NeurIPS 2023 论文列表

Collaborative learning techniques have the potential to enable training machine learning models that are superior to models trained on a single entity’s data. However, in many cases, potential participants in such collaborative schemes are competitors on a downstream task, such as firms that each aim to attract customers by providing the best recommendations. This can incentivize dishonest updates that damage other participants' models, potentially undermining the benefits of collaboration. In this work, we formulate a game that models such interactions and study two learning tasks within this framework: single-round mean estimation and multi-round SGD on strongly-convex objectives. For a natural class of player actions, we show that rational clients are incentivized to strongly manipulate their updates, preventing learning. We then propose mechanisms that incentivize honest communication and ensure learning quality comparable to full cooperation. Lastly, we empirically demonstrate the effectiveness of our incentive scheme on a standard non-convex federated learning benchmark. Our work shows that explicitly modeling the incentives and actions of dishonest clients, rather than assuming them malicious, can enable strong robustness guarantees for collaborative learning.

The excellent generative capabilities of text-to-image diffusion models suggest they learn informative representations of image-text data. However, what knowledge their representations capture is not fully understood, and they have not been thoroughly explored on downstream tasks. We investigate diffusion models by proposing a method for evaluating them as zero-shot classifiers. The key idea is using a diffusion model's ability to denoise a noised image given a text description of a label as a proxy for that label's likelihood. We apply our method to Stable Diffusion and Imagen, using it to probe fine-grained aspects of the models' knowledge and comparing them with CLIP's zero-shot abilities. They perform competitively with CLIP on a wide range of zero-shot image classification datasets. Additionally, they achieve state-of-the-art results on shape/texture bias tests and can successfully perform attribute binding while CLIP cannot. Although generative pre-training is prevalent in NLP, visual foundation models often use other methods such as contrastive learning. Based on our findings, we argue that generative pre-training should be explored as a compelling alternative for vision and vision-language problems.

Modern generative models exhibit unprecedented capabilities to generate extremely realistic data. However, given the inherent compositionality of the real world, reliable use of these models in practical applications requires that they exhibit the capability to compose a novel set of concepts to generate outputs not seen in the training data set. Prior work demonstrates that recent diffusion models do exhibit intriguing compositional generalization abilities, but also fail unpredictably. Motivated by this, we perform a controlled study for understanding compositional generalization in conditional diffusion models in a synthetic setting, varying different attributes of the training data and measuring the model's ability to generate samples out-of-distribution. Our results show: (i) the order in which the ability to generate samples from a concept and compose them emerges is governed by the structure of the underlying data-generating process; (ii) performance on compositional tasks exhibits a sudden "emergence" due to multiplicative reliance on the performance of constituent tasks, partially explaining emergent phenomena seen in generative models; and (iii) composing concepts with lower frequency in the training data to generate out-of-distribution samples requires considerably more optimization steps compared to generating in-distribution samples. Overall, our study lays a foundation for understanding emergent capabilities and compositionality in generative models from a data-centric perspective.

Learning causal structures from interventional data is a fundamental problem with broad applications across various fields. While many previous works have focused on recovering the entire causal graph, in practice, there are scenarios where learning only part of the causal graph suffices. This is called \emph{targeted} causal discovery. In our work, we focus on two such well-motivated problems: subset search and causal matching. We aim to minimize the number of interventions in both cases. Towards this, we introduce the \emph{Meek separator}, which is a subset of vertices that, when intervened, decomposes the remaining unoriented edges into smaller connected components. We then present an efficient algorithm to find Meek separators that are of small sizes. Such a procedure is helpful in designing various divide-and-conquer-based approaches. In particular, we propose two randomized algorithms that achieve logarithmic approximation for subset search and causal matching, respectively. Our results provide the first known average-case provable guarantees for both problems. We believe that this opens up possibilities to design near-optimal methods for many other targeted causal structure learning problems arising from various applications.

