ICML 2023 Papers

Self-supervised learning (SSL) has emerged as a powerful framework to learn representations from raw data without supervision. Yet in practice, engineers face issues such as instability in tuning optimizers and collapse of representations during training. Such challenges motivate the need for a theory to shed light on the complex interplay between the choice of data augmentation, network architecture, and training algorithm. % on the resulting performance in downstream tasks. We study such an interplay with a precise analysis of generalization performance on both pretraining and downstream tasks in kernel regimes, and highlight several insights for SSL practitioners that arise from our theory.

We study Pareto optimality in multi-objective multi-armed bandit by providing a formulation of adversarial multi-objective multi-armed bandit and defining its Pareto regrets that can be applied to both stochastic and adversarial settings. The regrets do not rely on any scalarization functions and reflect Pareto optimality compared to scalarized regrets. We also present new algorithms assuming both with and without prior information of the multi-objective multi-armed bandit setting. The algorithms are shown optimal in adversarial settings and nearly optimal up to a logarithmic factor in stochastic settings simultaneously by our established upper bounds and lower bounds on Pareto regrets. Moreover, the lower bound analyses show that the new regrets are consistent with the existing Pareto regret for stochastic settings and extend an adversarial attack mechanism from bandit to the multi-objective one.

A hallmark of biological neural networks, which distinguishes them from their artificial counterparts, is the high degree of sparsity in their activations. This discrepancy raises three questions our work helps to answer: (i) Why are biological networks so sparse? (ii) What are the benefits of this sparsity? (iii) How can these benefits be utilized by deep learning models? Our answers to all of these questions center around training networks to handle random noise. Surprisingly, we discover that noisy training introduces three implicit loss terms that result in sparsely firing neurons specializing to high variance features of the dataset. When trained to reconstruct noisy-CIFAR10, neurons learn biological receptive fields. More broadly, noisy training presents a new approach to potentially increase model interpretability with additional benefits to robustness and computational efficiency.

Data augmentation methods have played an important role in the recent advance of deep learning models, and have become an indispensable component of state-of-the-art models in semi-supervised, self-supervised, and supervised training for vision. Despite incurring no additional latency at test time, data augmentation often requires more epochs of training to be effective. For example, even the simple flips-and-crops augmentation requires training for more than 5 epochs to improve performance, whereas RandAugment requires more than 90 epochs. We propose a general framework called Tied-Augment, which improves the efficacy of data augmentation in a wide range of applications by adding a simple term to the loss that can control the similarity of representations under distortions. Tied-Augment can improve state-of-the-art methods from data augmentation (e.g. RandAugment, mixup), optimization (e.g. SAM), and semi-supervised learning (e.g. FixMatch). For example, Tied-RandAugment can outperform RandAugment by 2.0% on ImageNet. Notably, using Tied-Augment, data augmentation can be made to improve generalization even when training for a few epochs and when fine-tuning. We open source our code at https://github.com/ekurtulus/tied-augment/tree/main.

We present a fully Bayesian autoencoder model that treats both local latent variables and global decoder parameters in a Bayesian fashion. This approach allows for flexible priors and posterior approximations while keeping the inference costs low. To achieve this, we introduce an amortized MCMC approach by utilizing an implicit stochastic network to learn sampling from the posterior over local latent variables. Furthermore, we extend the model by incorporating a Sparse Gaussian Process prior over the latent space, allowing for a fully Bayesian treatment of inducing points and kernel hyperparameters and leading to improved scalability. Additionally, we enable Deep Gaussian Process priors on the latent space and the handling of missing data. We evaluate our model on a range of experiments focusing on dynamic representation learning and generative modeling, demonstrating the strong performance of our approach in comparison to existing methods that combine Gaussian Processes and autoencoders.

Retrosynthetic planning aims to devise a complete multi-step synthetic route from starting materials to a target molecule. Current strategies use a decoupled approach of single-step retrosynthesis models and search algorithms, taking only the product as the input to predict the reactants for each planning step and ignoring valuable context information along the synthetic route. In this work, we propose a novel framework that utilizes context information for improved retrosynthetic planning. We view synthetic routes as reaction graphs and propose to incorporate context through three principled steps: encode molecules into embeddings, aggregate information over routes, and readout to predict reactants. Our approach is the first attempt to utilize in-context learning for retrosynthesis prediction in retrosynthetic planning. The entire framework can be efficiently optimized in an end-to-end fashion and produce more practical and accurate predictions. Comprehensive experiments demonstrate that by fusing in the context information over routes, our model significantly improves the performance of retrosynthetic planning over baselines that are not context-aware, especially for long synthetic routes. Code is available at https://github.com/SongtaoLiu0823/FusionRetro.

