ICML 2023 Papers

In this paper, we quantify the impact of using non-convergent Markov chains to train Energy-Based models (EBMs). In particular, we show analytically that EBMs trained with non-persistent short runs to estimate the gradient can perfectly reproduce a set of empirical statistics of the data, not at the level of the equilibrium measure, but through a precise dynamical process. Our results provide a first-principles explanation for the observations of recent works proposing the strategy of using short runs starting from random initial conditions as an efficient way to generate high-quality samples in EBMs, and lay the groundwork for using EBMs as diffusion models. After explaining this effect in generic EBMs, we analyze two solvable models in which the effect of the non-convergent sampling in the trained parameters can be described in detail. Finally, we test these predictions numerically on a ConvNet EBM and a Boltzmann machine.

We study reinforcement learning with linear function approximation and adversarially changing cost functions, a setup that has mostly been considered under simplifying assumptions such as full information feedback or exploratory conditions. We present a computationally efficient policy optimization algorithm for the challenging general setting of unknown dynamics and bandit feedback, featuring a combination of mirror-descent and least squares policy evaluation in an auxiliary MDP used to compute exploration bonuses. Our algorithm obtains an $\widetilde O(K^{6/7})$ regret bound, improving significantly over previous state-of-the-art of $\widetilde O (K^{14/15})$ in this setting. In addition, we present a version of the same algorithm under the assumption a simulator of the environment is available to the learner (but otherwise no exploratory assumptions are made), and prove it obtains state-of-the-art regret of $\widetilde O (K^{2/3})$.

Estimating heterogeneous treatment effects (HTE) from observational studies is rising in importance due to the widespread accumulation of data in many fields. Due to the selection bias behind the inaccessibility of counterfactual data, the problem differs fundamentally from supervised learning in a challenging way. However, existing works on modeling selection bias and corresponding algorithms do not naturally generalize to non-binary treatment spaces. To address this limitation, we propose to use mutual information to describe selection bias in estimating HTE and derive a novel error bound using the mutual information between the covariates and the treatments, which is the first error bound to cover general treatment schemes including multinoulli or continuous spaces. We then bring forth theoretically justified algorithms, the Mutual Information Treatment Network (MitNet), using adversarial optimization to reduce selection bias and obtain more accurate HTE estimations. Our algorithm reaches remarkable performance in both simulation study and empirical evaluation.

Macro-AUC is the arithmetic mean of the class-wise AUCs in multi-label learning and is commonly used in practice. However, its theoretical understanding is far lacking. Toward solving it, we characterize the generalization properties of various learning algorithms based on the corresponding surrogate losses w.r.t. Macro-AUC. We theoretically identify a critical factor of the dataset affecting the generalization bounds: *the label-wise class imbalance*. Our results on the imbalance-aware error bounds show that the widely-used univariate loss-based algorithm is more sensitive to the label-wise class imbalance than the proposed pairwise and reweighted loss-based ones, which probably implies its worse performance. Moreover, empirical results on various datasets corroborate our theory findings. To establish it, technically, we propose a new (and more general) McDiarmid-type concentration inequality, which may be of independent interest.

Despite the great success of Transformer networks in various applications such as natural language processing and computer vision, their theoretical aspects are not well understood. In this paper, we study the approximation and estimation ability of Transformers as sequence-to-sequence functions with infinite dimensional inputs. Although inputs and outputs are both infinite dimensional, we show that when the target function has anisotropic smoothness, Transformers can avoid the curse of dimensionality due to their feature extraction ability and parameter sharing property. In addition, we show that even if the smoothness changes depending on each input, Transformers can estimate the importance of features for each input and extract important features dynamically. Then, we proved that Transformers achieve similar convergence rate as in the case of the fixed smoothness. Our theoretical results support the practical success of Transformers for high dimensional data.

