OpenRaiser/Intern-Atlas huggingface dataset:
Challenges of Generating Structurally Diverse Graphs
Venue: Conference NeurIPS 2024
Year: 2024

For many graph-related problems, it can be essential to have a set of structurally diverse graphs. For instance, such graphs can be used for testing graph algorithms or their neural approximations. However, to the best of our knowledge, the problem of generating structurally diverse graphs has not been explored in the literature. In this paper, we fill this gap. First, we discuss how to define diversity for a set of graphs, why this task is non-trivial, and how one can choose a proper diversity measure. Then, for a given diversity measure, we propose and compare several algorithms optimizing it: we consider approaches based on standard random graph models, local graph optimization, genetic algorithms, and neural generative models. We show that it is possible to significantly improve diversity over basic random graph generators. Additionally, our analysis of generated graphs allows us to better understand the properties of graph distances: depending on which diversity measure is used for optimization, the obtained graphs may possess very different structural properties which gives a better understanding of the graph distance underlying the diversity measure.
The Price of Implicit Bias in Adversarially Robust Generalization
Venue: Conference NeurIPS 2024
Year: 2024

We study the implicit bias of optimization in robust empirical risk minimization (robust ERM) and its connection with robust generalization. In classification settings under adversarial perturbations with linear models, we study what type of regularization should ideally be applied for a given perturbation set to improve (robust) generalization. We then show that the implicit bias of optimization in robust ERM can significantly affect the robustness of the model and identify two ways this can happen; either through the optimization algorithm or the architecture. We verify our predictions in simulations with synthetic data and experimentally study the importance of implicit bias in robust ERM with deep neural networks.
From News to Forecast: Integrating Event Analysis in LLM-Based Time Series Forecasting with Reflection
Venue: Conference NeurIPS 2024
Year: 2024

This paper introduces a novel approach that leverages Large Language Models (LLMs) and Generative Agents to enhance time series forecasting by reasoning across both text and time series data. With language as a medium, our method adaptively integrates social events into forecasting models, aligning news content with time series fluctuations to provide richer insights. Specifically, we utilize LLM-based agents to iteratively filter out irrelevant news and employ human-like reasoning to evaluate predictions. This enables the model to analyze complex events, such as unexpected incidents and shifts in social behavior, and continuously refine the selection logic of news and the robustness of the agent's output. By integrating selected news events with time series data, we fine-tune a pre-trained LLM to predict sequences of digits in time series. The results demonstrate significant improvements in forecasting accuracy, suggesting a potential paradigm shift in time series forecasting through the effective utilization of unstructured news data.
Vision-Language Models are Strong Noisy Label Detectors
Venue: Conference NeurIPS 2024
Year: 2024

Recent research on fine-tuning vision-language models has demonstrated impressive performance in various downstream tasks. However, the challenge of obtaining accurately labeled data in real-world applications poses a significant obstacle during the fine-tuning process. To address this challenge, this paper presents a Denoising Fine-Tuning framework, called DeFT, for adapting vision-language models. DeFT utilizes the robust alignment of textual and visual features pre-trained on millions of auxiliary image-text pairs to sieve out noisy labels. The proposed framework establishes a noisy label detector by learning positive and negative textual prompts for each class. The positive prompt seeks to reveal distinctive features of the class, while the negative prompt serves as a learnable threshold for separating clean and noisy samples. We employ parameter-efficient fine-tuning for the adaptation of a pre-trained visual encoder to promote its alignment with the learned textual prompts. As a general framework, DeFT can seamlessly fine-tune many pre-trained models to downstream tasks by utilizing carefully selected clean samples. Experimental results on seven synthetic and real-world noisy datasets validate the effectiveness of DeFT in both noisy label detection and image classification.
Teach Better or Show Smarter? On Instructions and Exemplars in Automatic Prompt Optimization
Venue: Conference NeurIPS 2024
Year: 2024

Large language models have demonstrated remarkable capabilities, but their performance is heavily reliant on effective prompt engineering. Automatic prompt optimization (APO) methods are designed to automate this and can be broadly categorized into those targeting instructions (instruction optimization, IO) vs. those targeting exemplars (exemplar optimization, EO). Despite their shared objective, these have evolved rather independently, with IO receiving more research attention recently. This paper seeks to bridge this gap by comprehensively comparing the performance of representative IO and EO techniques both isolation and combination on a diverse set of challenging tasks. Our findings reveal that intelligently reusing model-generated input-output pairs obtained from evaluating prompts on the validation set as exemplars, consistently improves performance on top of IO methods but is currently under-investigated. We also find that despite the recent focus on IO, how we select exemplars can outweigh how we optimize instructions, with EO strategies as simple as random search outperforming state-of-the-art IO methods with seed instructions without any optimization. Moreover, we observe a synergy between EO and IO, with optimal combinations surpassing the individual contributions. We conclude that studying exemplar optimization both as a standalone method and its optimal combination with instruction optimization remain a crucial aspect of APO and deserve greater consideration in future research, even in the era of highly capable instruction-following models.
Algorithmic progress in language models
Venue: Conference NeurIPS 2024
Year: 2024