We give the first result for agnostically learning Single-Index Models (SIMs) with arbitrary monotone and Lipschitz activations. All prior work either held only in the realizable setting or required the activation to be known. Moreover, we only require the marginal to have bounded second moments, whereas all prior work required stronger distributional assumptions (such as anticoncentration or boundedness). Our algorithm is based on recent work by Gopalan et al. [2023] on Omniprediction using predictors satisfying calibrated multiaccuracy. Our analysis is simple and relies on the relationship between Bregman divergences (or matching losses) and $\ell_p$ distances. We also provide new guarantees for standard algorithms like GLMtron and logistic regression in the agnostic setting.

Reconstructing the 3D articulated shape of an animal from a single in-the-wild image is a challenging task. We propose LEPARD, a learning-based framework that discovers semantically meaningful 3D parts and reconstructs 3D shapes in a part-based manner. This is advantageous as 3D parts are robust to pose variations due to articulations and their shape is typically simpler than the overall shape of the object. In our framework, the parts are explicitly represented as parameterized primitive surfaces with global and local deformations in 3D that deform to match the image evidence. We propose a kinematics-inspired optimization to guide each transformation of the primitive deformation given 2D evidence. Similar to recent approaches, LEPARD is only trained using off-the-shelf deep features from DINO and does not require any form of 2D or 3D annotations. Experiments on 3D animal shape reconstruction, demonstrate significant improvement over existing alternatives in terms of both the overall reconstruction performance as well as the ability to discover semantically meaningful and consistent parts.

Training large-scale neural networks is heavily constrained by GPU memory. In order to circumvent this limitation, gradient checkpointing, or recomputation is a powerful technique. There is active research in this area with methods such as Checkmake or Moccasin. However, both Checkmate and Moccasin rely on mixed integer linear programming or constraint programming, resulting in limited scalability due to their exponentially large search space. This paper proposes a novel algorithm for recomputation (FastSA) based on a simulated annealing heuristic that achieves comparable or even better solutions than state-of-the-art alternatives. FastSA can optimize computational graphs with thousands of nodes within 3 to 30 seconds, several orders of magnitude faster than current solutions. We applied FastSA to PyTorch models and verified its effectiveness through popular large vision and text models, including recent language models with the transformer architecture. The results demonstrate significant memory reductions by 73% with extra 18% computational overheads on average. Our experiments demonstrate the practicality and effectiveness of our recomputation algorithm, further highlighting its potential for wide application in various deep learning domains.

Intelligent agents use internal world models to reason and make predictions about different courses of their actions at many scales. Devising learning paradigms and architectures that allow machines to learn world models that operate at multiple levels of temporal abstractions while dealing with complex uncertainty predictions is a major technical hurdle. In this work, we propose a probabilistic formalism to learn multi-time scale world models which we call the Multi Time Scale State Space (MTS3) model. Our model uses a computationally efficient inference scheme on multiple time scales for highly accurate long-horizon predictions and uncertainty estimates over several seconds into the future. Our experiments, which focus on action conditional long horizon future predictions, show that MTS3 outperforms recent methods on several system identification benchmarks including complex simulated and real-world dynamical systems. Code is available at this repository: https://github.com/ALRhub/MTS3.

Masked graph modeling excels in the self-supervised representation learning of molecular graphs. Scrutinizing previous studies, we can reveal a common scheme consisting of three key components: (1) graph tokenizer, which breaks a molecular graph into smaller fragments (\ie subgraphs) and converts them into tokens; (2) graph masking, which corrupts the graph with masks; (3) graph autoencoder, which first applies an encoder on the masked graph to generate the representations, and then employs a decoder on the representations to recover the tokens of the original graph. However, the previous MGM studies focus extensively on graph masking and encoder, while there is limited understanding of tokenizer and decoder. To bridge the gap, we first summarize popular molecule tokenizers at the granularity of node, edge, motif, and Graph Neural Networks (GNNs), and then examine their roles as the MGM's reconstruction targets. Further, we explore the potential of adopting an expressive decoder in MGM. Our results show that a subgraph-level tokenizer and a sufficiently expressive decoder with remask decoding have a \yuan{large impact on the encoder's representation learning}. Finally, we propose a novel MGM method SimSGT, featuring a Simple GNN-based Tokenizer (SGT) and an effective decoding strategy. We empirically validate that our method outperforms the existing molecule self-supervised learning methods. Our codes and checkpoints are available at https://github.com/syr-cn/SimSGT.