Previous research on contrastive learning (CL) has primarily focused on pairwise views to learn representations by attracting positive samples and repelling negative ones. In this work, we aim to understand and generalize CL from a point set matching perspective, instead of the comparison between two points. Specifically, we formulate CL as a form of inverse optimal transport (IOT), which involves a bilevel optimization procedure for learning where the outter minimization aims to learn the representations and the inner is to learn the coupling (i.e. the probability of matching matrix) between the point sets. Specifically, by adjusting the relaxation degree of constraints in the inner minimization, we obtain three contrastive losses and show that the dominant contrastive loss in literature InfoNCE falls into one of these losses. This reveals a new and more general algorithmic framework for CL. Additionally, the soft matching scheme in IOT induces a uniformity penalty to enhance representation learning which is akin to the CL's uniformity. Results on vision benchmarks show the effectiveness of our derived loss family and the new uniformity term.

Large language models can be prompted to pro- duce fluent output for a wide range of tasks without being specifically trained to do so. Nevertheless, it is notoriously difficult to control their generation in such a way that it satisfies user-specified constraints. In this paper, we present InstructCTG, a simple controlled text generation framework that incorporates different constraints by verbalizing them as natural language instructions. We annotate natural texts through a combination of off-the-shelf NLP tools and simple heuristics with the linguistic and extra-linguistic constraints they satisfy. Then, we verbalize the constraints into natural language instructions to form weakly supervised training data, i.e., we prepend the natural language verbalizations of the constraints in front of their corresponding natural language sentences. Next, we fine-tune a pre-trained language model on the augmented corpus. Compared to existing methods, InstructCTG is more flexible in terms of the types of constraints it allows the practitioner to use. It also does not require any modification of the decoding procedure. Finally, InstructCTG allows the model to adapt to new constraints without re-training through the use of in-context learning.

We present a general causal generative modelling framework for accurate estimation of high fidelity image counterfactuals with deep structural causal models. Estimation of interventional and counterfactual queries for high-dimensional structured variables, such as images, remains a challenging task. We leverage ideas from causal mediation analysis and advances in generative modelling to design new deep causal mechanisms for structured variables in causal models. Our experiments demonstrate that our proposed mechanisms are capable of accurate abduction and estimation of direct, indirect and total effects as measured by axiomatic soundness of counterfactuals.

Precision and Recall are two prominent metrics of generative performance, which were proposed to separately measure the fidelity and diversity of generative models. Given their central role in comparing and improving generative models, understanding their limitations are crucially important. To that end, in this work, we identify a critical flaw in the common approximation of these metrics using k-nearest-neighbors, namely, that the very interpretations of fidelity and diversity that are assigned to Precision and Recall can fail in high dimensions, resulting in very misleading conclusions. Specifically, we empirically and theoretically show that as the number of dimensions grows, two model distributions with supports at equal point-wise distance from the support of the real distribution, can have vastly different Precision and Recall regardless of their respective distributions, hence an emergent asymmetry in high dimensions. Based on our theoretical insights, we then provide simple yet effective modifications to these metrics to construct symmetric metrics regardless of the number of dimensions. Finally, we provide experiments on real-world datasets to illustrate that the identified flaw is not merely a pathological case, and that our proposed metrics are effective in alleviating its impact.

Recent advances in text-to-image generation with diffusion models present transformative capabilities in image quality. However, user controllability of the generated image, and fast adaptation to new tasks still remains an open challenge, currently mostly addressed by costly and long re-training and fine-tuning or ad-hoc adaptations to specific image generation tasks. In this work, we present MultiDiffusion, a unified framework that enables versatile and controllable image generation, using a pre-trained text-to-image diffusion model, without any further training or finetuning. At the center of our approach is a new generation process, based on an optimization task that binds together multiple diffusion generation processes with a shared set of parameters or constraints. We show that MultiDiffusion can be readily applied to generate high quality and diverse images that adhere to user-provided controls, such as desired aspect ratio (e.g., panorama), and spatial guiding signals, ranging from tight segmentation masks to bounding boxes.

