mtybilly/Instruct2DS huggingface dataset:
Quantum Ridgelet Transform: Winning Lottery Ticket of Neural Networks with Quantum Computation
Authors: Yamasaki, Hayata and Subramanian, Sathyawageeswar and Hayakawa, Satoshi and Sonoda, Sho
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: A significant challenge in the field of quantum machine learning (QML) is to establish applications of quantum computation to accelerate common tasks in machine learning such as those for neural networks. Ridgelet transform has been a fundamental mathematical tool in the theoretical studies of neural networks, but the practical applicability of ridgelet transform to conducting learning tasks was limited since its numerical implementation by conventional classical computation requires an exponential runtime $\exp(O(D))$ as data dimension $D$ increases. To address this problem, we develop a quantum ridgelet transform (QRT), which implements the ridgelet transform of a quantum state within a linear runtime $O(D)$ of quantum computation. As an application, we also show that one can use QRT as a fundamental subroutine for QML to efficiently find a sparse trainable subnetwork of large shallow wide neural networks without conducting large-scale optimization of the original network. This application discovers an efficient way in this regime to demonstrate the lottery ticket hypothesis on finding such a sparse trainable neural network. These results open an avenue of QML for accelerating learning tasks with commonly used classical neural networks.
Compressed Decentralized Proximal Stochastic Gradient Method for Nonconvex Composite Problems with Heterogeneous Data
Authors: Yan, Yonggui and Chen, Jie and Chen, Pin-Yu and Cui, Xiaodong and Lu, Songtao and Xu, Yangyang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We first propose a decentralized proximal stochastic gradient tracking method (DProxSGT) for nonconvex stochastic composite problems, with data heterogeneously distributed on multiple workers in a decentralized connected network. To save communication cost, we then extend DProxSGT to a compressed method by compressing the communicated information. Both methods need only $\mathcalO(1)$ samples per worker for each proximal update, which is important to achieve good generalization performance on training deep neural networks. With a smoothness condition on the expected loss function (but not on each sample function), the proposed methods can achieve an optimal sample complexity result to produce a near-stationary point. Numerical experiments on training neural networks demonstrate the significantly better generalization performance of our methods over large-batch training methods and momentum variance-reduction methods and also, the ability of handling heterogeneous data by the gradient tracking scheme.
Temporally Consistent Transformers for Video Generation
Authors: Yan, Wilson and Hafner, Danijar and James, Stephen and Abbeel, Pieter
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: To generate accurate videos, algorithms have to understand the spatial and temporal dependencies in the world. Current algorithms enable accurate predictions over short horizons but tend to suffer from temporal inconsistencies. When generated content goes out of view and is later revisited, the model invents different content instead. Despite this severe limitation, no established benchmarks exist for video generation with long temporal dependencies. In this paper, we curate 3 challenging video datasets with long-range dependencies by rendering walks through 3D scenes of procedural mazes, Minecraft worlds, and indoor scans. We perform a comprehensive evaluation of current models and observe their limitations in temporal consistency. Moreover, we introduce the Temporally Consistent Transformer (TECO), a generative model that substantially improves long-term consistency while also reducing sampling time. By compressing its input sequence into fewer embeddings, applying a temporal transformer, and expanding back using a spatial MaskGit, TECO outperforms existing models across many metrics. Videos are available on the website: https://wilson1yan.github.io/teco
Distortion and Uncertainty Aware Loss for Panoramic Depth Completion
Authors: Yan, Zhiqiang and Li, Xiang and Wang, Kun and Chen, Shuo and Li, Jun and Yang, Jian
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Standard MSE or MAE loss function is commonly used in limited field-of-vision depth completion, treating each pixel equally under a basic assumption that all pixels have same contribution during optimization. Recently, with the rapid rise of panoramic photography, panoramic depth completion (PDC) has raised increasing attention in 3D computer vision. However, the assumption is inapplicable to panoramic data due to its latitude-wise distortion and high uncertainty nearby textures and edges. To handle these challenges, we propose distortion and uncertainty aware loss (DUL) that consists of a distortion-aware loss and an uncertainty-aware loss. The distortion-aware loss is designed to tackle the panoramic distortion caused by equirectangular projection, whose coordinate transformation relation is used to adaptively calculate the weight of the latitude-wise distortion, distributing uneven importance instead of the equal treatment for each pixel. The uncertainty-aware loss is presented to handle the inaccuracy in non-smooth regions. Specifically, we characterize uncertainty into PDC solutions under Bayesian deep learning framework, where a novel consistent uncertainty estimation constraint is designed to learn the consistency between multiple uncertainty maps of a single panorama. This consistency constraint allows model to produce more precise uncertainty estimation that is robust to feature deformation. Extensive experiments show the superiority of our method over standard loss functions, reaching the state of the art.