We investigate the rate at which algorithms for pre-training language models have improved since the advent of deep learning. Using a dataset of over 200 language model evaluations on Wikitext and Penn Treebank spanning 2012-2023, we find that the compute required to reach a set performance threshold has halved approximately every 8 months, with a 95% confidence interval of around 5 to 14 months, substantially faster than hardware gains per Moore's Law. We estimate augmented scaling laws, which enable us to quantify algorithmic progress and determine the relative contributions of scaling models versus innovations in training algorithms. Despite the rapid pace of algorithmic progress and the development of new architectures such as the transformer, our analysis reveals that the increase in compute made an even larger contribution to overall performance improvements over this time period. Though limited by noisy benchmark data, our analysis quantifies the rapid progress in language modeling, shedding light on the relative contributions from compute and algorithms.
One Sample Fits All: Approximating All Probabilistic Values Simultaneously and Efficiently
Venue: Conference NeurIPS 2024
Year: 2024

The concept of probabilistic values, such as Beta Shapley values and weighted Banzhaf values, has gained recent attention in applications like feature attribution and data valuation. However, exact computation of these values is often exponentially expensive, necessitating approximation techniques. Prior research has shown that the choice of probabilistic values significantly impacts downstream performance, with no universally superior option. Consequently, one may have to approximate multiple candidates and select the best-performing one. Although there have been many efforts to develop efficient estimators, none are intended to approximate all probabilistic values both simultaneously and efficiently. In this work, we embark on the first exploration of achieving this goal. Adhering to the principle of maximum sample reuse, we propose a one-sample-fits-all framework parameterized by a sampling vector to approximate intermediate terms that can be converted to any probabilistic value without amplifying scalars. Leveraging the concept of $ (ε, δ) $-approximation, we theoretically identify a key formula that effectively determines the convergence rate of our framework. By optimizing the sampling vector using this formula, we obtain i) a one-for-all estimator that achieves the currently best time complexity for all probabilistic values on average, and ii) a faster generic estimator with the sampling vector optimally tuned for each probabilistic value. Particularly, our one-for-all estimator achieves the fastest convergence rate on Beta Shapley values, including the well-known Shapley value, both theoretically and empirically. Finally, we establish a connection between probabilistic values and the least square regression used in (regularized) datamodels, showing that our one-for-all estimator can solve a family of datamodels simultaneously.
Forgetting, Ignorance or Myopia: Revisiting Key Challenges in Online Continual Learning
Venue: Conference NeurIPS 2024
Year: 2024

Online continual learning requires the models to learn from constant, endless streams of data. While significant efforts have been made in this field, most were focused on mitigating the catastrophic forgetting issue to achieve better classification ability, at the cost of a much heavier training workload. They overlooked that in real-world scenarios, e.g., in high-speed data stream environments, data do not pause to accommodate slow models. In this paper, we emphasize that model throughput -- defined as the maximum number of training samples that a model can process within a unit of time -- is equally important. It directly limits how much data a model can utilize and presents a challenging dilemma for current methods. With this understanding, we revisit key challenges in OCL from both empirical and theoretical perspectives, highlighting two critical issues beyond the well-documented catastrophic forgetting: Model's ignorance: the single-pass nature of OCL challenges models to learn effective features within constrained training time and storage capacity, leading to a trade-off between effective learning and model throughput; Model's myopia: the local learning nature of OCL on the current task leads the model to adopt overly simplified, task-specific features and excessively sparse classifier, resulting in the gap between the optimal solution for the current task and the global objective. To tackle these issues, we propose the Non-sparse Classifier Evolution framework (NsCE) to facilitate effective global discriminative feature learning with minimal time cost. NsCE integrates non-sparse maximum separation regularization and targeted experience replay techniques with the help of pre-trained models, enabling rapid acquisition of new globally discriminative features.
Sample and Computationally Efficient Robust Learning of Gaussian Single-Index Models
Venue: Conference NeurIPS 2024
Year: 2024

