ICML 2024 论文列表

Online Bayesian bipartite matching is a central problem in digital marketplaces and exchanges, including advertising, crowdsourcing, ridesharing, and kidney exchange. We introduce a graph neural network (GNN) approach that emulates the problem's combinatorially-complex optimal online algorithm, which selects actions (e.g., which nodes to match) by computing each action's *value-to-go (VTG)*—the expected weight of the final matching if the algorithm takes that action, then acts optimally in the future. We train a GNN to estimate VTG and show empirically that this GNN returns high-weight matchings across a variety of tasks. Moreover, we identify a common family of graph distributions in spatial crowdsourcing applications, such as rideshare, under which VTG can be efficiently approximated by aggregating information within local neighborhoods in the graphs. This structure matches the local behavior of GNNs, providing theoretical justification for our approach.

We investigate the out-of-domain generalization of random feature (RF) models and Transformers. We first prove that in the `generalization on the unseen (GOTU)' setting, where training data is fully seen in some part of the domain but testing is made on another part, and for RF models in the small feature regime, the convergence takes place to interpolators of minimal degree as in the Boolean case (Abbe et al., 2023). We then consider the sparse target regime and explain how this regime relates to the small feature regime, but with a different regularization term that can alter the picture in the non-Boolean case. We show two different outcomes for the sparse regime with q-ary data tokens: (1) if the data is embedded with roots of unities, then a min-degree interpolator is learned like in the Boolean case for RF models, (2) if the data is not embedded as such, e.g., simply as integers, then RF models and Transformers may not learn minimal degree interpolators. This shows that the Boolean setting and its roots of unities generalization are special cases where the minimal degree interpolator offers a rare characterization of how learning takes place. For more general integer and real-valued settings, a more nuanced picture remains to be fully characterized.

We examine both the manifold hypothesis (Bengio et al., 2013) and the union of manifold hypothesis (Brown et al., 2023), and argue that, in contrast to these hypotheses, the local intrinsic dimension varies from point to point even in the same connected component. We propose an alternative CW complex hypothesis that image data is distributed in ``manifolds with skeletons". We support the hypothesis through visualization of distributions of image data of random geometric objects, as well as by introducing and testing a criterion on natural image datasets. One motivation of our work is to explain why diffusion models have difficulty generating accurate higher dimensional details such as human hands. Under the CW complex hypothesis and with both theoretical and empirical evidences, we provide an interpretation that the mixture of higher and lower dimensional components in data obstructs diffusion models from efficient learning.

The growing use of machine learning (ML) has raised concerns that an ML model may reveal private information about an individual who has contributed to the training dataset. To prevent leakage of sensitive data, we consider using differentially- private (DP), synthetic training data instead of real training data to train an ML model. A key desirable property of synthetic data is its ability to preserve the low-order marginals of the original distribution. Our main contribution comprises novel upper and lower bounds on the excess empirical risk of linear models trained on such synthetic data, for continuous and Lipschitz loss functions. We perform extensive experimentation alongside our theoretical results.

Recent research has focused on weight sparsity in deep neural network training to reduce FLOPs, aiming for improved efficiency (test accuracy w.r.t training FLOPs). However, sparse weight training often compromises accuracy, requiring extended training schedules to attain the accuracy of dense models. In contrast, our approach, Sparse Iso-FLOP Transformations (Sparse-IFT), uses sparsity to improve accuracy while maintaining dense model FLOPs. Using a single hyperparameter (i.e., the sparsity level), Sparse-IFTs efficiently replace dense layers, expanding the search space for optimal sparse masks. In addition, dynamic sparse training (DST) with Sparse-IFT models effectively navigate this larger sparse mask-weight space, which is evidenced by a spectral analysis using Ramanujan graph properties. Our study reveals a robust correlation among mask topology, weights, and final performance. Notably, without adjusting any training hyperparameters, replacing dense layers with Sparse-IFT yields significant improvements, such as a +3.5% boost for ResNet-18 on ImageNet and +0.9% for GPT-3 Small on the Open LLM leaderboard. To the best of our knowledge, this is the first work to demonstrate the use of sparsity for improving the accuracy of dense models through a set of simple-to-use sparse transformations. Code is available at: https://github.com/CerebrasResearch/Sparse-IFT.