Self-Interpretable Time Series Prediction with Counterfactual Explanations
Authors: Yan, Jingquan and Wang, Hao
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Interpretable time series prediction is crucial for safety-critical areas such as healthcare and autonomous driving. Most existing methods focus on interpreting predictions by assigning important scores to segments of time series. In this paper, we take a different and more challenging route and aim at developing a self-interpretable model, dubbed Counterfactual Time Series (CounTS), which generates counterfactual and actionable explanations for time series predictions. Specifically, we formalize the problem of time series counterfactual explanations, establish associated evaluation protocols, and propose a variational Bayesian deep learning model equipped with counterfactual inference capability of time series abduction, action, and prediction. Compared with state-of-the-art baselines, our self-interpretable model can generate better counterfactual explanations while maintaining comparable prediction accuracy.
Quantum 3D Graph Learning with Applications to Molecule Embedding
Authors: Yan, Ge and Wu, Huaijin and Yan, Junchi
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Learning 3D graph with spatial position as well as node attributes has been recently actively studied, for its utility in different applications e.g. 3D molecules. Quantum computing is known a promising direction for its potential theoretical supremacy for large-scale graph and combinatorial problem as well as the increasing evidence for the availability to physical quantum devices in the near term. In this paper, for the first time to our best knowledge, we propose a quantum 3D embedding ansatz that learns the latent representation of 3D structures from the Hilbert space composed of the Bloch sphere of each qubit. Specifically, the 3D Cartesian coordinates of nodes are converted into rotation and torsion angles and then encode them into the form of qubits. Moreover, Parameterized Quantum Circuit (PQC) is applied to serve as the trainable layers and the output of the PQC is adopted as the final node embedding. Experimental results on two downstream tasks, molecular property prediction and 3D molecular geometries generation, demonstrate the effectiveness of our model. We show the capacity and capability of our model with the evaluation on the QM9 dataset (134k molecules) with very few parameters, and its potential to be executed on a real quantum device.
Fast Rates in Time-Varying Strongly Monotone Games
Authors: Yan, Yu-Hu and Zhao, Peng and Zhou, Zhi-Hua
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Multi-player online games depict the interaction of multiple players with each other over time. Strongly monotone games are of particular interest since they have benign properties and also relate to many classic games that have applications in real life. Existing works mainly focus on the time-invariant case with provable guarantees established. However, the research of the more general <em>time-varying</em> games in changing environments is underexplored and the best-known result cannot match the guarantees in the time-invariant case. In this work, we present a new decentralized online algorithm for time-varying strongly monotone games, which greatly improves existing results and obtains fast rates, matching the best time-invariant guarantee without knowing the environmental non-stationarity. Furthermore, to achieve faster rates, we generalize the RVU property with smoothness and establish a series of problem-dependent bounds that also match the best time-invariant one. To realize all those results, we make a comprehensive use of the techniques in non-stationary and universal online learning.
Proper Scoring Rules for Survival Analysis
Authors: Yanagisawa, Hiroki
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Survival analysis is the problem of estimating probability distributions for future event times, which can be seen as a problem in uncertainty quantification. Although there are fundamental theories on strictly proper scoring rules for uncertainty quantification, little is known about those for survival analysis. In this paper, we investigate extensions of four major strictly proper scoring rules for survival analysis and we prove that these extensions are proper under certain conditions, which arise from the discretization of the estimation of probability distributions. We also compare the estimation performances of these extended scoring rules by using real datasets, and the extensions of the logarithmic score and the Brier score performed the best.
Behavior Contrastive Learning for Unsupervised Skill Discovery
Authors: Yang, Rushuai and Bai, Chenjia and Guo, Hongyi and Li, Siyuan and Zhao, Bin and Wang, Zhen and Liu, Peng and Li, Xuelong
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In reinforcement learning, unsupervised skill discovery aims to learn diverse skills without extrinsic rewards. Previous methods discover skills by maximizing the mutual information (MI) between states and skills. However, such an MI objective tends to learn simple and static skills and may hinder exploration. In this paper, we propose a novel unsupervised skill discovery method through contrastive learning among behaviors, which makes the agent produce similar behaviors for the same skill and diverse behaviors for different skills. Under mild assumptions, our objective maximizes the MI between different behaviors based on the same skill, which serves as an upper bound of the previous MI objective. Meanwhile, our method implicitly increases the state entropy to obtain better state coverage. We evaluate our method on challenging mazes and continuous control tasks. The results show that our method generates diverse and far-reaching skills, and also obtains competitive performance in downstream tasks compared to the state-of-the-art methods.