Encoding constraints into neural networks is attractive. This paper studies how to introduce the popular positive linear satisfiability to neural networks. We propose the first differentiable satisfiability layer based on an extension of the classic Sinkhorn algorithm for jointly encoding multiple sets of marginal distributions. We further theoretically characterize the convergence property of the Sinkhorn algorithm for multiple marginals, and the underlying formulation is also derived. In contrast to the sequential decision e.g. reinforcement learning-based solvers, we showcase our technique in solving constrained (specifically satisfiability) problems by one-shot neural networks, including i) a neural routing solver learned without supervision of optimal solutions; ii) a partial graph matching network handling graphs with unmatchable outliers on both sides; iii) a predictive network for financial portfolios with continuous constraints. To our knowledge, there exists no one-shot neural solver for these scenarios when they are formulated as satisfiability problems. Source code is available at https://github.com/Thinklab-SJTU/LinSATNet.

We propose a new dataset distillation algorithm using reparameterization and convexification of implicit gradients (RCIG), that substantially improves the state-of-the-art. To this end, we first formulate dataset distillation as a bi-level optimization problem. Then, we show how implicit gradients can be effectively used to compute meta-gradient updates. We further equip the algorithm with a convexified approximation that corresponds to learning on top of a frozen finite-width neural tangent kernel. Finally, we improve bias in implicit gradients by parameterizing the neural network to enable analytical computation of final-layer parameters given the body parameters. RCIG establishes the new state-of-the-art on a diverse series of dataset distillation tasks. Notably, with one image per class, on resized ImageNet, RCIG sees on average a 108% improvement over the previous state-of-the-art distillation algorithm. Similarly, we observed a 66% gain over SOTA on Tiny-ImageNet and 37% on CIFAR-100.

Large pre-trained transformers have been receiving explosive attention in the past few years, due to their acculturation for numerous downstream applications via fine-tuning, but their exponentially increasing parameter counts are becoming a primary hurdle to even just fine-tune them without industry-standard hardware. Recently, Lottery Ticket Hypothesis (LTH) and its variants, have been exploited to prune these large pre-trained models generating subnetworks which can achieve similar performance as their dense counterparts, but LTH pragmatism is enormously inhibited by repetitive full training and pruning routine of iterative magnitude pruning (IMP) which worsens with increasing model size. Motivated by the recent observations of model soups, which suggest that fine-tuned weights of multiple models can be merged to a better minima, we propose **Instant Soup Pruning (ISP)** to generate lottery ticket quality subnetworks, using a fraction of the original IMP cost by replacing the expensive intermediate pruning stages of IMP with computationally efficient weak mask generation and aggregation routine. More specifically, during the mask generation stage, ISP takes a small handful of iterations using varying training protocols and data subsets to generate many weak and noisy subnetworks, and superpose them to average out the noise creating a high-quality denoised subnetwork. Our extensive experiments and ablation on two popular large-scale pre-trained models: $\texttt{CLIP} (unexplored in pruning till date)$ and $\texttt{BERT}$ across multiple benchmark vision $\texttt{\{MNIST, SVHN, Cars, GTSRB, CIFAR-10, CIFAR-100\}}$ and language datasets $\texttt{\{MNLI, QNLI, QQP, SST, ...\}}$ validate the effectiveness of ISP compared to several state-of-the-art pruning methods. Additionally, we show that ISP can be easily modified with minimal overhead to produce benefits comparable to model soups, without the prerequisite to generate multiple candidates fine-tuned models. Codes are available at: https://github.com/VITA-Group/instant_soup.

Machine learning models can make critical errors that are easily hidden within vast amounts of data. Such errors often run counter to rules based on human intuition. However, rules based on human knowledge are challenging to scale or to even formalize. We thereby seek to infer statistical rules from the data and quantify the extent to which a model has learned them. We propose a framework SQRL that integrates logic-based methods with statistical inference to derive these rules from a model’s training data without supervision. We further show how to adapt models at test time to reduce rule violations and produce more coherent predictions. SQRL generates up to 300K rules over datasets from vision, tabular, and language settings. We uncover up to 158K violations of those rules by state-of-the-art models for classification, object detection, and data imputation. Test-time adaptation reduces these violations by up to 68.7% with relative performance improvement up to 32%. SQRL is available at https://github.com/DebugML/sqrl.