Pre-training has been investigated to improve the efficiency and performance of training neural operators in data-scarce settings. However, it is largely in its infancy due to the inherent complexity and diversity, such as long trajectories, multiple scales and varying dimensions of partial differential equations (PDEs) data. In this paper, we present a new auto-regressive denoising pre-training strategy, which allows for more stable and efficient pre-training on PDE data and generalizes to various downstream tasks. Moreover, by designing a flexible and scalable model architecture based on Fourier attention, we can easily scale up the model for large-scale pre-training. We train our PDE foundation model with up to 0.5B parameters on 10+ PDE datasets with more than 100k trajectories. Extensive experiments show that we achieve SOTA on these benchmarks and validate the strong generalizability of our model to significantly enhance performance on diverse downstream PDE tasks like 3D data.

Computational fluid dynamics (CFD) simulation is an irreplaceable modelling step in many engineering designs, but it is often computationally expensive. Some graph neural network (GNN)-based CFD methods have been proposed. However, the current methods inherit the weakness of traditional numerical simulators, as well as ignore the cell characteristics in the mesh used in the finite volume method, a common method in practical CFD applications. Specifically, the input nodes in these GNN methods have very limited information about any object immersed in the simulation domain and its surrounding environment. Also, the cell characteristics of the mesh such as cell volume, face surface area, and face centroid are not included in the message-passing operations in the GNN methods. To address these weaknesses, this work proposes two novel geometric representations: Shortest Vector (SV) and Directional Integrated Distance (DID). Extracted from the mesh, the SV and DID provide global geometry perspective to each input node, thus removing the need to collect this information through message-passing. This work also introduces the use of Finite Volume Features (FVF) in the graph convolutions as node and edge attributes, enabling its message-passing operations to adjust to different nodes. Finally, this work is the first to demonstrate how residual training, with the availability of low-resolution data, can be adopted to improve the flow field prediction accuracy. Experimental results on two datasets with five different state-of-the-art GNN methods for CFD indicate that SV, DID, FVF and residual training can effectively reduce the predictive error of current GNN-based methods by as much as 41%. Our codes and datasets are available at https://github.com/toggled/FvFGeo.

Stochastic Rising Bandits (SRBs) model sequential decision-making problems in which the expected reward of the available options increases every time they are selected. This setting captures a wide range of scenarios in which the available options are learning entities whose performance improves (in expectation) over time (e.g., online best model selection). While previous works addressed the regret minimization problem, this paper focuses on the fixed-budget Best Arm Identification (BAI) problem for SRBs. In this scenario, given a fixed budget of rounds, we are asked to provide a recommendation about the best option at the end of the identification process. We propose two algorithms to tackle the above-mentioned setting, namely R-UCBE, which resorts to a UCB-like approach, and R-SR, which employs a successive reject procedure. Then, we prove that, with a sufficiently large budget, they provide guarantees on the probability of properly identifying the optimal option at the end of the learning process and on the simple regret. Furthermore, we derive a lower bound on the error probability, matched by our R-SR (up to constants), and illustrate how the need for a sufficiently large budget is unavoidable in the SRB setting. Finally, we numerically validate the proposed algorithms in both synthetic and realistic environments.

Training a modern machine learning architecture on a new task requires extensive learning-rate tuning, which comes at a high computational cost. Here we develop new Polyak-type adaptive learning rates that can be used on top of any momentum method, and require less tuning to perform well. We first develop MoMo, a **Mo**mentum **Mo**del based adaptive learning rate for SGD-M (stochastic gradient descent with momentum). MoMo uses momentum estimates of the batch losses and gradients sampled at each iteration to build a model of the loss function. Our model also makes use of any known lower bound of the loss function by using truncation, e.g. most losses are lower-bounded by zero. The models is then approximately minimized at each iteration to compute the next step. We show how MoMo can be used in combination with any momentum-based method, and showcase this by developing MoMo-Adam - which is Adam with our new model-based adaptive learning rate. We show that MoMo attains a $\mathcal{O}(1/\sqrt{K})$ convergence rate for convex problems with interpolation, needing knowledge of no problem-specific quantities other than the optimal value. Additionally, for losses with unknown lower bounds, we develop on-the-fly estimates of a lower bound, that are incorporated in our model. We demonstrate that MoMo and MoMo-Adam improve over SGD-M and Adam in terms of robustness to hyperparameter tuning for training image classifiers on MNIST, CIFAR, and Imagenet, for recommender systems on the Criteo dataset, for a transformer model on the translation task IWSLT14, and for a diffusion model.