Nested Elimination: A Simple Algorithm for Best-Item Identification From Choice-Based Feedback
Authors: Yang, Junwen and Feng, Yifan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We study the problem of best-item identification from choice-based feedback. In this problem, a company sequentially and adaptively shows display sets to a population of customers and collects their choices. The objective is to identify the most preferred item with the least number of samples and at a high confidence level. We propose an elimination-based algorithm, namely Nested Elimination (NE), which is inspired by the nested structure implied by the information-theoretic lower bound. NE is simple in structure, easy to implement, and has a strong theoretical guarantee for sample complexity. Specifically, NE utilizes an innovative elimination criterion and circumvents the need to solve any complex combinatorial optimization problem. We provide an instance-specific and non-asymptotic bound on the expected sample complexity of NE. We also show NE achieves high-order worst-case asymptotic optimality. Finally, numerical experiments from both synthetic and real data corroborate our theoretical findings.
Towards Better Graph Representation Learning with Parameterized Decomposition & Filtering
Authors: Yang, Mingqi and Feng, Wenjie and Shen, Yanming and Hooi, Bryan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Proposing an effective and flexible matrix to represent a graph is a fundamental challenge that has been explored from multiple perspectives, e.g., filtering in Graph Fourier Transforms. In this work, we develop a novel and general framework which unifies many existing GNN models from the view of parameterized decomposition and filtering, and show how it helps to enhance the flexibility of GNNs while alleviating the smoothness and amplification issues of existing models. Essentially, we show that the extensively studied spectral graph convolutions with learnable polynomial filters are constrained variants of this formulation, and releasing these constraints enables our model to express the desired decomposition and filtering simultaneously. Based on this generalized framework, we develop models that are simple in implementation but achieve significant improvements and computational efficiency on a variety of graph learning tasks. Code is available at https://github.com/qslim/PDF.
Weighted Flow Diffusion for Local Graph Clustering with Node Attributes: an Algorithm and Statistical Guarantees
Authors: Yang, Shenghao and Fountoulakis, Kimon
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Local graph clustering methods aim to detect small clusters in very large graphs without the need to process the whole graph. They are fundamental and scalable tools for a wide range of tasks such as local community detection, node ranking and node embedding. While prior work on local graph clustering mainly focuses on graphs without node attributes, modern real-world graph datasets typically come with node attributes that provide valuable additional information. We present a simple local graph clustering algorithm for graphs with node attributes, based on the idea of diffusing mass locally in the graph while accounting for both structural and attribute proximities. Using high-dimensional concentration results, we provide statistical guarantees on the performance of the algorithm for the recovery of a target cluster with a single seed node. We give conditions under which a target cluster generated from a fairly general contextual random graph model, which includes both the stochastic block model and the planted cluster model as special cases, can be fully recovered with bounded false positives. Empirically, we validate all theoretical claims using synthetic data, and we show that incorporating node attributes leads to superior local clustering performances using real-world graph datasets.
Chemically Transferable Generative Backmapping of Coarse-Grained Proteins
Authors: Yang, Soojung and Gomez-Bombarelli, Rafael
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Coarse-graining (CG) accelerates molecular simulations of protein dynamics by simulating sets of atoms as singular beads. Backmapping is the opposite operation of bringing lost atomistic details back from the CG representation. While machine learning (ML) has produced accurate and efficient CG simulations of proteins, fast and reliable backmapping remains a challenge. Rule-based methods produce poor all-atom geometries, needing computationally costly refinement through additional simulations. Recently proposed ML approaches outperform traditional baselines but are not transferable between proteins and sometimes generate unphysical atom placements with steric clashes and implausible torsion angles. This work addresses both issues to build a fast, transferable, and reliable generative backmapping tool for CG protein representations. We achieve generalization and reliability through a combined set of innovations: representation based on internal coordinates; an equivariant encoder/prior; a custom loss function that helps ensure local structure, global structure, and physical constraints; and expert curation of high-quality out-of-equilibrium protein data for training. Our results pave the way for out-of-the-box backmapping of coarse-grained simulations for arbitrary proteins.