A single-index model (SIM) is a function of the form $σ(\mathbf{w}^{\ast} \cdot \mathbf{x})$, where $σ: \mathbb{R} \to \mathbb{R}$ is a known link function and $\mathbf{w}^{\ast}$ is a hidden unit vector. We study the task of learning SIMs in the agnostic (a.k.a. adversarial label noise) model with respect to the $L^2_2$-loss under the Gaussian distribution. Our main result is a sample and computationally efficient agnostic proper learner that attains $L^2_2$-error of $O(\mathrm{OPT})+ε$, where $\mathrm{OPT}$ is the optimal loss. The sample complexity of our algorithm is $\tilde{O}(d^{\lceil k^{\ast}/2\rceil}+d/ε)$, where $k^{\ast}$ is the information-exponent of $σ$ corresponding to the degree of its first non-zero Hermite coefficient. This sample bound nearly matches known CSQ lower bounds, even in the realizable setting. Prior algorithmic work in this setting had focused on learning in the realizable case or in the presence of semi-random noise. Prior computationally efficient robust learners required significantly stronger assumptions on the link function.
Towards Unsupervised Model Selection for Domain Adaptive Object Detection
Venue: Conference NeurIPS 2024
Year: 2024

Evaluating the performance of deep models in new scenarios has drawn increasing attention in recent years. However, while it is possible to collect data from new scenarios, the annotations are not always available. Existing DAOD methods often rely on validation or test sets on the target domain for model selection, which is impractical in real-world applications. In this paper, we propose a novel unsupervised model selection approach for domain adaptive object detection, which is able to select almost the optimal model for the target domain without using any target labels. Our approach is based on the flat minima principle, i,e., models located in the flat minima region in the parameter space usually exhibit excellent generalization ability. However, traditional methods require labeled data to evaluate how well a model is located in the flat minima region, which is unrealistic for the DAOD task. Therefore, we design a Detection Adaptation Score (DAS) approach to approximately measure the flat minima without using target labels. We show via a generalization bound that the flatness can be deemed as model variance, while the minima depend on the domain distribution distance for the DAOD task. Accordingly, we propose a Flatness Index Score (FIS) to assess the flatness by measuring the classification and localization fluctuation before and after perturbations of model parameters and a Prototypical Distance Ratio (PDR) score to seek the minima by measuring the transferability and discriminability of the models. In this way, the proposed DAS approach can effectively evaluate the model generalization ability on the target domain. We have conducted extensive experiments on various DAOD benchmarks and approaches, and the experimental results show that the proposed DAS correlates well with the performance of DAOD models and can be used as an effective tool for model selection after training.
Where Do Large Learning Rates Lead Us?
Venue: Conference NeurIPS 2024
Year: 2024

It is generally accepted that starting neural networks training with large learning rates (LRs) improves generalization. Following a line of research devoted to understanding this effect, we conduct an empirical study in a controlled setting focusing on two questions: 1) how large an initial LR is required for obtaining optimal quality, and 2) what are the key differences between models trained with different LRs? We discover that only a narrow range of initial LRs slightly above the convergence threshold lead to optimal results after fine-tuning with a small LR or weight averaging. By studying the local geometry of reached minima, we observe that using LRs from this optimal range allows for the optimization to locate a basin that only contains high-quality minima. Additionally, we show that these initial LRs result in a sparse set of learned features, with a clear focus on those most relevant for the task. In contrast, starting training with too small LRs leads to unstable minima and attempts to learn all features simultaneously, resulting in poor generalization. Conversely, using initial LRs that are too large fails to detect a basin with good solutions and extract meaningful patterns from the data.
Mixture of Nested Experts: Adaptive Processing of Visual Tokens
Venue: Conference NeurIPS 2024
Year: 2024

The visual medium (images and videos) naturally contains a large amount of information redundancy, thereby providing a great opportunity for leveraging efficiency in processing. While Vision Transformer (ViT) based models scale effectively to large data regimes, they fail to capitalize on this inherent redundancy, leading to higher computational costs. Mixture of Experts (MoE) networks demonstrate scalability while maintaining same inference-time costs, but they come with a larger parameter footprint. We present Mixture of Nested Experts (MoNE), which utilizes a nested structure for experts, wherein individual experts fall on an increasing compute-accuracy curve. Given a compute budget, MoNE learns to dynamically choose tokens in a priority order, and thus redundant tokens are processed through cheaper nested experts. Using this framework, we achieve equivalent performance as the baseline models, while reducing inference time compute by over two-fold. We validate our approach on standard image and video datasets - ImageNet-21K, Kinetics400, and Something-Something-v2. We further highlight MoNE$'$s adaptability by showcasing its ability to maintain strong performance across different inference-time compute budgets on videos, using only a single trained model.
Unified Domain Generalization and Adaptation for Multi-View 3D Object Detection
Venue: Conference NeurIPS 2024
Year: 2024

