. Experimental results demonstrate that our framework can effectively synthesize novel view images from sparse views and outperforms baselines in both trained and open-set category images. More results can be found on our project page: https://sites.google.com/view/dreamsparse-webpage.

Proteins play a critical role in carrying out biological functions, and their 3D structures are essential in determining their functions. Accurately predicting the conformation of protein side-chains given their backbones is important for applications in protein structure prediction, design and protein-protein interactions. Traditional methods are computationally intensive and have limited accuracy, while existing machine learning methods treat the problem as a regression task and overlook the restrictions imposed by the constant covalent bond lengths and angles. In this work, we present DiffPack, a torsional diffusion model that learns the joint distribution of side-chain torsional angles, the only degrees of freedom in side-chain packing, by diffusing and denoising on the torsional space. To avoid issues arising from simultaneous perturbation of all four torsional angles, we propose autoregressively generating the four torsional angles from $\chi_1$ to $\chi_4$ and training diffusion models for each torsional angle. We evaluate the method on several benchmarks for protein side-chain packing and show that our method achieves improvements of 11.9% and 13.5% in angle accuracy on CASP13 and CASP14, respectively, with a significantly smaller model size ($60\times$ fewer parameters). Additionally, we show the effectiveness of our method in enhancing side-chain predictions in the AlphaFold2 model. Code is available at https://github.com/DeepGraphLearning/DiffPack.

Modern deep networks are highly complex and their inferential outcome very hard to interpret. This is a serious obstacle to their transparent deployment in safety-critical or bias-aware applications. This work contributes to *post-hoc* interpretability, and specifically Network Dissection. Our goal is to present a framework that makes it easier to *discover* the individual functionality of each neuron in a network trained on a vision task; discovery is performed in terms of textual description generation. To achieve this objective, we leverage: (i) recent advances in multimodal vision-text models and (ii) network layers founded upon the novel concept of stochastic local competition between linear units. In this setting, only a *small subset* of layer neurons are activated *for a given input*, leading to extremely high activation sparsity (as low as only $\approx 4\%$). Crucially, our proposed method infers (sparse) neuron activation patterns that enables the neurons to activate/specialize to inputs with specific characteristics, diversifying their individual functionality. This capacity of our method supercharges the potential of dissection processes: human understandable descriptions are generated only for the very few active neurons, thus facilitating the direct investigation of the network's decision process. As we experimentally show, our approach: (i) yields Vision Networks that retain or improve classification performance, and (ii) realizes a principled framework for text-based description and examination of the generated neuronal representations.

Audio-visual segmentation is a challenging task that aims to predict pixel-level masks for sound sources in a video. Previous work applied a comprehensive manually designed architecture with countless pixel-wise accurate masks as supervision. However, these pixel-level masks are expensive and not available in all cases. In this work, we aim to simplify the supervision as the instance-level annotation, $\textit{i.e.}$, weakly-supervised audio-visual segmentation. We present a novel Weakly-Supervised Audio-Visual Segmentation framework, namely WS-AVS, that can learn multi-scale audio-visual alignment with multi-scale multiple-instance contrastive learning for audio-visual segmentation. Extensive experiments on AVSBench demonstrate the effectiveness of our WS-AVS in the weakly-supervised audio-visual segmentation of single-source and multi-source scenarios.

Rationalization aims to strengthen the interpretability of NLP models by extracting a subset of human-intelligible pieces of their inputting texts. Conventional works generally employ the maximum mutual information (MMI) criterion to find the rationale that is most indicative of the target label. However, this criterion can be influenced by spurious features that correlate with the causal rationale or the target label. Instead of attempting to rectify the issues of the MMI criterion, we propose a novel criterion to uncover the causal rationale, termed the Minimum Conditional Dependence (MCD) criterion, which is grounded on our finding that the non-causal features and the target label are \emph{d-separated} by the causal rationale. By minimizing the dependence between the non-selected parts of the input and the target label conditioned on the selected rationale candidate, all the causes of the label are compelled to be selected. In this study, we employ a simple and practical measure for dependence, specifically the KL-divergence, to validate our proposed MCD criterion. Empirically, we demonstrate that MCD improves the F1 score by up to 13.7% compared to previous state-of-the-art MMI-based methods. Our code is in an anonymous repository: https://anonymous.4open.science/r/MCD-CE88.