Data Poisoning Attacks Against Multimodal Encoders
Authors: Yang, Ziqing and He, Xinlei and Li, Zheng and Backes, Michael and Humbert, Mathias and Berrang, Pascal and Zhang, Yang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recently, the newly emerged multimodal models, which leverage both visual and linguistic modalities to train powerful encoders, have gained increasing attention. However, learning from a large-scale unlabeled dataset also exposes the model to the risk of potential poisoning attacks, whereby the adversary aims to perturb the model’s training data to trigger malicious behaviors in it. In contrast to previous work, only poisoning visual modality, in this work, we take the first step to studying poisoning attacks against multimodal models in both visual and linguistic modalities. Specially, we focus on answering two questions: (1) Is the linguistic modality also vulnerable to poisoning attacks? and (2) Which modality is most vulnerable? To answer the two questions, we propose three types of poisoning attacks against multimodal models. Extensive evaluations on different datasets and model architectures show that all three attacks can achieve significant attack performance while maintaining model utility in both visual and linguistic modalities. Furthermore, we observe that the poisoning effect differs between different modalities. To mitigate the attacks, we propose both pre-training and post-training defenses. We empirically show that both defenses can significantly reduce the attack performance while preserving the model’s utility. Our code is available at https://github.com/zqypku/mm_poison/.
Towards Sustainable Learning: Coresets for Data-efficient Deep Learning
Authors: Yang, Yu and Kang, Hao and Mirzasoleiman, Baharan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: To improve the efficiency and sustainability of learning deep models, we propose CREST, the first scalable framework with rigorous theoretical guarantees to identify the most valuable examples for training non-convex models, particularly deep networks. To guarantee convergence to a stationary point of a non-convex function, CREST models the non-convex loss as a series of quadratic functions and extracts a coreset for each quadratic sub-region. In addition, to ensure faster convergence of stochastic gradient methods such as (mini-batch) SGD, CREST iteratively extracts multiple mini-batch coresets from larger random subsets of training data, to ensure nearly-unbiased gradients with small variances. Finally, to further improve scalability and efficiency, CREST identifies and excludes the examples that are learned from the coreset selection pipeline. Our extensive experiments on several deep networks trained on vision and NLP datasets, including CIFAR-10, CIFAR-100, TinyImageNet, and SNLI, confirm that CREST speeds up training deep networks on very large datasets, by 1.7x to 2.5x with minimum loss in the performance. By analyzing the learning difficulty of the subsets selected by CREST, we show that deep models benefit the most by learning from subsets of increasing difficulty levels.
Improving Adversarial Robustness by Putting More Regularizations on Less Robust Samples
Authors: Yang, Dongyoon and Kong, Insung and Kim, Yongdai
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Adversarial training, which is to enhance robustness against adversarial attacks, has received much attention because it is easy to generate human-imperceptible perturbations of data to deceive a given deep neural network. In this paper, we propose a new adversarial training algorithm that is theoretically well motivated and empirically superior to other existing algorithms. A novel feature of the proposed algorithm is to apply more regularization to data vulnerable to adversarial attacks than other existing regularization algorithms do. Theoretically, we show that our algorithm can be understood as an algorithm of minimizing a newly derived upper bound of the robust risk. Numerical experiments illustrate that our proposed algorithm improves the generalization (accuracy on examples) and robustness (accuracy on adversarial attacks) simultaneously to achieve the state-of-the-art performance.
Improving Adversarial Robustness of Deep Equilibrium Models with Explicit Regulations Along the Neural Dynamics
Authors: Yang, Zonghan and Li, Peng and Pang, Tianyu and Liu, Yang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Deep equilibrium (DEQ) models replace the multiple-layer stacking of conventional deep networks with a fixed-point iteration of a single-layer transformation. Having been demonstrated to be competitive in a variety of real-world scenarios, the adversarial robustness of general DEQs becomes increasingly crucial for their reliable deployment. Existing works improve the robustness of general DEQ models with the widely-used adversarial training (AT) framework, but they fail to exploit the structural uniquenesses of DEQ models. To this end, we interpret DEQs through the lens of neural dynamics and find that AT under-regulates intermediate states. Besides, the intermediate states typically provide predictions with a high prediction entropy. Informed by the correlation between the entropy of dynamical systems and their stability properties, we propose reducing prediction entropy by progressively updating inputs along the neural dynamics. During AT, we also utilize random intermediate states to compute the loss function. Our methods regulate the neural dynamics of DEQ models in this manner. Extensive experiments demonstrate that our methods substantially increase the robustness of DEQ models and even outperform the strong deep network baselines.