Amortized variational inference is an often employed framework in simulation-based inference that produces a posterior approximation that can be rapidly computed given any new observation. Unfortunately, there are few guarantees about the quality of these approximate posteriors. We propose Conformalized Amortized Neural Variational Inference (CANVI), a procedure that is scalable, easily implemented, and provides guaranteed marginal coverage. Given a collection of candidate amortized posterior approximators, CANVI constructs conformalized predictors based on each candidate, compares the predictors using a metric known as predictive efficiency, and returns the most efficient predictor. CANVI ensures that the resulting predictor constructs regions that contain the truth with a user-specified level of probability. CANVI is agnostic to design decisions in formulating the candidate approximators and only requires access to samples from the forward model, permitting its use in likelihood-free settings. We prove lower bounds on the predictive efficiency of the regions produced by CANVI and explore how the quality of a posterior approximation relates to the predictive efficiency of prediction regions based on that approximation. Finally, we demonstrate the accurate calibration and high predictive efficiency of CANVI on a suite of simulation-based inference benchmark tasks and an important scientific task: analyzing galaxy emission spectra.

Learning a universal policy across different robot morphologies can significantly improve learning efficiency and enable zero-shot generalization to unseen morphologies. However, learning a highly performant universal policy requires sophisticated architectures like transformers (TF) that have larger memory and computational cost than simpler multi-layer perceptrons (MLP). To achieve both good performance like TF and high efficiency like MLP at inference time, we propose HyperDistill, which consists of: (1) A morphology-conditioned hypernetwork (HN) that generates robot-wise MLP policies, and (2) A policy distillation approach that is essential for successful training. We show that on UNIMAL, a benchmark with hundreds of diverse morphologies, HyperDistill performs as well as a universal TF teacher policy on both training and unseen test robots, but reduces model size by 6-14 times, and computational cost by 67-160 times in different environments. Our analysis attributes the efficiency advantage of HyperDistill at inference time to knowledge decoupling, i.e., the ability to decouple inter-task and intra-task knowledge, a general principle that could also be applied to improve inference efficiency in other domains. The code is publicly available at https://github.com/MasterXiong/Universal-Morphology-Control.

In real-world continual learning (CL) scenarios, tasks often exhibit intricate and unpredictable semantic shifts, posing challenges for *fixed* prompt management strategies which are tailored to only handle semantic shifts of *uniform* degree (i.e., uniformly mild or uniformly abrupt). To address this limitation, we propose an *adaptive* prompting approach that effectively accommodates semantic shifts of *varying* degree where mild and abrupt shifts are mixed. AdaPromptCL employs the assign-and-refine semantic grouping mechanism that dynamically manages prompt groups in accordance with the semantic similarity between tasks, enhancing the quality of grouping through continuous refinement. Our experiment results demonstrate that AdaPromptCL outperforms existing prompting methods by up to 21.3%, especially in the benchmark datasets with diverse semantic shifts between tasks.

The increasing complexity of foundational models underscores the necessity for explainability, particularly for fine-tuning, the most widely used training method for adapting models to downstream tasks. Instance attribution, one type of explanation, attributes the model prediction to each training example by an instance score. However, the robustness of instance scores, specifically towards dataset resampling, has been overlooked. To bridge this gap, we propose a notion of robustness on the sign of the instance score. We theoretically and empirically demonstrate that the popular leave-one-out-based methods lack robustness, while the Shapley value behaves significantly better, but at a higher computational cost. Accordingly, we introduce an efficient fine-tuning-free approximation of the Shapley value (FreeShap) for instance attribution based on the neural tangent kernel. We empirically demonstrate that FreeShap outperforms other methods for instance attribution and other data-centric applications such as data removal, data selection, and wrong label detection, and further generalize our scale to large language models (LLMs). Our code is available at https://github.com/JTWang2000/FreeShap.

We study the algorithmic problem of sparse mean estimation in the presence of adversarial outliers. Specifically, the algorithm observes a *corrupted* set of samples from $\mathcal{N}(\mu,\mathbf{I}_d)$, where the unknown mean $\mu \in \mathbb{R}^d$ is constrained to be $k$-sparse. A series of prior works has developed efficient algorithms for robust sparse mean estimation with sample complexity $\mathrm{poly}(k,\log d, 1/\epsilon)$ and runtime $d^2 \mathrm{poly}(k,\log d,1/\epsilon)$, where $\epsilon$ is the fraction of contamination. In particular, the fastest runtime of existing algorithms is quadratic in the dimension, which can be prohibitive in high dimensions. This quadratic barrier in the runtime stems from the reliance of these algorithms on the sample covariance matrix, which is of size $d^2$. Our main contribution is an algorithm for robust sparse mean estimation which runs in _subquadratic_ time using $\mathrm{poly}(k,\log d,1/\epsilon)$ samples. Our results build on algorithmic advances in detecting weak correlations, a generalized version of the light-bulb problem by Valiant (2015).

