ICLR 2024 Papers

Heavy-ball momentum with decaying learning rates is widely used with SGD for optimizing deep learning models. In contrast to its empirical popularity, the understanding of its theoretical property is still quite limited, especially under the standard anisotropic gradient noise condition for quadratic regression problems. Although it is widely conjectured that heavy-ball momentum method can provide accelerated convergence and should work well in large batch settings, there is no rigorous theoretical analysis. In this paper, we fill this theoretical gap by establishing a non-asymptotic convergence bound for stochastic heavy-ball methods with step decay scheduler on quadratic objectives, under the anisotropic gradient noise condition. As a direct implication, we show that heavy-ball momentum can provide $\tilde{\mathcal{O}}(\sqrt{\kappa})$ accelerated convergence of the bias term of SGD while still achieving near-optimal convergence rate with respect to the stochastic variance term. The combined effect implies an overall convergence rate within log factors from the statistical minimax rate. This means SGD with heavy-ball momentum is useful in the large-batch settings such as distributed machine learning or federated learning, where a smaller number of iterations can significantly reduce the number of communication rounds, leading to acceleration in practice.

The conventional evaluation protocols on machine learning models rely heavily on a labeled, i.i.d-assumed testing dataset, which is not often present in real-world applications. The Automated Model Evaluation (AutoEval) shows an alternative to this traditional workflow, by forming a proximal prediction pipeline of the testing performance without the presence of ground-truth labels. Despite its recent successes, the AutoEval frameworks still suffer from an overconfidence issue, substantial storage and computational cost. In that regard, we propose a novel measure --- Meta-Distribution Energy (MDE) that allows the AutoEval framework to be both more efficient and effective. The core of the MDE is to establish a meta-distribution statistic, on the information (energy) associated with individual samples, then offer a smoother representation enabled by energy-based learning. We further provide our theoretical insights by connecting the MDE with the classification loss. We provide extensive experiments across modalities, datasets and different architectural backbones to validate MDE's validity, together with its superiority compared with prior approaches. We also prove MDE's versatility by showing its seamless integration with large-scale models, and easy adaption to learning scenarios with noisy- or imbalanced- labels.

The recent wave of generative AI has sparked unprecedented global attention, with both excitement and concern over potentially superhuman levels of artificial intelligence: models now take only seconds to produce outputs that would challenge or exceed the capabilities even of expert humans. At the same time, models still show basic errors in understanding that would not be expected even in non-expert humans. This presents us with an apparent paradox: how do we reconcile seemingly superhuman capabilities with the persistence of errors that few humans would make? In this work, we posit that this tension reflects a divergence in the configuration of intelligence in today's generative models relative to intelligence in humans. Specifically, we propose and test the **Generative AI Paradox** hypothesis: generative models, having been trained directly to reproduce expert-like outputs, acquire generative capabilities that are not contingent upon---and can therefore exceed---their ability to understand those same types of outputs. This contrasts with humans, for whom basic understanding almost always precedes the ability to generate expert-level outputs. We test this hypothesis through controlled experiments analyzing generation vs.~understanding in generative models, across both language and image modalities. Our results show that although models can outperform humans in generation, they consistently fall short of human capabilities in measures of understanding, as well as weaker correlation between generation and understanding performance, and more brittleness to adversarial inputs. Our findings support the hypothesis that models' generative capability may not be contingent upon understanding capability, and call for caution in interpreting artificial intelligence by analogy to human intelligence.

Double descent presents a counter-intuitive aspect within the machine learning domain, and researchers have observed its manifestation in various models and tasks. While some theoretical explanations have been proposed for this phenomenon in specific contexts, an accepted theory for its occurring mechanism in deep learning remains yet to be established. In this study, we revisit the phenomenon of double descent and demonstrate that the presence of noisy data strongly influences its occurrence. By comprehensively analysing the feature space of learned representations, we unveil that double descent arises in imperfect models trained with noisy data. We argue that while small and intermediate models before the interpolation threshold follow the traditional bias-variance trade-off, over-parameterized models interpolate noisy samples among robust data thus acquiring the capability to separate the information from the noise. The source code is available at \url{https://github.com/Yufei-Gu-451/double_descent_inference.git}.