Mitigating Spurious Correlations in Multi-modal Models during Fine-tuning
Authors: Yang, Yu and Nushi, Besmira and Palangi, Hamid and Mirzasoleiman, Baharan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Spurious correlations that degrade model generalization or lead the model to be right for the wrong reasons are one of the main robustness concerns for real-world deployments. However, mitigating these correlations during pre-training for large-scale models can be costly and impractical, particularly for those without access to high-performance computing resources. This paper proposes a novel approach to address spurious correlations during fine-tuning for a given domain of interest. With a focus on multi-modal models (e.g., CLIP), the proposed method leverages different modalities in these models to detect and explicitly set apart spurious attributes from the affected class, achieved through a multi-modal contrastive loss function that expresses spurious relationships through language. Our experimental results and in-depth visualizations on CLIP show that such an intervention can effectively i) improve the model’s accuracy when spurious attributes are not present, and ii) directs the model’s activation maps towards the actual class rather than the spurious attribute when present. In particular, on the Waterbirds dataset, our algorithm achieved a worst-group accuracy 23% higher than ERM on CLIP with a ResNet-50 backbone, and 32% higher on CLIP with a ViT backbone, while maintaining the same average accuracy as ERM.
A theory of representation learning gives a deep generalisation of kernel methods
Authors: Yang, Adam X. and Robeyns, Maxime and Milsom, Edward and Anson, Ben and Schoots, Nandi and Aitchison, Laurence
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The successes of modern deep machine learning methods are founded on their ability to transform inputs across multiple layers to build good high-level representations. It is therefore critical to understand this process of representation learning. However, standard theoretical approaches (formally NNGPs) involving infinite width limits eliminate representation learning. We therefore develop a new infinite width limit, the Bayesian representation learning limit, that exhibits representation learning mirroring that in finite-width models, yet at the same time, retains some of the simplicity of standard infinite-width limits. In particular, we show that Deep Gaussian processes (DGPs) in the Bayesian representation learning limit have exactly multivariate Gaussian posteriors, and the posterior covariances can be obtained by optimizing an interpretable objective combining a log-likelihood to improve performance with a series of KL-divergences which keep the posteriors close to the prior. We confirm these results experimentally in wide but finite DGPs. Next, we introduce the possibility of using this limit and objective as a flexible, deep generalisation of kernel methods, that we call deep kernel machines (DKMs). Like most naive kernel methods, DKMs scale cubically in the number of datapoints. We therefore use methods from the Gaussian process inducing point literature to develop a sparse DKM that scales linearly in the number of datapoints. Finally, we extend these approaches to NNs (which have non-Gaussian posteriors) in the Appendices.
Efficient Algorithms for Exact Graph Matching on Correlated Stochastic Block Models with Constant Correlation
Authors: Yang, Joonhyuk and Shin, Dongpil and Chung, Hye Won
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: We consider the problem of graph matching, or learning vertex correspondence, between two correlated stochastic block models (SBMs). The graph matching problem arises in various fields, including computer vision, natural language processing and bioinformatics, and in particular, matching graphs with inherent community structure has significance related to de-anonymization of correlated social networks. Compared to the correlated Erdos-Renyi (ER) model, where various efficient algorithms have been developed, among which a few algorithms have been proven to achieve the exact matching with constant edge correlation, no low-order polynomial algorithm has been known to achieve exact matching for the correlated SBMs with constant correlation. In this work, we propose an efficient algorithm for matching graphs with community structure, based on the comparison between partition trees rooted from each vertex, by extending the idea of Mao et al. (2021) to graphs with communities. The partition tree divides the large neighborhoods of each vertex into disjoint subsets using their edge statistics to different communities. Our algorithm is the first low-order polynomial-time algorithm achieving exact matching between two correlated SBMs with high probability in dense graphs.
Are Neurons Actually Collapsed? On the Fine-Grained Structure in Neural Representations
Authors: Yang, Yongyi and Steinhardt, Jacob and Hu, Wei
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Recent work has observed an intriguing "Neural Collapse” phenomenon in well-trained neural networks, where the last-layer representations of training samples with the same label collapse into each other. This appears to suggest that the last-layer representations are completely determined by the labels, and do not depend on the intrinsic structure of input distribution. We provide evidence that this is not a complete description, and that the apparent collapse hides important fine-grained structure in the representations. Specifically, even when representations apparently collapse, the small amount of remaining variation can still faithfully and accurately captures the intrinsic structure of input distribution. As an example, if we train on CIFAR-10 using only 5 coarse-grained labels (by combining two classes into one super-class) until convergence, we can reconstruct the original 10-class labels from the learned representations via unsupervised clustering. The reconstructed labels achieve 93% accuracy on the CIFAR-10 test set, nearly matching the normal CIFAR-10 accuracy for the same architecture. We also provide an initial theoretical result showing the fine-grained representation structure in a simplified synthetic setting. Our results show concretely how the structure of input data can play a significant role in determining the fine-grained structure of neural representations, going beyond what Neural Collapse predicts.