In recent years many methods have been developed to understand the internal workings of neural networks, often by describing the function of individual neurons in the model. However, these methods typically only focus on explaining the very highest activations of a neuron. In this paper we show this is not sufficient, and that the highest activation range is only responsible for a very small percentage of the neuron's causal effect. In addition, inputs causing lower activations are often very different and can't be reliably predicted by only looking at high activations. We propose that neurons should instead be understood as a linear combination of concepts, and develop an efficient method for producing these linear explanations. In addition, we show how to automatically evaluate description quality using simulation, i.e. predicting neuron activations on unseen inputs in vision setting.

In-Context Learning (ICL) is the ability of Large Language Models (LLMs) to perform new tasks when conditioned on prompts comprising a few task examples. However, ICL performance can be critically sensitive to the choice of examples. To dynamically select the best examples for every test input, we propose Example Gisting, a novel approach for training example encoders through supervised finetuning with an attention bottleneck between the inputs and outputs. These gist models form the basis for GistScore, a novel metric for scoring and selecting informative examples. Further, we experiment with two variations: (1) finetuning gist models for each dataset and (2) multi-task training a single model on a large collection of datasets. The latter can be used for new tasks out-of-the-box, enabling a training-free ICL pipeline. Evaluations with 21 datasets spanning 9 tasks and 8 diverse LLMs show that our fine-tuned models get state-of-the-art ICL performance with over 20% absolute gain over off-the-shelf retrievers and 5% over the best prior methods. Further, our multi-task model generalizes well to new tasks, datasets, and prompt templates. Selection using this model matches or outperforms prior methods while being three orders of magnitude faster than the strongest training-free baseline.

Recent advances in diffusion models attempt to handle conditional generative tasks by utilizing a differentiable loss function for guidance without the need for additional training. While these methods achieved certain success, they often compromise on sample quality and require small guidance step sizes, leading to longer sampling processes. This paper reveals that the fundamental issue lies in the manifold deviation during the sampling process when loss guidance is employed. We theoretically show the existence of manifold deviation by establishing a certain lower bound for the estimation error of the loss guidance. To mitigate this problem, we propose Diffusion with Spherical Gaussian constraint (DSG), drawing inspiration from the concentration phenomenon in high-dimensional Gaussian distributions. DSG effectively constrains the guidance step within the intermediate data manifold through optimization and enables the use of larger guidance steps. Furthermore, we present a closed-form solution for DSG denoising with the Spherical Gaussian constraint. Notably, DSG can seamlessly integrate as a plugin module within existing training-free conditional diffusion methods. Implementing DSG merely involves a few lines of additional code with almost no extra computational overhead, yet it leads to significant performance improvements. Comprehensive experimental results in various conditional generation tasks validate the superiority and adaptability of DSG in terms of both sample quality and time efficiency.

Semi-supervised Learning (SSL) has shown remarkable success in applications with limited supervision. However, due to the scarcity of labels in the training process, SSL algorithms are known to be impaired by the lack of proper model selection, as splitting a validation set will further reduce the limited labeled data, and the size of the validation set could be too small to provide a reliable indication to the generalization error. Therefore, we seek alternatives that do not rely on validation data to probe the generalization performance of SSL models. Specifically, we find that the distinct margin distribution in SSL can be effectively utilized in conjunction with the model's spectral complexity, to provide a non-vacuous indication of the generalization error. Built upon this, we propose a novel model selection method, specifically tailored for SSL, known as **S**pectral-normalized **La**beled-margin **M**inimization (SLAM). We prove that the model selected by SLAM has upper-bounded differences w.r.t. the best model within the search space. In addition, comprehensive experiments showcase that SLAM can achieve significant improvements compared to its counterparts, verifying its efficacy from both theoretical and empirical standpoints.

Auction games have been widely used in plenty of trading environments such as online advertising and real estate. The complexity of real-world scenarios, characterized by diverse auction mechanisms and bidder asymmetries, poses significant challenges in efficiently solving for equilibria. Traditional learning approaches often face limitations due to their specificity to certain settings and high resource demands. Addressing this, we introduce *Auctionformer*, an efficient transformer-based method to solve equilibria of diverse auctions in a unified framework. Leveraging the flexible tokenization schemes, Auctionformer translates varying auction games into a standard token series, making use of renowned Transformer architectures. Moreover, we employ Nash error as the loss term, sidestepping the need for underlying equilibrium solutions and enabling efficient training and inference. Furthermore, a few-shot framework supports adaptability to new mechanisms, reinforced by a self-supervised fine-tuning approach. Extensive experimental results affirm the superior performance of Auctionformer over contemporary methods, heralding its potential for broad real-world applications.