Virtual sensing techniques allow for inferring signals at new unmonitored locations by exploiting spatio-temporal measurements coming from physical sensors at different locations. However, as the sensor coverage becomes sparse due to costs or other constraints, physical proximity cannot be used to support interpolation. In this paper, we overcome this challenge by leveraging dependencies between the target variable and a set of correlated variables (covariates) that can frequently be associated with each location of interest. From this viewpoint, covariates provide partial observability, and the problem consists of inferring values for unobserved channels by exploiting observations at other locations to learn how such variables can correlate. We introduce a novel graph-based methodology to exploit such relationships and design a graph deep learning architecture, named GgNet, implementing the framework. The proposed approach relies on propagating information over a nested graph structure that is used to learn dependencies between variables as well as locations. GgNet is extensively evaluated under different virtual sensing scenarios, demonstrating higher reconstruction accuracy compared to the state-of-the-art.

Open-source reinforcement learning (RL) environments have played a crucial role in driving progress in the development of AI algorithms. In modern RL research, there is a need for simulated environments that are performant, scalable, and modular to enable their utilization in a wider range of potential real-world applications. Therefore, we present Jumanji, a suite of diverse RL environments specifically designed to be fast, flexible, and scalable. Jumanji provides a suite of environments focusing on combinatorial problems frequently encountered in industry, as well as challenging general decision-making tasks. By leveraging the efficiency of JAX and hardware accelerators like GPUs and TPUs, Jumanji enables rapid iteration of research ideas and large-scale experimentation, ultimately empowering more capable agents. Unlike existing RL environment suites, Jumanji is highly customizable, allowing users to tailor the initial state distribution and problem complexity to their needs. Furthermore, we provide actor-critic baselines for each environment, accompanied by preliminary findings on scaling and generalization scenarios. Jumanji aims to set a new standard for speed, adaptability, and scalability of RL environments.

The dynamic nature of proteins is crucial for determining their biological functions and properties, for which Monte Carlo (MC) and molecular dynamics (MD) simulations stand as predominant tools to study such phenomena. By utilizing empirically derived force fields, MC or MD simulations explore the conformational space through numerically evolving the system via Markov chain or Newtonian mechanics. However, the high-energy barrier of the force fields can hamper the exploration of both methods by the rare event, resulting in inadequately sampled ensemble without exhaustive running. Existing learning-based approaches perform direct sampling yet heavily rely on target-specific simulation data for training, which suffers from high data acquisition cost and poor generalizability. Inspired by simulated annealing, we propose Str2Str, a novel structure-to-structure translation framework capable of zero-shot conformation sampling with roto-translation equivariant property. Our method leverages an amortized denoising score matching objective trained on general crystal structures and has no reliance on simulation data during both training and inference. Experimental results across several benchmarking protein systems demonstrate that Str2Str outperforms previous state-of-the-art generative structure prediction models and can be orders of magnitude faster compared with long MD simulations.

Real-life applications of deep neural networks are hindered by their unsteady predictions when faced with noisy inputs and adversarial attacks. The certified radius in this context is a crucial indicator of the robustness of models. However how to design an efficient classifier with an associated certified radius? Randomized smoothing provides a promising framework by relying on noise injection into the inputs to obtain a smoothed and robust classifier. In this paper, we first show that the variance introduced by the Monte-Carlo sampling in the randomized smoothing procedure estimate closely interacts with two other important properties of the classifier, \textit{i.e.} its Lipschitz constant and margin. More precisely, our work emphasizes the dual impact of the Lipschitz constant of the base classifier, on both the smoothed classifier and the empirical variance. To increase the certified robust radius, we introduce a different way to convert logits to probability vectors for the base classifier to leverage the variance-margin trade-off. We leverage the use of Bernstein's concentration inequality along with enhanced Lipschitz bounds for randomized smoothing. Experimental results show a significant improvement in certified accuracy compared to current state-of-the-art methods. Our novel certification procedure allows us to use pre-trained models with randomized smoothing, effectively improving the current certification radius in a zero-shot manner.