One of the central questions in the theory of deep learning is to understand how neural networks learn hierarchical features. The ability of deep networks to extract salient features is crucial to both their outstanding generalization ability and the modern deep learning paradigm of pretraining and finetuneing. However, this feature learning process remains poorly understood from a theoretical perspective, with existing analyses largely restricted to two-layer networks. In this work we show that three-layer neural networks have provably richer feature learning capabilities than two-layer networks. We analyze the features learned by a three-layer network trained with layer-wise gradient descent, and present a general purpose theorem which upper bounds the sample complexity and width needed to achieve low test error when the target has specific hierarchical structure. We instantiate our framework in specific statistical learning settings -- single-index models and functions of quadratic features -- and show that in the latter setting three-layer networks obtain a sample complexity improvement over all existing guarantees for two-layer networks. Crucially, this sample complexity improvement relies on the ability of three-layer networks to efficiently learn *nonlinear* features. We then establish a concrete optimization-based depth separation by constructing a function which is efficiently learnable via gradient descent on a three-layer network, yet cannot be learned efficiently by a two-layer network. Our work makes progress towards understanding the provable benefit of three-layer neural networks over two-layer networks in the feature learning regime.

Enabling machine learning classifiers to defer their decision to a downstream expert when the expert is more accurate will ensure improved safety and performance. This objective can be achieved with the learning-to-defer framework which aims to jointly learn how to classify and how to defer to the expert. In recent studies, it has been theoretically shown that popular estimators for learning to defer parameterized with softmax provide unbounded estimates for the likelihood of deferring which makes them uncalibrated. However, it remains unknown whether this is due to the widely used softmax parameterization and if we can find a softmax-based estimator that is both statistically consistent and possesses a valid probability estimator. In this work, we first show that the cause of the miscalibrated and unbounded estimator in prior literature is due to the symmetric nature of the surrogate losses used and not due to softmax. We then propose a novel statistically consistent asymmetric softmax-based surrogate loss that can produce valid estimates without the issue of unboundedness. We further analyze the non-asymptotic properties of our proposed method and empirically validate its performance and calibration on benchmark datasets.

We analyze the dynamics of finite width effects in wide but finite feature learning neural networks. Starting from a dynamical mean field theory description of infinite width deep neural network kernel and prediction dynamics, we provide a characterization of the $\mathcal{O}(1/\sqrt{\text{width}})$ fluctuations of the DMFT order parameters over random initializations of the network weights. Our results, while perturbative in width, unlike prior analyses, are non-perturbative in the strength of feature learning. In the lazy limit of network training, all kernels are random but static in time and the prediction variance has a universal form. However, in the rich, feature learning regime, the fluctuations of the kernels and predictions are dynamically coupled with a variance that can be computed self-consistently. In two layer networks, we show how feature learning can dynamically reduce the variance of the final tangent kernel and final network predictions. We also show how initialization variance can slow down online learning in wide but finite networks. In deeper networks, kernel variance can dramatically accumulate through subsequent layers at large feature learning strengths, but feature learning continues to improve the signal-to-noise ratio of the feature kernels. In discrete time, we demonstrate that large learning rate phenomena such as edge of stability effects can be well captured by infinite width dynamics and that initialization variance can decrease dynamically. For CNNs trained on CIFAR-10, we empirically find significant corrections to both the bias and variance of network dynamics due to finite width.