We present a constraint-based algorithm for learning causal structures from observational time-series data, in the presence of latent confounders. We assume a discrete-time, stationary structural vector autoregressive process, with both temporal and contemporaneous causal relations. One may ask if temporal and contemporaneous relations should be treated differently. The presented algorithm gradually refines a causal graph by learning long-term temporal relations before short-term ones, where contemporaneous relations are learned last. This ordering of causal relations to be learnt leads to a reduction in the required number of statistical tests. We validate this reduction empirically and demonstrate that it leads to higher accuracy for synthetic data and more plausible causal graphs for real-world data compared to state-of-the-art algorithms.

We study the problem of learning a single neuron with respect to the $L_2^2$-loss in the presence of adversarial label noise. We give an efficient algorithm that, for a broad family of activations including ReLUs, approximates the optimal $L_2^2$-error within a constant factor. Notably, our algorithm succeeds under much milder distributional assumptions compared to prior work. The key ingredient enabling our results is a novel connection to local error bounds from optimization theory.

Given a pre-trained in-distribution (ID) model, the inference-time out-of-distribution (OOD) detection aims to recognize OOD data during the inference stage. However, some representative methods share an unproven assumption that the probability that OOD data belong to every ID class should be the same, i.e., these OOD-to-ID probabilities actually form a uniform distribution. In this paper, we show that this assumption makes the above methods incapable when the ID model is trained with class-imbalanced data.Fortunately, by analyzing the causal relations between ID/OOD classes and features, we identify several common scenarios where the OOD-to-ID probabilities should be the ID-class-prior distribution and propose two strategies to modify existing inference-time detection methods: 1) replace the uniform distribution with the ID-class-prior distribution if they explicitly use the uniform distribution; 2) otherwise, reweight their scores according to the similarity between the ID-class-prior distribution and the softmax outputs of the pre-trained model. Extensive experiments show that both strategies can improve the OOD detection performance when the ID model is pre-trained with imbalanced data, reflecting the importance of ID-class prior in OOD detection.

To achieve scalable and accurate inference for latent Gaussian processes, we propose a variational approximation based on a family of Gaussian distributions whose covariance matrices have sparse inverse Cholesky (SIC) factors. We combine this variational approximation of the posterior with a similar and efficient SIC-restricted Kullback-Leibler-optimal approximation of the prior. We then focus on a particular SIC ordering and nearest-neighbor-based sparsity pattern resulting in highly accurate prior and posterior approximations. For this setting, our variational approximation can be computed via stochastic gradient descent in polylogarithmic time per iteration. We provide numerical comparisons showing that the proposed double-Kullback-Leibler-optimal Gaussian-process approximation (DKLGP) can sometimes be vastly more accurate for stationary kernels than alternative approaches such as inducing-point and mean-field approximations at similar computational complexity.

Many machine learning problems can be abstracted in solving game theory formulations and boil down to optimizing nested objectives, such as generative adversarial networks (GANs) and multi-agent reinforcement learning. Solving these games requires finding their stable fixed points or Nash equilibrium. However, existing algorithms for solving games suffer from empirical instability, hence demanding heavy ad-hoc tuning in practice. To tackle these challenges, we resort to the emerging scheme of Learning to Optimize (L2O), which discovers problem-specific efficient optimization algorithms through data-driven training. Our customized L2O framework for differentiable game theory problems, dubbed ``Learning to Play Games" (L2PG), seeks a stable fixed point solution, by predicting the fast update direction from the past trajectory, with a novel gradient stability-aware, sign-based loss function. We further incorporate curriculum learning and self-learning to strengthen the empirical training stability and generalization of L2PG. On test problems including quadratic games and GANs, L2PG can substantially accelerate the convergence, and demonstrates a remarkably more stable trajectory. Codes are available at https://github.com/VITA-Group/L2PG.

