OpenRaiser/Intern-Atlas huggingface dataset:
Polynormer: Polynomial-Expressive Graph Transformer in Linear Time
Venue: Conference ICLR 2024
Year: 2024

Graph transformers (GTs) have emerged as a promising architecture that is theoretically more expressive than message-passing graph neural networks (GNNs). However, typical GT models have at least quadratic complexity and thus cannot scale to large graphs. While there are several linear GTs recently proposed, they still lag behind GNN counterparts on several popular graph datasets, which poses a critical concern on their practical expressivity. To balance the trade-off between expressivity and scalability of GTs, we propose Polynormer, a polynomial-expressive GT model with linear complexity. Polynormer is built upon a novel base model that learns a high-degree polynomial on input features. To enable the base model permutation equivariant, we integrate it with graph topology and node features separately, resulting in local and global equivariant attention models. Consequently, Polynormer adopts a linear local-to-global attention scheme to learn high-degree equivariant polynomials whose coefficients are controlled by attention scores. Polynormer has been evaluated on $13$ homophilic and heterophilic datasets, including large graphs with millions of nodes. Our extensive experiment results show that Polynormer outperforms state-of-the-art GNN and GT baselines on most datasets, even without the use of nonlinear activation functions.
A Precise Characterization of SGD Stability Using Loss Surface Geometry
Venue: Conference ICLR 2024
Year: 2024

Stochastic Gradient Descent (SGD) stands as a cornerstone optimization algorithm with proven real-world empirical successes but relatively limited theoretical understanding. Recent research has illuminated a key factor contributing to its practical efficacy: the implicit regularization it instigates. Several studies have investigated the linear stability property of SGD in the vicinity of a stationary point as a predictive proxy for sharpness and generalization error in overparameterized neural networks (Wu et al., 2022; Jastrzebski et al., 2019; Cohen et al., 2021). In this paper, we delve deeper into the relationship between linear stability and sharpness. More specifically, we meticulously delineate the necessary and sufficient conditions for linear stability, contingent on hyperparameters of SGD and the sharpness at the optimum. Towards this end, we introduce a novel coherence measure of the loss Hessian that encapsulates pertinent geometric properties of the loss function that are relevant to the linear stability of SGD. It enables us to provide a simplified sufficient condition for identifying linear instability at an optimum. Notably, compared to previous works, our analysis relies on significantly milder assumptions and is applicable for a broader class of loss functions than known before, encompassing not only mean-squared error but also cross-entropy loss.
Variance-aware Regret Bounds for Stochastic Contextual Dueling Bandits
Venue: Conference ICLR 2024
Year: 2024

Dueling bandits is a prominent framework for decision-making involving preferential feedback, a valuable feature that fits various applications involving human interaction, such as ranking, information retrieval, and recommendation systems. While substantial efforts have been made to minimize the cumulative regret in dueling bandits, a notable gap in the current research is the absence of regret bounds that account for the inherent uncertainty in pairwise comparisons between the dueling arms. Intuitively, greater uncertainty suggests a higher level of difficulty in the problem. To bridge this gap, this paper studies the problem of contextual dueling bandits, where the binary comparison of dueling arms is generated from a generalized linear model (GLM). We propose a new SupLinUCB-type algorithm that enjoys computational efficiency and a variance-aware regret bound $\tilde O\big(d\sqrt{\sum_{t=1}^Tσ_t^2} + d\big)$, where $σ_t$ is the variance of the pairwise comparison in round $t$, $d$ is the dimension of the context vectors, and $T$ is the time horizon. Our regret bound naturally aligns with the intuitive expectation in scenarios where the comparison is deterministic, the algorithm only suffers from an $\tilde O(d)$ regret. We perform empirical experiments on synthetic data to confirm the advantage of our method over previous variance-agnostic algorithms.
Pessimistic Nonlinear Least-Squares Value Iteration for Offline Reinforcement Learning
Venue: Conference ICLR 2024
Year: 2024