Randomized Smoothing (RS) has been proven a promising method for endowing an arbitrary image classifier with certified robustness. However, the substantial uncertainty inherent in the high-dimensional isotropic Gaussian noise imposes the curse of dimensionality on RS. Specifically, the upper bound of ${\ell_2}$ certified robustness radius provided by RS exhibits a diminishing trend with the expansion of the input dimension $d$, proportionally decreasing at a rate of $1/\sqrt{d}$. This paper explores the feasibility of providing ${\ell_2}$ certified robustness for high-dimensional input through the utilization of dual smoothing in the lower-dimensional space. The proposed Dual Randomized Smoothing (DRS) down-samples the input image into two sub-images and smooths the two sub-images in lower dimensions. Theoretically, we prove that DRS guarantees a tight ${\ell_2}$ certified robustness radius for the original input and reveal that DRS attains a superior upper bound on the ${\ell_2}$ robustness radius, which decreases proportionally at a rate of $(1/\sqrt m + 1/\sqrt n )$ with $m+n=d$. Extensive experiments demonstrate the generalizability and effectiveness of DRS, which exhibits a notable capability to integrate with established methodologies, yielding substantial improvements in both accuracy and ${\ell_2}$ certified robustness baselines of RS on the CIFAR-10 and ImageNet datasets. Code is available at https://github.com/xiasong0501/DRS.

We present a novel unified bilevel optimization-based framework, \textsf{PARL}, formulated to address the recently highlighted critical issue of policy alignment in reinforcement learning using utility or preference-based feedback. We identify a major gap within current algorithmic designs for solving policy alignment due to a lack of precise characterization of the dependence of the alignment objective on the data generated by policy trajectories. This shortfall contributes to the sub-optimal performance observed in contemporary algorithms. Our framework addressed these concerns by explicitly parameterizing the distribution of the upper alignment objective (reward design) by the lower optimal variable (optimal policy for the designed reward). Interestingly, from an optimization perspective, our formulation leads to a new class of stochastic bilevel problems where the stochasticity at the upper objective depends upon the lower-level variable. {True to our best knowledge, this work presents the first formulation of the RLHF as a bilevel optimization problem which generalizes the existing RLHF formulations and addresses the existing distribution shift issues in RLHF formulations.} To demonstrate the efficacy of our formulation in resolving alignment issues in RL, we devised an algorithm named \textsf{A-PARL} to solve PARL problem, establishing sample complexity bounds of order $\mathcal{O}(1/T)$. Our empirical results substantiate that the proposed \textsf{PARL} can address the alignment concerns in RL by showing significant improvements (up to 63\% in terms of required samples) for policy alignment in large-scale environments of the Deepmind control suite and Meta world tasks.

Neural networks trained by gradient descent (GD) have exhibited a number of surprising generalization behaviors. First, they can achieve a perfect fit to noisy training data and still generalize near-optimally, showing that overfitting can sometimes be benign. Second, they can undergo a period of classical, harmful overfitting---achieving a perfect fit to training data with near-random performance on test data---before transitioning (''grokking'') to near-optimal generalization later in training. In this work, we show that both of these phenomena provably occur in two-layer ReLU networks trained by GD on XOR cluster data where a constant fraction of the training labels are flipped. In this setting, we show that after the first step of GD, the network achieves 100\% training accuracy, perfectly fitting the noisy labels in the training data, but achieves near-random test accuracy. At a later training step, the network achieves near-optimal test accuracy while still fitting the random labels in the training data, exhibiting a ''grokking'' phenomenon. This provides the first theoretical result of benign overfitting in neural network classification when the data distribution is not linearly separable. Our proofs rely on analyzing the feature learning process under GD, which reveals that the network implements a non-generalizable linear classifier after one step and gradually learns generalizable features in later steps.