AI assistance continues to help advance applications in education, from language learning to intelligent tutoring systems, yet current methods for providing students feedback are still quite limited. Most automatic feedback systems either provide binary correctness feedback, which may not help a student understand how to improve, or require hand-coding feedback templates, which may not generalize to new domains. This can be particularly challenging for physical control tasks, where the rich diversity in student behavior and specialized domains make it challenging to leverage general-purpose assistive tools for providing feedback. We design and build CORGI, a model trained to generate language corrections for physical control tasks, such as learning to ride a bike. CORGI takes in as input a pair of student and expert trajectories, and then generates natural language corrections to help the student improve. We collect and train CORGI over data from three diverse physical control tasks (drawing, steering, and joint movement). Through both automatic and human evaluations, we show that CORGI can (i) generate valid feedback for novel student trajectories, (ii) outperform baselines on domains with novel control dynamics, and (iii) improve student learning in an interactive drawing task.

Dataset Distillation is a newly emerging area that aims to distill large datasets into much smaller and highly informative synthetic ones to accelerate training and reduce storage. Among various dataset distillation methods, trajectory-matching-based methods (MTT) have achieved SOTA performance in many tasks, e.g., on CIFAR-10/100. However, due to exorbitant memory consumption when unrolling optimization through SGD steps, MTT fails to scale to large-scale datasets such as ImageNet-1K. Can we scale this SOTA method to ImageNet-1K and does its effectiveness on CIFAR transfer to ImageNet-1K? To answer these questions, we first propose a procedure to exactly compute the unrolled gradient with constant memory complexity, which allows us to scale MTT to ImageNet-1K seamlessly with $\sim 6$x reduction in memory footprint. We further discover that it is challenging for MTT to handle datasets with a large number of classes, and propose a novel soft label assignment that drastically improves its convergence. The resulting algorithm sets new SOTA on ImageNet-1K: we can scale up to 50 IPCs (Image Per Class) on ImageNet-1K on a single GPU (all previous methods can only scale to 2 IPCs on ImageNet-1K), leading to the best accuracy (only 5.9% accuracy drop against full dataset training) while utilizing only 4.2% of the number of data points - an 18.2% absolute gain over prior SOTA.

Novel view synthesis from a single image requires inferring occluded regions of objects and scenes whilst simultaneously maintaining semantic and physical consistency with the input. Existing approaches condition neural radiance fields (NeRF) on local image features, projecting points to the input image plane, and aggregating 2D features to perform volume rendering. However, under severe occlusion, this projection fails to resolve uncertainty, resulting in blurry renderings that lack details. In this work, we propose NerfDiff, which addresses this issue by distilling the knowledge of a 3D-aware conditional diffusion model (CDM) into NeRF through synthesizing and refining a set of virtual views at test-time. We further propose a novel NeRF-guided distillation algorithm that simultaneously generates 3D consistent virtual views from the CDM samples, and finetunes the NeRF based on the improved virtual views. Our approach significantly outperforms existing NeRF-based and geometry-free approaches on challenging datasets including ShapeNet, ABO, and Clevr3D.

Sliced-Wasserstein Flow (SWF) is a promising approach to nonparametric generative modeling but has not been widely adopted due to its suboptimal generative quality and lack of conditional modeling capabilities. In this work, we make two major contributions to bridging this gap. First, based on a pleasant observation that (under certain conditions) the SWF of joint distributions coincides with those of conditional distributions, we propose Conditional Sliced-Wasserstein Flow (CSWF), a simple yet effective extension of SWF that enables nonparametric conditional modeling. Second, we introduce appropriate inductive biases of images into SWF with two techniques inspired by local connectivity and multiscale representation in vision research, which greatly improve the efficiency and quality of modeling images. With all the improvements, we achieve generative performance comparable with many deep parametric generative models on both conditional and unconditional tasks in a purely nonparametric fashion, demonstrating its great potential.

Distributed training of large deep neural networks requires frequent exchange of massive data between machines, thus communication efficiency is a major concern. Existing compressed communication methods are either not compatible with large batch optimization algorithms, or do not provide sufficient speedup in large scale. In this paper, we combine sparsification-based gradient compression with the layer-wise adaptive moments optimizer for large batch training (LAMB). We propose SLAMB, a novel communication-efficient optimizer that supports large batch sizes and scales to thousands of GPUs. SLAMB employs momentum masking, local error compensation, and element-wise adaptive rescaling to achieve accurate layer-wise weight updates, which translates to fast convergence for very large batches. Our empirical results show that, compared to the state-of-the-art, SLAMB transmits half the amount of data in large-batch BERT pre-training, without sacrificing accuracy. Moreover, SLAMB achieves excellent scalability in large computing infrastructures. For instance, SLAMB with 128 GPUs reduces the training time of Swin Transformer pre-training on ImageNet to 5.35 hours, which is 2 hours faster than the state-of-the-art. At the extreme, we trained BERT-XL (2.8B parameters) on 1,024 NVIDIA A100 GPUs, where SLAMB achieved 90% scaling efficiency.