Generative Adversarial Symmetry Discovery
Authors: Yang, Jianke and Walters, Robin and Dehmamy, Nima and Yu, Rose
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Despite the success of equivariant neural networks in scientific applications, they require knowing the symmetry group a priori. However, it may be difficult to know which symmetry to use as an inductive bias in practice. Enforcing the wrong symmetry could even hurt the performance. In this paper, we propose a framework, LieGAN, to <em>automatically discover equivariances</em> from a dataset using a paradigm akin to generative adversarial training. Specifically, a generator learns a group of transformations applied to the data, which preserve the original distribution and fool the discriminator. LieGAN represents symmetry as interpretable Lie algebra basis and can discover various symmetries such as the rotation group $\mathrmSO(n)$, restricted Lorentz group $\mathrmSO(1,3)^+$ in trajectory prediction and top-quark tagging tasks. The learned symmetry can also be readily used in several existing equivariant neural networks to improve accuracy and generalization in prediction.
Boosting Offline Reinforcement Learning with Action Preference Query
Authors: Yang, Qisen and Wang, Shenzhi and Lin, Matthieu Gaetan and Song, Shiji and Huang, Gao
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Training practical agents usually involve offline and online reinforcement learning (RL) to balance the policy’s performance and interaction costs. In particular, online fine-tuning has become a commonly used method to correct the erroneous estimates of out-of-distribution data learned in the offline training phase. However, even limited online interactions can be inaccessible or catastrophic for high-stake scenarios like healthcare and autonomous driving. In this work, we introduce an interaction-free training scheme dubbed Offline-with-Action-Preferences (OAP). The main insight is that, compared to online fine-tuning, querying the preferences between pre-collected and learned actions can be equally or even more helpful to the erroneous estimate problem. By adaptively encouraging or suppressing policy constraint according to action preferences, OAP could distinguish overestimation from beneficial policy improvement and thus attains a more accurate evaluation of unseen data. Theoretically, we prove a lower bound of the behavior policy’s performance improvement brought by OAP. Moreover, comprehensive experiments on the D4RL benchmark and state-of-the-art algorithms demonstrate that OAP yields higher (29% on average) scores, especially on challenging AntMaze tasks (98% higher).
Towards Controlled Data Augmentations for Active Learning
Authors: Yang, Jianan and Wang, Haobo and Wu, Sai and Chen, Gang and Zhao, Junbo
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The mission of active learning is to identify the most valuable data samples, thus attaining decent performance with much fewer samples. The data augmentation techniques seem straightforward yet promising to enhance active learning by extending the exploration of the input space, which helps locate more valuable samples. In this work, we thoroughly study the coupling of data augmentation and active learning, thereby proposing Controllable Augmentation ManiPulator for Active Learning. In contrast to the few prior works that touched on this line, CAMPAL emphasizes a purposeful, tighten, and better-controlled integration of data augmentation into active learning in three folds: (i)-carefully designed augmentation policies applied separately on labeled and unlabeled data pools; (ii)-controlled and quantifiably optimizable augmentation strengths; (iii)-full and flexible coverage for most (if not all) active learning schemes. Theories are proposed and associated with the development of key components in CAMPAL. Through extensive empirical experiments, we bring the performance of active learning methods to a new level: an absolute performance boost of 16.99% on CIFAR-10 and 12.25 on SVHN with 1,000 annotated samples. Codes are available at https://github.com/jnzju/CAMPAL.
What is Essential for Unseen Goal Generalization of Offline Goal-conditioned RL?
Authors: Yang, Rui and Yong, Lin and Ma, Xiaoteng and Hu, Hao and Zhang, Chongjie and Zhang, Tong
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Offline goal-conditioned RL (GCRL) offers a way to train general-purpose agents from fully offline datasets. In addition to being conservative within the dataset, the generalization ability to achieve unseen goals is another fundamental challenge for offline GCRL. However, to the best of our knowledge, this problem has not been well studied yet. In this paper, we study out-of-distribution (OOD) generalization of offline GCRL both theoretically and empirically to identify factors that are important. In a number of experiments, we observe that weighted imitation learning enjoys better generalization than pessimism-based offline RL method. Based on this insight, we derive a theory for OOD generalization, which characterizes several important design choices. We then propose a new offline GCRL method, Generalizable Offline goAl-condiTioned RL (GOAT), by combining the findings from our theoretical and empirical studies. On a new benchmark containing 9 independent identically distributed (IID) tasks and 17 OOD tasks, GOAT outperforms current state-of-the-art methods by a large margin.