Offline reinforcement learning (RL), where the agent aims to learn the optimal policy based on the data collected by a behavior policy, has attracted increasing attention in recent years. While offline RL with linear function approximation has been extensively studied with optimal results achieved under certain assumptions, many works shift their interest to offline RL with non-linear function approximation. However, limited works on offline RL with non-linear function approximation have instance-dependent regret guarantees. In this paper, we propose an oracle-efficient algorithm, dubbed Pessimistic Nonlinear Least-Square Value Iteration (PNLSVI), for offline RL with non-linear function approximation. Our algorithmic design comprises three innovative components: (1) a variance-based weighted regression scheme that can be applied to a wide range of function classes, (2) a subroutine for variance estimation, and (3) a planning phase that utilizes a pessimistic value iteration approach. Our algorithm enjoys a regret bound that has a tight dependency on the function class complexity and achieves minimax optimal instance-dependent regret when specialized to linear function approximation. Our work extends the previous instance-dependent results within simpler function classes, such as linear and differentiable function to a more general framework.
Consistency Models as a Rich and Efficient Policy Class for Reinforcement Learning
Venue: Conference ICLR 2024
Year: 2024

Score-based generative models like the diffusion model have been testified to be effective in modeling multi-modal data from image generation to reinforcement learning (RL). However, the inference process of diffusion model can be slow, which hinders its usage in RL with iterative sampling. We propose to apply the consistency model as an efficient yet expressive policy representation, namely consistency policy, with an actor-critic style algorithm for three typical RL settings: offline, offline-to-online and online. For offline RL, we demonstrate the expressiveness of generative models as policies from multi-modal data. For offline-to-online RL, the consistency policy is shown to be more computational efficient than diffusion policy, with a comparable performance. For online RL, the consistency policy demonstrates significant speedup and even higher average performances than the diffusion policy.
SAFLEX: Self-Adaptive Augmentation via Feature Label Extrapolation
Venue: Conference ICLR 2024
Year: 2024

Data augmentation, a cornerstone technique in deep learning, is crucial in enhancing model performance, especially with scarce labeled data. While traditional techniques are effective, their reliance on hand-crafted methods limits their applicability across diverse data types and tasks. Although modern learnable augmentation methods offer increased adaptability, they are computationally expensive and challenging to incorporate within prevalent augmentation workflows. In this work, we present a novel, efficient method for data augmentation, effectively bridging the gap between existing augmentation strategies and emerging datasets and learning tasks. We introduce SAFLEX (Self-Adaptive Augmentation via Feature Label EXtrapolation), which learns the sample weights and soft labels of augmented samples provided by any given upstream augmentation pipeline, using a specifically designed efficient bilevel optimization algorithm. Remarkably, SAFLEX effectively reduces the noise and label errors of the upstream augmentation pipeline with a marginal computational cost. As a versatile module, SAFLEX excels across diverse datasets, including natural and medical images and tabular data, showcasing its prowess in few-shot learning and out-of-distribution generalization. SAFLEX seamlessly integrates with common augmentation strategies like RandAug, CutMix, and those from large pre-trained generative models like stable diffusion and is also compatible with frameworks such as CLIP's fine-tuning. Our findings highlight the potential to adapt existing augmentation pipelines for new data types and tasks, signaling a move towards more adaptable and resilient training frameworks.
Hybrid LLM: Cost-Efficient and Quality-Aware Query Routing
Venue: Conference ICLR 2024
Year: 2024

Large language models (LLMs) excel in most NLP tasks but also require expensive cloud servers for deployment due to their size, while smaller models that can be deployed on lower cost (e.g., edge) devices, tend to lag behind in terms of response quality. Therefore in this work we propose a hybrid inference approach which combines their respective strengths to save cost and maintain quality. Our approach uses a router that assigns queries to the small or large model based on the predicted query difficulty and the desired quality level. The desired quality level can be tuned dynamically at test time to seamlessly trade quality for cost as per the scenario requirements. In experiments our approach allows us to make up to 40% fewer calls to the large model, with no drop in response quality.
Rayleigh Quotient Graph Neural Networks for Graph-level Anomaly Detection
Venue: Conference ICLR 2024
Year: 2024