Random masks define surprisingly effective sparse neural network models, as has been shown empirically. The resulting sparse networks can often compete with dense architectures and state-of-the-art lottery ticket pruning algorithms, even though they do not rely on computationally expensive prune-train iterations and can be drawn initially without significant computational overhead. We offer a theoretical explanation of how random masks can approximate arbitrary target networks if they are wider by a logarithmic factor in the inverse sparsity $1 / \log(1/\text{sparsity})$. This overparameterization factor is necessary at least for 3-layer random networks, which elucidates the observed degrading performance of random networks at higher sparsity. At moderate to high sparsity levels, however, our results imply that sparser networks are contained within random source networks so that any dense-to-sparse training scheme can be turned into a computationally more efficient sparse-to-sparse one by constraining the search to a fixed random mask. We demonstrate the feasibility of this approach in experiments for different pruning methods and propose particularly effective choices of initial layer-wise sparsity ratios of the random source network. As a special case, we show theoretically and experimentally that random source networks also contain strong lottery tickets.

Given a matrix $A\in \mathbb{R}^{n\times d}$ and a vector $b\in \mathbb{R}^n$, we consider the regression problem with $\ell_\infty$ guarantees: finding a vector $x'\in \mathbb{R}^d$ such that $||x'-x^* ||_\infty \leq \frac{\epsilon}{\sqrt{d}}\cdot ||Ax^*-b||_2\cdot ||A^\dagger||$ with $x^*$ being the optimal solution to the regression $||Ax-b||_2$. One popular approach for solving $\ell_2$ regression problem is via sketching: picking a structured random matrix $S\in \mathbb{R}^{m\times n}$ with $m\ll n$ and $SA$ can be quickly computed, solve the ``sketched'' regression problem $x'=\mathrm{argmin} ||SAx-Sb||_2$. In this paper, we show that in order to obtain such $\ell_\infty$ guarantee for $\ell_2$ regression, one has to use sketching matrices that are *dense*. To the best of our knowledge, this is the first user case in which dense sketching matrices are necessary. On the algorithmic side, we prove that, there exists a distribution of dense sketching matrices with $m=\epsilon^{-2}d\log^3(n/\delta)$ such that solving the sketched regression problem gives the $\ell_\infty$ guarantee, with probability at least $1-\delta$. Moreover, the matrix $SA$ can be computed in time $O(nd\log n)$. Our row count is nearly-optimal up to logarithmic factors, and significantly improves the result in [Price, Song and Woodruff, ICALP'17], in which $m=\Omega(\epsilon^{-2}d^{1+\gamma})$ for $\gamma\in (0, 1)$ is required. Moreover, we develop a novel analytical framework for $\ell_\infty$ guarantee regression that utilizes the *Oblivious Coordinate-wise Embedding* (OCE) property introduced in [Song and Yu, ICML'21]. Our analysis is much simpler and more general than that of [Price, Song and Woodruff, ICALP'17]. Leveraging this framework, we extend the $\ell_\infty$ guarantee regression result to dense sketching matrices for computing fast tensor product of vectors.

Generalizable Neural Radiance Fields (GNeRF) are one of the most promising real-world solutions for novel view synthesis, thanks to their cross-scene generalization capability and thus the possibility of instant rendering on new scenes. While adversarial robustness is essential for real-world applications, little study has been devoted to understanding its implication on GNeRF. We hypothesize that because GNeRF is implemented by conditioning on the source views from new scenes, which are often acquired from the Internet or third-party providers, there are potential new security concerns regarding its real-world applications. Meanwhile, existing understanding and solutions for neural networks' adversarial robustness may not be applicable to GNeRF, due to its 3D nature and uniquely diverse operations. To this end, we present NeRFool, which to the best of our knowledge is the first work that sets out to understand the adversarial robustness of GNeRF. Specifically, NeRFool unveils the vulnerability patterns and important insights regarding GNeRF's adversarial robustness. Built upon the above insights gained from NeRFool, we further develop NeRFool$^+$, which integrates two techniques capable of effectively attacking GNeRF across a wide range of target views, and provide guidelines for defending against our proposed attacks. We believe that our NeRFool/NeRFool$^+$ lays the initial foundation for future innovations in developing robust real-world GNeRF solutions. Our codes are available at: https://github.com/GATECH-EIC/NeRFool.