Neural Prediction Errors enable Analogical Visual Reasoning in Human Standard Intelligence Tests
Authors: Yang, Lingxiao and You, Hongzhi and Zhen, Zonglei and Wang, Dahui and Wan, Xiaohong and Xie, Xiaohua and Zhang, Ru-Yuan
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Deep neural networks have long been criticized for lacking the ability to perform analogical visual reasoning. Here, we propose a neural network model to solve Raven’s Progressive Matrices (RPM) - one of the standard intelligence tests in human psychology. Specifically, we design a reasoning block based on the well-known concept of prediction error (PE) in neuroscience. Our reasoning block uses convolution to extract abstract rules from high-level visual features of the 8 context images and generates the features of a predicted answer. PEs are then calculated between the predicted features and those of the 8 candidate answers, and are then passed to the next stage. We further integrate our novel reasoning blocks into a residual network and build a new Predictive Reasoning Network (PredRNet). Extensive experiments show that our proposed PredRNet achieves state-of-the-art average performance on several important RPM benchmarks. PredRNet also shows good generalization abilities in a variety of out-of-distribution scenarios and other visual reasoning tasks. Most importantly, our PredRNet forms low-dimensional representations of abstract rules and minimizes hierarchical prediction errors during model training, supporting the critical role of PE minimization in visual reasoning. Our work highlights the potential of using neuroscience theories to solve abstract visual reasoning problems in artificial intelligence. The code is available at https://github.com/ZjjConan/AVR-PredRNet.
Change is Hard: A Closer Look at Subpopulation Shift
Authors: Yang, Yuzhe and Zhang, Haoran and Katabi, Dina and Ghassemi, Marzyeh
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Machine learning models often perform poorly on subgroups that are underrepresented in the training data. Yet, little is understood on the variation in mechanisms that cause subpopulation shifts, and how algorithms generalize across such diverse shifts at scale. In this work, we provide a fine-grained analysis of subpopulation shift. We first propose a unified framework that dissects and explains common shifts in subgroups. We then establish a comprehensive benchmark of 20 state-of-the-art algorithms evaluated on 12 real-world datasets in vision, language, and healthcare domains. With results obtained from training over 10,000 models, we reveal intriguing observations for future progress in this space. First, existing algorithms only improve subgroup robustness over certain types of shifts but not others. Moreover, while current algorithms rely on group-annotated validation data for model selection, we find that a simple selection criterion based on worst-class accuracy is surprisingly effective even without any group information. Finally, unlike existing works that solely aim to improve worst-group accuracy (WGA), we demonstrate the fundamental tradeoff between WGA and other important metrics, highlighting the need to carefully choose testing metrics. Code and data are available at: https://github.com/YyzHarry/SubpopBench.
Continual Task Allocation in Meta-Policy Network via Sparse Prompting
Authors: Yang, Yijun and Zhou, Tianyi and Jiang, Jing and Long, Guodong and Shi, Yuhui
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: How to train a generalizable meta-policy by continually learning a sequence of tasks? It is a natural human skill yet challenging to achieve by current reinforcement learning: the agent is expected to quickly adapt to new tasks (plasticity) meanwhile retaining the common knowledge from previous tasks (stability). We address it by "Continual Task Allocation via Sparse Prompting (CoTASP)", which learns over-complete dictionaries to produce sparse masks as prompts extracting a sub-network for each task from a meta-policy network. CoTASP trains a policy for each task by optimizing the prompts and the sub-network weights alternatively. The dictionary is then updated to align the optimized prompts with tasks’ embedding, thereby capturing tasks’ semantic correlations. Hence, relevant tasks share more neurons in the meta-policy network due to similar prompts while cross-task interference causing forgetting is effectively restrained. Given a meta-policy and dictionaries trained on previous tasks, new task adaptation reduces to highly efficient sparse prompting and sub-network finetuning. In experiments, CoTASP achieves a promising plasticity-stability trade-off without storing or replaying any past tasks’ experiences. It outperforms existing continual and multi-task RL methods on all seen tasks, forgetting reduction, and generalization to unseen tasks.