A Marked Temporal Point Process (MTPP) is a stochastic process whose realization is a set of event-time data. MTPP is often used to understand complex dynamics of asynchronous temporal events such as money transaction, social media, healthcare, etc. Recent studies have utilized deep neural networks to capture complex temporal dependencies of events and generate embedding that aptly represent the observed events. While most previous studies focus on the inter-event dependencies and their representations, how individual events influence the overall dynamics over time has been under-explored. In this regime, we propose a Decoupled MTPP framework that disentangles characterization of a stochastic process into a set of evolving influences from different events. Our approach employs Neural Ordinary Differential Equations (Neural ODEs) to learn flexible continuous dynamics of these influences while simultaneously addressing multiple inference problems, such as density estimation and survival rate computation. We emphasize the significance of disentangling the influences by comparing our framework with state-of-the-art methods on real-life datasets, and provide analysis on the model behavior for potential applications.

Large vision-language models (VLMs) such as GPT-4 have achieved exceptional performance across various multi-modal tasks. However, the deployment of VLMs necessitates substantial energy consumption and computational resources. Once attackers maliciously induce high energy consumption and latency time (energy-latency cost) during inference of VLMs, it will exhaust computational resources. In this paper, we explore this attack surface about availability of VLMs and aim to induce high energy-latency cost during inference of VLMs. We find that high energy-latency cost during inference of VLMs can be manipulated by maximizing the length of generated sequences. To this end, we propose verbose images, with the goal of crafting an imperceptible perturbation to induce VLMs to generate long sentences during inference. Concretely, we design three loss objectives. First, a loss is proposed to delay the occurrence of end-of-sequence (EOS) token, where EOS token is a signal for VLMs to stop generating further tokens. Moreover, an uncertainty loss and a token diversity loss are proposed to increase the uncertainty over each generated token and the diversity among all tokens of the whole generated sequence, respectively, which can break output dependency at token-level and sequence-level. Furthermore, a temporal weight adjustment algorithm is proposed, which can effectively balance these losses. Extensive experiments demonstrate that our verbose images can increase the length of generated sequences by 7.87× and 8.56× compared to original images on MS-COCO and ImageNet datasets, which presents potential challenges for various applications.

With the advancement of data science, the collection of increasingly complex datasets has become commonplace. In such datasets, the data dimension can be extremely high, and the underlying data generation process can be unknown and highly nonlinear. As a result, the task of making causal inference with high-dimensional complex data has become a fundamental problem in many disciplines, such as medicine, econometrics, and social science. However, the existing methods for causal inference are frequently developed under the assumption that the data dimension is low or that the underlying data generation process is linear or approximately linear. To address these challenges, this paper proposes a novel stochastic deep learning approach for conducting causal inference with high-dimensional complex data. The proposed approach is based on some deep learning techniques, including sparse deep learning theory and stochastic neural networks, that have been developed in recent literature. By using these techniques, the proposed approach can address both the high dimensionality and unknown data generation process in a coherent way. Furthermore, the proposed approach can also be used when missing values are present in the datasets. Extensive numerical studies indicate that the proposed approach outperforms existing ones.

Diffusion models, as a kind of powerful generative model, have given impressive results on image super-resolution (SR) tasks. However, due to the randomness introduced in the reverse process of diffusion models, the performances of diffusion-based SR models are fluctuating at every time of sampling, especially for samplers with few resampled steps. This inherent randomness of diffusion models results in ineffectiveness and instability, making it challenging for users to guarantee the quality of SR results. However, our work takes this randomness as an opportunity: fully analyzing and leveraging it leads to the construction of an effective plug-and-play sampling method that owns the potential to benefit a series of diffusion-based SR methods. More in detail, we propose to steadily sample high-quality SR images from pre-trained diffusion-based SR models by solving diffusion ordinary differential equations (diffusion ODEs) with optimal boundary conditions (BCs) and analyze the characteristics between the choices of BCs and their corresponding SR results. Our analysis shows the route to obtain an approximately optimal BC via an efficient exploration in the whole space. The quality of SR results sampled by the proposed method with fewer steps outperforms the quality of results sampled by current methods with randomness from the same pre-trained diffusion-based SR model, which means that our sampling method ''boosts'' current diffusion-based SR models without any additional training.