While bisimulation-based approaches hold promise for learning robust state representations for Reinforcement Learning (RL) tasks, their efficacy in offline RL tasks has not been up to par. In some instances, their performance has even significantly underperformed alternative methods. We aim to understand why bisimulation methods succeed in online settings, but falter in offline tasks. Our analysis reveals that missing transitions in the dataset are particularly harmful to the bisimulation principle, leading to ineffective estimation. We also shed light on the critical role of reward scaling in bounding the scale of bisimulation measurements and of the value error they induce. Based on these findings, we propose to apply the expectile operator for representation learning to our offline RL setting, which helps to prevent overfitting to incomplete data. Meanwhile, by introducing an appropriate reward scaling strategy, we avoid the risk of feature collapse in representation space. We implement these recommendations on two state-of-the-art bisimulation-based algorithms, MICo and SimSR, and demonstrate performance gains on two benchmark suites: D4RL and Visual D4RL. Codes are provided at \url{https://github.com/zanghyu/Offline_Bisimulation}.

Text-conditional diffusion models are able to generate high-fidelity images with diverse contents. However, linguistic representations frequently exhibit ambiguous descriptions of the envisioned objective imagery, requiring the incorporation of additional control signals to bolster the efficacy of text-guided diffusion models. In this work, we propose Cocktail, a pipeline to mix various modalities into one embedding, amalgamated with a generalized ControlNet (gControlNet), a controllable normalisation (ControlNorm), and a spatial guidance sampling method, to actualize multi-modal and spatially-refined control for text-conditional diffusion models. Specifically, we introduce a hyper-network gControlNet, dedicated to the alignment and infusion of the control signals from disparate modalities into the pre-trained diffusion model. gControlNet is capable of accepting flexible modality signals, encompassing the simultaneous reception of any combination of modality signals, or the supplementary fusion of multiple modality signals. The control signals are then fused and injected into the backbone model according to our proposed ControlNorm. Furthermore, our advanced spatial guidance sampling methodology proficiently incorporates the control signal into the designated region, thereby circumventing the manifestation of undesired objects within the generated image. We demonstrate the results of our method in controlling various modalities, proving high-quality synthesis and fidelity to multiple external signals.

Contrastive representation learning is crucial in medical time series analysis as it alleviates dependency on labor-intensive, domain-specific, and scarce expert annotations. However, existing contrastive learning methods primarily focus on one single data level, which fails to fully exploit the intricate nature of medical time series. To address this issue, we present COMET, an innovative hierarchical framework that leverages data consistencies at all inherent levels in medical time series. Our meticulously designed model systematically captures data consistency from four potential levels: observation, sample, trial, and patient levels. By developing contrastive loss at multiple levels, we can learn effective representations that preserve comprehensive data consistency, maximizing information utilization in a self-supervised manner. We conduct experiments in the challenging patient-independent setting. We compare COMET against six baselines using three diverse datasets, which include ECG signals for myocardial infarction and EEG signals for Alzheimer’s and Parkinson’s diseases. The results demonstrate that COMET consistently outperforms all baselines, particularly in setup with 10% and 1% labeled data fractions across all datasets. These results underscore the significant impact of our framework in advancing contrastive representation learning techniques for medical time series. The source code is available at https://github.com/DL4mHealth/COMET.

This paper presents new projection-free algorithms for Online Convex Optimization (OCO) over a convex domain $\mathcal{K} \subset \mathbb{R}^d$. Classical OCO algorithms (such as Online Gradient Descent) typically need to perform Euclidean projections onto the convex set $\mathcal{K}$ to ensure feasibility of their iterates. Alternative algorithms, such as those based on the Frank-Wolfe method, swap potentially-expensive Euclidean projections onto $\mathcal{K}$ for linear optimization over $\mathcal{K}$. However, such algorithms have a sub-optimal regret in OCO compared to projection-based algorithms. In this paper, we look at a third type of algorithms that output approximate Newton iterates using a self-concordant barrier for the set of interest. The use of a self-concordant barrier automatically ensures feasibility without the need of projections. However, the computation of the Newton iterates requires a matrix inverse, which can still be expensive. As our main contribution, we show how the stability of the Newton iterates can be leveraged to only compute the inverse Hessian a vanishing fractions of the rounds, leading to a new efficient projection-free OCO algorithm with a state-of-the-art regret bound.