Hyperbolic Representation Learning: Revisiting and Advancing
Authors: Yang, Menglin and Zhou, Min and Ying, Rex and Chen, Yankai and King, Irwin
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: The non-Euclidean geometry of hyperbolic spaces has recently garnered considerable attention in the realm of representation learning. Current endeavors in hyperbolic representation largely presuppose that the underlying hierarchies can be automatically inferred and preserved through the adaptive optimization process. This assumption, however, is questionable and requires further validation. In this work, we first introduce a position-tracking mechanism to scrutinize existing prevalent hyperbolic models, revealing that the learned representations are sub-optimal and unsatisfactory. To address this, we propose a simple yet effective method, hyperbolic informed embedding (HIE), by incorporating cost-free hierarchical information deduced from the hyperbolic distance of the node to the origin (i.e., induced hyperbolic norm) to advance existing hyperbolic models. The proposed method HIE is both task-agnostic and model-agnostic, enabling its seamless integration with a broad spectrum of models and tasks. Extensive experiments across various models and different tasks demonstrate the versatility and adaptability of the proposed method. Remarkably, our method achieves a remarkable improvement of up to 21.4% compared to the competing baselines.
Which is Better for Learning with Noisy Labels: The Semi-supervised Method or Modeling Label Noise?
Authors: Yao, Yu and Gong, Mingming and Du, Yuxuan and Yu, Jun and Han, Bo and Zhang, Kun and Liu, Tongliang
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: In real life, accurately annotating large-scale datasets is sometimes difficult. Datasets used for training deep learning models are likely to contain label noise. To make use of the dataset containing label noise, two typical methods have been proposed. One is to employ the semi-supervised method by exploiting labeled <em>confident examples</em> and unlabeled <em>unconfident examples</em>. The other one is to <em>model label noise</em> and design <em>statistically consistent</em> classifiers. A natural question remains unsolved: which one should be used for a specific real-world application? In this paper, we answer the question from the perspective of <em>causal data generative process</em>. Specifically, the performance of the semi-supervised based method depends heavily on the data generative process while the method modeling label-noise is not influenced by the generation process. For example, for a given dataset, if it has a causal generative structure that the features cause the label, the semi-supervised based method would not be helpful. When the causal structure is unknown, we provide an intuitive method to discover the causal structure for a given dataset containing label noise.
How Bad is Top-$K$ Recommendation under Competing Content Creators?
Authors: Yao, Fan and Li, Chuanhao and Nekipelov, Denis and Wang, Hongning and Xu, Haifeng
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: This study explores the impact of content creators’ competition on user welfare in recommendation platforms, as well as the long-term dynamics of relevance-driven recommendations. We establish a model of creator competition, under the setting where the platform uses a top-$K$ recommendation policy, user decisions are guided by the Random Utility model, and creators, in absence of explicit utility functions, employ arbitrary no-regret learning algorithms for strategy updates. We study the user welfare guarantee through the lens of Price of Anarchy and show that the fraction of user welfare loss due to creator competition is always upper bounded by a small constant depending on $K$ and randomness in user decisions; we also prove the tightness of this bound. Our result discloses an intrinsic merit of the relevance-driven recommendation policy, as long as users’ decisions involve randomness and the platform provides reasonably many alternatives to its users.
MultiAdam: Parameter-wise Scale-invariant Optimizer for Multiscale Training of Physics-informed Neural Networks
Authors: Yao, Jiachen and Su, Chang and Hao, Zhongkai and Liu, Songming and Su, Hang and Zhu, Jun
Published in: Proceedings of the 40th International Conference on Machine Learning (Main Conference Track), 2023

Abstract: Physics-informed Neural Networks (PINNs) have recently achieved remarkable progress in solving Partial Differential Equations (PDEs) in various fields by minimizing a weighted sum of PDE loss and boundary loss. However, there are several critical challenges in the training of PINNs, including the lack of theoretical frameworks and the imbalance between PDE loss and boundary loss. In this paper, we present an analysis of second-order non-homogeneous PDEs, which are classified into three categories and applicable to various common problems. We also characterize the connections between the training loss and actual error, guaranteeing convergence under mild conditions. The theoretical analysis inspires us to further propose MultiAdam, a scale-invariant optimizer that leverages gradient momentum to parameter-wisely balance the loss terms. Extensive experiment results on multiple problems from different physical domains demonstrate that our MultiAdam solver can improve the predictive accuracy by 1-2 orders of magnitude compared with strong baselines.