Graph-level anomaly detection has gained significant attention as it finds applications in various domains, such as cancer diagnosis and enzyme prediction. However, existing methods fail to capture the spectral properties of graph anomalies, resulting in unexplainable framework design and unsatisfying performance. In this paper, we re-investigate the spectral differences between anomalous and normal graphs. Our main observation shows a significant disparity in the accumulated spectral energy between these two classes. Moreover, we prove that the accumulated spectral energy of the graph signal can be represented by its Rayleigh Quotient, indicating that the Rayleigh Quotient is a driving factor behind the anomalous properties of graphs. Motivated by this, we propose Rayleigh Quotient Graph Neural Network (RQGNN), the first spectral GNN that explores the inherent spectral features of anomalous graphs for graph-level anomaly detection. Specifically, we introduce a novel framework with two components: the Rayleigh Quotient learning component (RQL) and Chebyshev Wavelet GNN with RQ-pooling (CWGNN-RQ). RQL explicitly captures the Rayleigh Quotient of graphs and CWGNN-RQ implicitly explores the spectral space of graphs. Extensive experiments on 10 real-world datasets show that RQGNN outperforms the best rival by 6.74% in Macro-F1 score and 1.44% in AUC, demonstrating the effectiveness of our framework. Our code is available at https://github.com/xydong127/RQGNN.
DreamLLM: Synergistic Multimodal Comprehension and Creation
Venue: Conference ICLR 2024
Year: 2024

This paper presents DreamLLM, a learning framework that first achieves versatile Multimodal Large Language Models (MLLMs) empowered with frequently overlooked synergy between multimodal comprehension and creation. DreamLLM operates on two fundamental principles. The first focuses on the generative modeling of both language and image posteriors by direct sampling in the raw multimodal space. This approach circumvents the limitations and information loss inherent to external feature extractors like CLIP, and a more thorough multimodal understanding is obtained. Second, DreamLLM fosters the generation of raw, interleaved documents, modeling both text and image contents, along with unstructured layouts. This allows DreamLLM to learn all conditional, marginal, and joint multimodal distributions effectively. As a result, DreamLLM is the first MLLM capable of generating free-form interleaved content. Comprehensive experiments highlight DreamLLM's superior performance as a zero-shot multimodal generalist, reaping from the enhanced learning synergy. Project page: https://dreamllm.github.io.
Toward Student-oriented Teacher Network Training for Knowledge Distillation
Venue: Conference ICLR 2024
Year: 2024

How to conduct teacher training for knowledge distillation is still an open problem. It has been widely observed that a best-performing teacher does not necessarily yield the best-performing student, suggesting a fundamental discrepancy between the current teacher training practice and the ideal teacher training strategy. To fill this gap, we explore the feasibility of training a teacher that is oriented toward student performance with empirical risk minimization (ERM). Our analyses are inspired by the recent findings that the effectiveness of knowledge distillation hinges on the teacher's capability to approximate the true label distribution of training inputs. We theoretically establish that the ERM minimizer can approximate the true label distribution of training data as long as the feature extractor of the learner network is Lipschitz continuous and is robust to feature transformations. In light of our theory, we propose a teacher training method SoTeacher which incorporates Lipschitz regularization and consistency regularization into ERM. Experiments on benchmark datasets using various knowledge distillation algorithms and teacher-student pairs confirm that SoTeacher can improve student accuracy consistently.
AlignDiff: Aligning Diverse Human Preferences via Behavior-Customisable Diffusion Model
Venue: Conference ICLR 2024
Year: 2024