Recent advances in 3D object detection leveraging multi-view cameras have demonstrated their practical and economical value in various challenging vision tasks. However, typical supervised learning approaches face challenges in achieving satisfactory adaptation toward unseen and unlabeled target datasets (\ie, direct transfer) due to the inevitable geometric misalignment between the source and target domains. In practice, we also encounter constraints on resources for training models and collecting annotations for the successful deployment of 3D object detectors. In this paper, we propose Unified Domain Generalization and Adaptation (UDGA), a practical solution to mitigate those drawbacks. We first propose Multi-view Overlap Depth Constraint that leverages the strong association between multi-view, significantly alleviating geometric gaps due to perspective view changes. Then, we present a Label-Efficient Domain Adaptation approach to handle unfamiliar targets with significantly fewer amounts of labels (\ie, 1$\%$ and 5$\%)$, while preserving well-defined source knowledge for training efficiency. Overall, UDGA framework enables stable detection performance in both source and target domains, effectively bridging inevitable domain gaps, while demanding fewer annotations. We demonstrate the robustness of UDGA with large-scale benchmarks: nuScenes, Lyft, and Waymo, where our framework outperforms the current state-of-the-art methods.
GrounDiT: Grounding Diffusion Transformers via Noisy Patch Transplantation
Venue: Conference NeurIPS 2024
Year: 2024

We introduce GrounDiT, a novel training-free spatial grounding technique for text-to-image generation using Diffusion Transformers (DiT). Spatial grounding with bounding boxes has gained attention for its simplicity and versatility, allowing for enhanced user control in image generation. However, prior training-free approaches often rely on updating the noisy image during the reverse diffusion process via backpropagation from custom loss functions, which frequently struggle to provide precise control over individual bounding boxes. In this work, we leverage the flexibility of the Transformer architecture, demonstrating that DiT can generate noisy patches corresponding to each bounding box, fully encoding the target object and allowing for fine-grained control over each region. Our approach builds on an intriguing property of DiT, which we refer to as semantic sharing. Due to semantic sharing, when a smaller patch is jointly denoised alongside a generatable-size image, the two become semantic clones. Each patch is denoised in its own branch of the generation process and then transplanted into the corresponding region of the original noisy image at each timestep, resulting in robust spatial grounding for each bounding box. In our experiments on the HRS and DrawBench benchmarks, we achieve state-of-the-art performance compared to previous training-free approaches.
Reconstruction of Manipulated Garment with Guided Deformation Prior
Venue: Conference NeurIPS 2024
Year: 2024

Modeling the shape of garments has received much attention, but most existing approaches assume the garments to be worn by someone, which constrains the range of shapes they can assume. In this work, we address shape recovery when garments are being manipulated instead of worn, which gives rise to an even larger range of possible shapes. To this end, we leverage the implicit sewing patterns (ISP) model for garment modeling and extend it by adding a diffusion-based deformation prior to represent these shapes. To recover 3D garment shapes from incomplete 3D point clouds acquired when the garment is folded, we map the points to UV space, in which our priors are learned, to produce partial UV maps, and then fit the priors to recover complete UV maps and 2D to 3D mappings. Experimental results demonstrate the superior reconstruction accuracy of our method compared to previous ones, especially when dealing with large non-rigid deformations arising from the manipulations.
Navigating Chemical Space with Latent Flows
Venue: Conference NeurIPS 2024
Year: 2024

Recent progress of deep generative models in the vision and language domain has stimulated significant interest in more structured data generation such as molecules. However, beyond generating new random molecules, efficient exploration and a comprehensive understanding of the vast chemical space are of great importance to molecular science and applications in drug design and materials discovery. In this paper, we propose a new framework, ChemFlow, to traverse chemical space through navigating the latent space learned by molecule generative models through flows. We introduce a dynamical system perspective that formulates the problem as learning a vector field that transports the mass of the molecular distribution to the region with desired molecular properties or structure diversity. Under this framework, we unify previous approaches on molecule latent space traversal and optimization and propose alternative competing methods incorporating different physical priors. We validate the efficacy of ChemFlow on molecule manipulation and single- and multi-objective molecule optimization tasks under both supervised and unsupervised molecular discovery settings. Codes and demos are publicly available on GitHub at https://github.com/garywei944/ChemFlow.