One of the key capabilities of intelligent agents is the ability to discover useful skills without external supervision. However, the current unsupervised skill discovery methods are often limited to acquiring simple, easy-to-learn skills due to the lack of incentives to discover more complex, challenging behaviors. We introduce a novel unsupervised skill discovery method, Controllability-aware Skill Discovery (CSD), which actively seeks complex, hard-to-control skills without supervision. The key component of CSD is a controllability-aware distance function, which assigns larger values to state transitions that are harder to achieve with the current skills. Combined with distance-maximizing skill discovery, CSD progressively learns more challenging skills over the course of training as our jointly trained distance function reduces rewards for easy-to-achieve skills. Our experimental results in six robotic manipulation and locomotion environments demonstrate that CSD can discover diverse complex skills including object manipulation and locomotion skills with no supervision, significantly outperforming prior unsupervised skill discovery methods. Videos and code are available at https://seohong.me/projects/csd/

Leveraging privileged information (PI), or features available during training but not at test time, has recently been shown to be an effective method for addressing label noise. However, the reasons for its effectiveness are not well understood. In this study, we investigate the role played by different properties of the PI in explaining away label noise. Through experiments on multiple datasets with real PI (CIFAR-N/H) and a new large-scale benchmark ImageNet-PI, we find that PI is most helpful when it allows networks to easily distinguish clean from noisy data, while enabling a learning shortcut to memorize the noisy examples. Interestingly, when PI becomes too predictive of the target label, PI methods often perform worse than their no-PI baselines. Based on these findings, we propose several enhancements to the state-of-the-art PI methods and demonstrate the potential of PI as a means of tackling label noise. Finally, we show how we can easily combine the resulting PI approaches with existing no-PI techniques designed to deal with label noise.

Activity difference based learning algorithms---such as contrastive Hebbian learning and equilibrium propagation---have been proposed as biologically plausible alternatives to error back-propagation. However, on traditional digital chips these algorithms suffer from having to solve a costly inference problem twice, making these approaches more than two orders of magnitude slower than back-propagation. In the analog realm equilibrium propagation may be promising for fast and energy efficient learning, but states still need to be inferred and stored twice. Inspired by lifted neural networks and compartmental neuron models we propose a simple energy based compartmental neuron model, termed dual propagation, in which each neuron is a dyad with two intrinsic states. At inference time these intrinsic states encode the error/activity duality through their difference and their mean respectively. The advantage of this method is that only a single inference phase is needed and that inference can be solved in layerwise closed-form. Experimentally we show on common computer vision datasets, including Imagenet32x32, that dual propagation performs equivalently to back-propagation both in terms of accuracy and runtime.

Generative flow networks (GFlowNets) are amortized variational inference algorithms that are trained to sample from unnormalized target distributions over compositional objects. A key limitation of GFlowNets until this time has been that they are restricted to discrete spaces. We present a theory for generalized GFlowNets, which encompasses both existing discrete GFlowNets and ones with continuous or hybrid state spaces, and perform experiments with two goals in mind. First, we illustrate critical points of the theory and the importance of various assumptions. Second, we empirically demonstrate how observations about discrete GFlowNets transfer to the continuous case and show strong results compared to non-GFlowNet baselines on several previously studied tasks. This work greatly widens the perspectives for the application of GFlowNets in probabilistic inference and various modeling settings.

Out-of-distribution (OOD) detection is the problem of identifying inputs which are unrelated to the in-distribution task. The OOD detection performance when the in-distribution (ID) is ImageNet-1K is commonly being tested on a small range of test OOD datasets. We find that most of the currently used test OOD datasets, including datasets from the open set recognition (OSR) literature, have severe issues: In some cases more than 50$\%$ of the dataset contains objects belonging to one of the ID classes. These erroneous samples heavily distort the evaluation of OOD detectors. As a solution, we introduce with NINCO a novel test OOD dataset, each sample checked to be ID free, which with its fine-grained range of OOD classes allows for a detailed analysis of an OOD detector's strengths and failure modes, particularly when paired with a number of synthetic “OOD unit-tests”. We provide detailed evaluations across a large set of architectures and OOD detection methods on NINCO and the unit-tests, revealing new insights about model weaknesses and the effects of pretraining on OOD detection performance. We provide code and data at https://github.com/j-cb/NINCO.