In many machine learning systems that jointly learn from multiple modalities, a core research question is to understand the nature of multimodal interactions: how modalities combine to provide new task-relevant information that was not present in either alone. We study this challenge of interaction quantification in a semi-supervised setting with only labeled unimodal data and naturally co-occurring multimodal data (e.g., unlabeled images and captions, video and corresponding audio) but when labeling them is time-consuming. Using a precise information-theoretic definition of interactions, our key contribution is the derivation of lower and upper bounds to quantify the amount of multimodal interactions in this semi-supervised setting. We propose two lower bounds: one based on the shared information between modalities and the other based on disagreement between separately trained unimodal classifiers, and derive an upper bound through connections to approximate algorithms for min-entropy couplings. We validate these estimated bounds and show how they accurately track true interactions. Finally, we show how these theoretical results can be used to estimate multimodal model performance, guide data collection, and select appropriate multimodal models for various tasks.

Following the impressive development of LLMs, vision-language alignment in LLMs is actively being researched to enable multimodal reasoning and visual input/output. This direction of research is particularly relevant to medical imaging because accurate medical image analysis and generation consist of a combination of reasoning based on visual features and prior knowledge. Many recent works have focused on training adapter networks that serve as an information bridge between image processing (encoding or generating) networks and LLMs; but presumably, in order to achieve maximum reasoning potential of LLMs on visual information as well, visual and language features should be allowed to interact more freely. This is especially important in the medical domain because understanding and generating medical images such as chest X-rays (CXR) require not only accurate visual and language-based reasoning but also a more intimate mapping between the two modalities. Thus, taking inspiration from previous work on the transformer and VQ-GAN combination for bidirectional image and text generation, we build upon this approach and develop a method for instruction-tuning an LLM pre-trained only on text to gain vision-language capabilities for medical images. Specifically, we leverage a pretrained LLM’s existing question-answering and instruction-following abilities to teach it to understand visual inputs by instructing it to answer questions about image inputs and, symmetrically, output both text and image responses appropriate to a given query by tuning the LLM with diverse tasks that encompass image-based text-generation and text-based image-generation. We show that our LLM-CXR trained in this approach shows better image-text alignment in both CXR understanding and generation tasks while being smaller in size compared to previously developed models that perform a narrower range of tasks.

Existing game AI research mainly focuses on enhancing agents' abilities to win games, but this does not inherently make humans have a better experience when collaborating with these agents. For example, agents may dominate the collaboration and exhibit unintended or detrimental behaviors, leading to poor experiences for their human partners. In other words, most game AI agents are modeled in a "self-centered" manner. In this paper, we propose a "human-centered" modeling scheme for collaborative agents that aims to enhance the experience of humans. Specifically, we model the experience of humans as the goals they expect to achieve during the task. We expect that agents should learn to enhance the extent to which humans achieve these goals while maintaining agents' original abilities (e.g., winning games). To achieve this, we propose the Reinforcement Learning from Human Gain (RLHG) approach. The RLHG approach introduces a "baseline", which corresponds to the extent to which humans primitively achieve their goals, and encourages agents to learn behaviors that can effectively enhance humans in achieving their goals better. We evaluate the RLHG agent in the popular Multi-player Online Battle Arena (MOBA) game, Honor of Kings, by conducting real-world human-agent tests. Both objective performance and subjective preference results show that the RLHG agent provides participants better gaming experience.

Dropout is a widely utilized regularization technique in the training of neural networks, nevertheless, its underlying mechanism and impact on achieving good generalization abilities remain to be further understood. In this work, we start by undertaking a rigorous theoretical derivation of the stochastic modified equations, with the primary aim of providing an effective approximation for the discrete iterative process of dropout. Meanwhile, we experimentally verify SDE's ability to approximate dropout under a wider range of settings. Subsequently, we empirically delve into the intricate mechanisms by which dropout facilitates the identification of flatter minima. This exploration is conducted through intuitive approximations, exploiting the structural analogies inherent in the Hessian of loss landscape and the covariance of dropout. Our empirical findings substantiate the ubiquitous presence of the Hessian-variance alignment relation throughout the training process of dropout.