Latent space EBMs, also known as energy-based priors, have drawn growing interests in the field of generative modeling due to its flexibility in the formulation and strong modeling power of the latent space. However, the common practice of learning latent space EBMs with non-convergent short-run MCMC for prior and posterior sampling is hindering the model from further progress; the degenerate MCMC sampling quality in practice often leads to degraded generation quality and instability in training, especially with highly multi-modal and/or high-dimensional target distributions. To remedy this sampling issue, in this paper we introduce a simple but effective diffusion-based amortization method for long-run MCMC sampling and develop a novel learning algorithm for the latent space EBM based on it. We provide theoretical evidence that the learned amortization of MCMC is a valid long-run MCMC sampler. Experiments on several image modeling benchmark datasets demonstrate the superior performance of our method compared with strong counterparts.

In this paper, we introduce a generalization of the standard Stackelberg Games (SGs) framework: _Calibrated Stackelberg Games_. In CSGs, a principal repeatedly interacts with an agent who (contrary to standard SGs) does not have direct access to the principal's action but instead best responds to _calibrated forecasts_ about it. CSG is a powerful modeling tool that goes beyond assuming that agents use ad hoc and highly specified algorithms for interacting in strategic settings to infer the principal's actions and thus more robustly addresses real-life applications that SGs were originally intended to capture. Along with CSGs, we also introduce a stronger notion of calibration, termed _adaptive calibration_, that provides fine-grained any-time calibration guarantees against adversarial sequences. We give a general approach for obtaining adaptive calibration algorithms and specialize them for finite CSGs. In our main technical result, we show that in CSGs, the principal can achieve utility that converges to the optimum Stackelberg value of the game both in _finite_ and _continuous_ settings and that no higher utility is achievable. Two prominent and immediate applications of our results are the settings of learning in Stackelberg Security Games and strategic classification, both against _calibrated_ agents.

Diffusion models have demonstrated highly-expressive generative capabilities in vision and NLP. Recent studies in reinforcement learning (RL) have shown that diffusion models are also powerful in modeling complex policies or trajectories in offline datasets. However, these works have been limited to single-task settings where a generalist agent capable of addressing multi-task predicaments is absent. In this paper, we aim to investigate the effectiveness of a single diffusion model in modeling large-scale multi-task offline data, which can be challenging due to diverse and multimodal data distribution. Specifically, we propose Multi-Task Diffusion Model (\textsc{MTDiff}), a diffusion-based method that incorporates Transformer backbones and prompt learning for generative planning and data synthesis in multi-task offline settings. \textsc{MTDiff} leverages vast amounts of knowledge available in multi-task data and performs implicit knowledge sharing among tasks. For generative planning, we find \textsc{MTDiff} outperforms state-of-the-art algorithms across 50 tasks on Meta-World and 8 maps on Maze2D. For data synthesis, \textsc{MTDiff} generates high-quality data for testing tasks given a single demonstration as a prompt, which enhances the low-quality datasets for even unseen tasks.

Ensuring safety is important for the practical deployment of reinforcement learning (RL). Various challenges must be addressed, such as handling stochasticity in the environments, providing rigorous guarantees of persistent state-wise safety satisfaction, and avoiding overly conservative behaviors that sacrifice performance. We propose a new framework, Reachability Estimation for Safe Policy Optimization (RESPO), for safety-constrained RL in general stochastic settings. In the feasible set where there exist violation-free policies, we optimize for rewards while maintaining persistent safety. Outside this feasible set, our optimization produces the safest behavior by guaranteeing entrance into the feasible set whenever possible with the least cumulative discounted violations. We introduce a class of algorithms using our novel reachability estimation function to optimize in our proposed framework and in similar frameworks such as those concurrently handling multiple hard and soft constraints. We theoretically establish that our algorithms almost surely converge to locally optimal policies of our safe optimization framework. We evaluate the proposed methods on a diverse suite of safe RL environments from Safety Gym, PyBullet, and MuJoCo, and show the benefits in improving both reward performance and safety compared with state-of-the-art baselines.