We introduce a general theoretical framework, designed for the study of gradient optimisation of deep neural networks, that encompasses ubiquitous architecture choices including batch normalisation, weight normalisation and skip connections. Our framework determines the curvature and regularity properties of multilayer loss landscapes in terms of their constituent layers, thereby elucidating the roles played by normalisation layers and skip connections in globalising these properties. We then demonstrate the utility of this framework in two respects. First, we give the only proof of which we are aware that a class of deep neural networks can be trained using gradient descent to global optima even when such optima only exist at infinity, as is the case for the cross-entropy cost. Second, we identify a novel causal mechanism by which skip connections accelerate training, which we verify predictively with ResNets on MNIST, CIFAR10, CIFAR100 and ImageNet.

Tasks with large state space and sparse rewards present a longstanding challenge to reinforcement learning. In these tasks, an agent needs to explore the state space efficiently until it finds a reward. To deal with this problem, the community has proposed to augment the reward function with intrinsic reward, a bonus signal that encourages the agent to visit interesting states. In this work, we propose a new way of defining interesting states for environments with factored state spaces and complex chained dependencies, where an agent's actions may change the value of one entity that, in order, may affect the value of another entity. Our insight is that, in these environments, interesting states for exploration are states where the agent is uncertain whether (as opposed to how) entities such as the agent or objects have some influence on each other. We present ELDEN, Exploration via Local DepENdencies, a novel intrinsic reward that encourages the discovery of new interactions between entities. ELDEN utilizes a novel scheme --- the partial derivative of the learned dynamics to model the local dependencies between entities accurately and computationally efficiently. The uncertainty of the predicted dependencies is then used as an intrinsic reward to encourage exploration toward new interactions. We evaluate the performance of ELDEN on four different domains with complex dependencies, ranging from 2D grid worlds to 3D robotic tasks. In all domains, ELDEN correctly identifies local dependencies and learns successful policies, significantly outperforming previous state-of-the-art exploration methods.

Recently, the bias-related issues in GNN-based link prediction have raised widely spread concerns. In this paper, we emphasize the bias on links across different node clusters, which we call cross-links, after considering its significance in both easing information cocoons and preserving graph connectivity. Instead of following the objective-oriented mechanism in prior works with compromised utility, we empirically find that existing GNN models face severe data bias between internal-links (links within the same cluster) and cross-links, and this inspires us to rethink the bias issue on cross-links from a data perspective. Specifically, we design a simple yet effective twin-structure framework, which can be easily applied to most of GNNs to mitigate the bias as well as boost their utility in an end-to-end manner. The basic idea is to generate debiased node embeddings as demonstrations, and fuse them into the embeddings of original GNNs. In particular, we learn debiased node embeddings with the help of augmented supervision signals, and a novel dynamic training strategy is designed to effectively fuse debiased node embeddings with the original node embeddings. Experiments on three datasets with six common GNNs show that our framework can not only alleviate the bias between internal-links and cross-links, but also boost the overall accuracy. Comparisons with other state-of-the-art methods also verify the superiority of our method.

Offline safe reinforcement learning (RL) algorithms promise to learn policies that satisfy safety constraints directly in offline datasets without interacting with the environment. This arrangement is particularly important in scenarios with high sampling costs and potential dangers, such as autonomous driving and robotics. However, the influence of safety constraints and out-of-distribution (OOD) actions have made it challenging for previous methods to achieve high reward returns while ensuring safety. In this work, we propose a Variational Optimization with Conservative Eestimation algorithm (VOCE) to solve the problem of optimizing safety policies in the offline dataset. Concretely, we reframe the problem of offline safe RL using probabilistic inference, which introduces variational distributions to make the optimization of policies more flexible. Subsequently, we utilize pessimistic estimation methods to estimate the Q-value of cost and reward, which mitigates the extrapolation errors induced by OOD actions. Finally, extensive experiments demonstrate that the VOCE algorithm achieves competitive performance across multiple experimental tasks, particularly outperforming state-of-the-art algorithms in terms of safety.