Aligning agent behaviors with diverse human preferences remains a challenging problem in reinforcement learning (RL), owing to the inherent abstractness and mutability of human preferences. To address these issues, we propose AlignDiff, a novel framework that leverages RL from Human Feedback (RLHF) to quantify human preferences, covering abstractness, and utilizes them to guide diffusion planning for zero-shot behavior customizing, covering mutability. AlignDiff can accurately match user-customized behaviors and efficiently switch from one to another. To build the framework, we first establish the multi-perspective human feedback datasets, which contain comparisons for the attributes of diverse behaviors, and then train an attribute strength model to predict quantified relative strengths. After relabeling behavioral datasets with relative strengths, we proceed to train an attribute-conditioned diffusion model, which serves as a planner with the attribute strength model as a director for preference aligning at the inference phase. We evaluate AlignDiff on various locomotion tasks and demonstrate its superior performance on preference matching, switching, and covering compared to other baselines. Its capability of completing unseen downstream tasks under human instructions also showcases the promising potential for human-AI collaboration. More visualization videos are released on https://aligndiff.github.io/.
Rethinking the Power of Graph Canonization in Graph Representation Learning with Stability
Venue: Conference ICLR 2024
Year: 2024

The expressivity of Graph Neural Networks (GNNs) has been studied broadly in recent years to reveal the design principles for more powerful GNNs. Graph canonization is known as a typical approach to distinguish non-isomorphic graphs, yet rarely adopted when developing expressive GNNs. This paper proposes to maximize the expressivity of GNNs by graph canonization, then the power of such GNNs is studies from the perspective of model stability. A stable GNN will map similar graphs to close graph representations in the vectorial space, and the stability of GNNs is critical to generalize their performance to unseen graphs. We theoretically reveal the trade-off of expressivity and stability in graph-canonization-enhanced GNNs. Then we introduce a notion of universal graph canonization as the general solution to address the trade-off and characterize a widely applicable sufficient condition to solve the universal graph canonization. A comprehensive set of experiments demonstrates the effectiveness of the proposed method. In many popular graph benchmark datasets, graph canonization successfully enhances GNNs and provides highly competitive performance, indicating the capability and great potential of proposed method in general graph representation learning. In graph datasets where the sufficient condition holds, GNNs enhanced by universal graph canonization consistently outperform GNN baselines and successfully improve the SOTA performance up to $31\%$, providing the optimal solution to numerous challenging real-world graph analytical tasks like gene network representation learning in bioinformatics.
To Grok or not to Grok: Disentangling Generalization and Memorization on Corrupted Algorithmic Datasets
Venue: Conference ICLR 2024
Year: 2024

Robust generalization is a major challenge in deep learning, particularly when the number of trainable parameters is very large. In general, it is very difficult to know if the network has memorized a particular set of examples or understood the underlying rule (or both). Motivated by this challenge, we study an interpretable model where generalizing representations are understood analytically, and are easily distinguishable from the memorizing ones. Namely, we consider multi-layer perceptron (MLP) and Transformer architectures trained on modular arithmetic tasks, where ($ξ\cdot 100\%$) of labels are corrupted (\emph{i.e.} some results of the modular operations in the training set are incorrect). We show that (i) it is possible for the network to memorize the corrupted labels \emph{and} achieve $100\%$ generalization at the same time; (ii) the memorizing neurons can be identified and pruned, lowering the accuracy on corrupted data and improving the accuracy on uncorrupted data; (iii) regularization methods such as weight decay, dropout and BatchNorm force the network to ignore the corrupted data during optimization, and achieve $100\%$ accuracy on the uncorrupted dataset; and (iv) the effect of these regularization methods is (``mechanistically'') interpretable: weight decay and dropout force all the neurons to learn generalizing representations, while BatchNorm de-amplifies the output of memorizing neurons and amplifies the output of the generalizing ones. Finally, we show that in the presence of regularization, the training dynamics involves two consecutive stages: first, the network undergoes \emph{grokking} dynamics reaching high train \emph{and} test accuracy; second, it unlearns the memorizing representations, where the train accuracy suddenly jumps from $100\%$ to $100 (1-ξ)\%$.
Exploring the Limits of Semantic Image Compression at Micro-bits per Pixel
Venue: Conference ICLR 2024
Year: 2024