Global Routing (GR) is a core yet time-consuming task in VLSI systems. It recently attracted efforts from the machine learning community, especially generative models, but they suffer from the non-connectivity of generated routes. We argue that the inherent non-connectivity can harm the advantage of its one-shot generation and has to be post-processed by traditional approaches. Thus, we propose a novel definition, called hub, which represents the key point in the route. Equipped with hubs, global routing is transferred from a pin-pin connection problem to a hub-pin connection problem. Specifically, to generate definitely-connected routes, this paper proposes a two-phase learning scheme named HubRouter, which includes 1) hub-generation phase: A condition-guided hub generator using deep generative models; 2) pin-hub-connection phase: An RSMT construction module that connects the hubs and pins using an actor-critic model. In the first phase, we incorporate typical generative models into a multi-task learning framework to perform hub generation and address the impact of sensitive noise points with stripe mask learning. During the second phase, HubRouter employs an actor-critic model to finish the routing, which is efficient and has very slight errors. Experiments on simulated and real-world global routing benchmarks are performed to show our approach's efficiency, particularly HubRouter outperforms the state-of-the-art generative global routing methods in wirelength, overflow, and running time. Moreover, HubRouter also shows strength in other applications, such as RSMT construction and interactive path replanning.

A vital and rapidly growing application, remote sensing offers vast yet sparsely labeled, spatially aligned multimodal data; this makes self-supervised learning algorithms invaluable. We present CROMA: a framework that combines contrastive and reconstruction self-supervised objectives to learn rich unimodal and multimodal representations. Our method separately encodes masked-out multispectral optical and synthetic aperture radar samples—aligned in space and time—and performs cross-modal contrastive learning. Another encoder fuses these sensors, producing joint multimodal encodings that are used to predict the masked patches via a lightweight decoder. We show that these objectives are complementary when leveraged on spatially aligned multimodal data. We also introduce X- and 2D-ALiBi, which spatially biases our cross- and self-attention matrices. These strategies improve representations and allow our models to effectively extrapolate to images up to $17.6\times$ larger at test-time. CROMA outperforms the current SoTA multispectral model, evaluated on: four classification benchmarks—finetuning (avg.$\uparrow$ 1.8%), linear (avg.$\uparrow$ 2.4%) and nonlinear (avg.$\uparrow$ 1.4%) probing, $k$NN classification (avg.$\uparrow$ 3.5%), and $K$-means clustering (avg.$\uparrow$ 8.4%); and three segmentation benchmarks (avg.$\uparrow$ 6.4%). CROMA’s rich, optionally multimodal representations can be widely leveraged across remote sensing applications.

Figuring out which Pre-Trained Model (PTM) from a model zoo fits the target task is essential to take advantage of plentiful model resources. With the availability of numerous heterogeneous PTMs from diverse fields, efficiently selecting the most suitable one is challenging due to the time-consuming costs of carrying out forward or backward passes over all PTMs. In this paper, we propose Model Spider, which tokenizes both PTMs and tasks by summarizing their characteristics into vectors to enable efficient PTM selection. By leveraging the approximated performance of PTMs on a separate set of training tasks, Model Spider learns to construct representation and measure the fitness score between a model-task pair via their representation. The ability to rank relevant PTMs higher than others generalizes to new tasks. With the top-ranked PTM candidates, we further learn to enrich task repr. with their PTM-specific semantics to re-rank the PTMs for better selection. Model Spider balances efficiency and selection ability, making PTM selection like a spider preying on a web. Model Spider exhibits promising performance across diverse model zoos, including visual models and Large Language Models (LLMs). Code is available at https://github.com/zhangyikaii/Model-Spider.