Denoising diffusion generative models are capable of generating high-quality data, but suffers from the computation-costly generation process, due to a iterative noise estimation using full-precision networks. As an intuitive solution, quantization can significantly reduce the computational and memory consumption by low-bit parameters and operations. However, low-bit noise estimation networks in diffusion models (DMs) remain unexplored yet and perform much worse than the full-precision counterparts as observed in our experimental studies. In this paper, we first identify that the bottlenecks of low-bit quantized DMs come from a large distribution oscillation on activations and accumulated quantization error caused by the multi-step denoising process. To address these issues, we first develop a Timestep-aware Quantization (TaQ) method and a Noise-estimating Mimicking (NeM) scheme for low-bit quantized DMs (Q-DM) to effectively eliminate such oscillation and accumulated error respectively, leading to well-performed low-bit DMs. In this way, we propose an efficient Q-DM to calculate low-bit DMs by considering both training and inference process in the same framework. We evaluate our methods on popular DDPM and DDIM models. Extensive experimental results show that our method achieves a much better performance than the prior arts. For example, the 4-bit Q-DM theoretically accelerates the 1000-step DDPM by 7.8x and achieves a FID score of 5.17, on the unconditional CIFAR-10 dataset.

We propose SutraNets, a novel method for neural probabilistic forecasting of long-sequence time series. SutraNets use an autoregressive generative model to factorize the likelihood of long sequences into products of conditional probabilities. When generating long sequences, most autoregressive approaches suffer from harmful error accumulation, as well as challenges in modeling long-distance dependencies. SutraNets treat long, univariate prediction as multivariate prediction over lower-frequency sub-series. Autoregression proceeds across time and across sub-series in order to ensure coherent multivariate (and, hence, high-frequency univariate) outputs. Since sub-series can be generated using fewer steps, SutraNets effectively reduce error accumulation and signal path distances. We find SutraNets to significantly improve forecasting accuracy over competitive alternatives on six real-world datasets, including when we vary the number of sub-series and scale up the depth and width of the underlying sequence models.

Meta-reinforcement learning (Meta-RL), though enabling a fast adaptation to learn new skills by exploiting the common structure shared among different tasks, suffers performance degradation in the sparse-reward setting. Current hindsight-based sample transfer approaches can alleviate this issue by transferring relabeled trajectories from other tasks to a new task so as to provide informative experience for the target reward function, but are unfortunately constrained with the unrealistic assumption that tasks differ only in reward functions. In this paper, we propose a doubly robust augmented transfer (DRaT) approach, aiming at addressing the more general sparse reward meta-RL scenario with both dynamics mismatches and varying reward functions across tasks. Specifically, we design a doubly robust augmented estimator for efficient value-function evaluation, which tackles dynamics mismatches with the optimal importance weight of transition distributions achieved by minimizing the theoretically derived upper bound of mean squared error (MSE) between the estimated values of transferred samples and their true values in the target task. Due to its intractability, we then propose an interval-based approximation to this optimal importance weight, which is guaranteed to cover the optimum with a constrained and sample-independent upper bound on the MSE approximation error. Based on our theoretical findings, we finally develop a DRaT algorithm for transferring informative samples across tasks during the training of meta-RL. We implement DRaT on an off-policy meta-RL baseline, and empirically show that it significantly outperforms other hindsight-based approaches on various sparse-reward MuJoCo locomotion tasks with varying dynamics and reward functions.

Multimodal fusion has become an important research technique in neuroscience that completes downstream tasks by extracting complementary information from multiple modalities. Existing multimodal research on brain networks mainly focuses on two modalities, structural connectivity (SC) and functional connectivity (FC). Recently, extensive literature has shown that the relationship between SC and FC is complex and not a simple one-to-one mapping. The coupling of structure and function at the regional level is heterogeneous. However, all previous studies have neglected the modal regional heterogeneity between SC and FC and fused their representations via "simple patterns", which are inefficient ways of multimodal fusion and affect the overall performance of the model. In this paper, to alleviate the issue of regional heterogeneity of multimodal brain networks, we propose a novel Regional Heterogeneous multimodal Brain networks Fusion Strategy (RH-BrainFS). Briefly, we introduce a brain subgraph networks module to extract regional characteristics of brain networks, and further use a new transformer-based fusion bottleneck module to alleviate the issue of regional heterogeneity between SC and FC. To the best of our knowledge, this is the first paper to explicitly state the issue of structural-functional modal regional heterogeneity and to propose a solution. Extensive experiments demonstrate that the proposed method outperforms several state-of-the-art methods in a variety of neuroscience tasks.