Traditional methods, such as JPEG, perform image compression by operating on structural information, such as pixel values or frequency content. These methods are effective to bitrates around one bit per pixel (bpp) and higher at standard image sizes. In contrast, text-based semantic compression directly stores concepts and their relationships using natural language, which has evolved with humans to efficiently represent these salient concepts. These methods can operate at extremely low bitrates by disregarding structural information like location, size, and orientation. In this work, we use GPT-4V and DALL-E3 from OpenAI to explore the quality-compression frontier for image compression and identify the limitations of current technology. We push semantic compression as low as 100 $μ$bpp (up to $10,000\times$ smaller than JPEG) by introducing an iterative reflection process to improve the decoded image. We further hypothesize this 100 $μ$bpp level represents a soft limit on semantic compression at standard image resolutions.
On the Role of Discrete Tokenization in Visual Representation Learning
Venue: Conference ICLR 2024
Year: 2024

In the realm of self-supervised learning (SSL), masked image modeling (MIM) has gained popularity alongside contrastive learning methods. MIM involves reconstructing masked regions of input images using their unmasked portions. A notable subset of MIM methodologies employs discrete tokens as the reconstruction target, but the theoretical underpinnings of this choice remain underexplored. In this paper, we explore the role of these discrete tokens, aiming to unravel their benefits and limitations. Building upon the connection between MIM and contrastive learning, we provide a comprehensive theoretical understanding on how discrete tokenization affects the model's generalization capabilities. Furthermore, we propose a novel metric named TCAS, which is specifically designed to assess the effectiveness of discrete tokens within the MIM framework. Inspired by this metric, we contribute an innovative tokenizer design and propose a corresponding MIM method named ClusterMIM. It demonstrates superior performance on a variety of benchmark datasets and ViT backbones. Code is available at https://github.com/PKU-ML/ClusterMIM.
How Does Unlabeled Data Provably Help Out-of-Distribution Detection?
Venue: Conference ICLR 2024
Year: 2024

Using unlabeled data to regularize the machine learning models has demonstrated promise for improving safety and reliability in detecting out-of-distribution (OOD) data. Harnessing the power of unlabeled in-the-wild data is non-trivial due to the heterogeneity of both in-distribution (ID) and OOD data. This lack of a clean set of OOD samples poses significant challenges in learning an optimal OOD classifier. Currently, there is a lack of research on formally understanding how unlabeled data helps OOD detection. This paper bridges the gap by introducing a new learning framework SAL (Separate And Learn) that offers both strong theoretical guarantees and empirical effectiveness. The framework separates candidate outliers from the unlabeled data and then trains an OOD classifier using the candidate outliers and the labeled ID data. Theoretically, we provide rigorous error bounds from the lens of separability and learnability, formally justifying the two components in our algorithm. Our theory shows that SAL can separate the candidate outliers with small error rates, which leads to a generalization guarantee for the learned OOD classifier. Empirically, SAL achieves state-of-the-art performance on common benchmarks, reinforcing our theoretical insights. Code is publicly available at https://github.com/deeplearning-wisc/sal.
Image2Sentence based Asymmetrical Zero-shot Composed Image Retrieval
Venue: Conference ICLR 2024
Year: 2024

The task of composed image retrieval (CIR) aims to retrieve images based on the query image and the text describing the users' intent. Existing methods have made great progress with the advanced large vision-language (VL) model in CIR task, however, they generally suffer from two main issues: lack of labeled triplets for model training and difficulty of deployment on resource-restricted environments when deploying the large vision-language model. To tackle the above problems, we propose Image2Sentence based Asymmetric zero-shot composed image retrieval (ISA), which takes advantage of the VL model and only relies on unlabeled images for composition learning. In the framework, we propose a new adaptive token learner that maps an image to a sentence in the word embedding space of VL model. The sentence adaptively captures discriminative visual information and is further integrated with the text modifier. An asymmetric structure is devised for flexible deployment, in which the lightweight model is adopted for the query side while the large VL model is deployed on the gallery side. The global contrastive distillation and the local alignment regularization are adopted for the alignment between the light model and the VL model for CIR task. Our experiments demonstrate that the proposed ISA could better cope with the real retrieval scenarios and further improve retrieval accuracy and efficiency.