ICLR 2024 Papers

Representation learning is all about discovering the hidden modular attributes that generate the data faithfully. We explore the potential of Denoising Diffusion Probabilistic Model (DM) in unsupervised learning of the modular attributes. We build a theoretical framework that connects the diffusion time-steps and the hidden attributes, which serves as an effective inductive bias for unsupervised learning. Specifically, the forward diffusion process incrementally adds Gaussian noise to samples at each time-step, which essentially collapses different samples into similar ones by losing attributes, e.g., fine-grained attributes such as texture are lost with less noise added (i.e., early time-steps), while coarse-grained ones such as shape are lost by adding more noise (i.e., late time-steps). To disentangle the modular attributes, at each time-step t, we learn a t-specific feature to compensate for the newly lost attribute, and the set of all {1,...,t}-specific features, corresponding to the cumulative set of lost attributes, are trained to make up for the reconstruction error of a pre-trained DM at time-step t. On CelebA, FFHQ, and Bedroom datasets, the learned feature significantly improves attribute classification and enables faithful counterfactual generation, e.g., interpolating only one specified attribute between two images, validating the disentanglement quality. Codes are in https://github.com/yue-zhongqi/diti.

Training deep neural networks (DNNs) is computationally expensive, which is problematic especially when performing duplicated or similar training runs in model ensemble or fine-tuning pre-trained models, for example. Once we have trained one DNN on some dataset, we have its learning trajectory (i.e., a sequence of intermediate parameters during training) which may potentially contain useful information for learning the dataset. However, there has been no attempt to utilize such information of a given learning trajectory for another training. In this paper, we formulate the problem of "transferring" a given learning trajectory from one initial parameter to another one (named *learning transfer problem*) and derive the first algorithm to approximately solve it by matching gradients successively along the trajectory via permutation symmetry. We empirically show that the transferred parameters achieve non-trivial accuracy before any direct training, and can be trained significantly faster than training from scratch.

Deep long-tailed recognition (DTLR) has attracted much attention due to its close touch with realistic scenarios. Recent advances have focused on re-balancing across various aspects, e.g., sampling strategy, loss re-weighting, logit adjustment, and input/parameter perturbation, to name a few. However, few studies have considered dynamic re-balancing to address intrinsic optimization conflicts. In this paper, we first empirically argue that the optimizations of mainstream DLTR methods are still dominated by some categories (e.g., major) due to a fixed re-balancing strategy. Thus, they fail to deal with gradient conflicts among categories, which naturally deduces the motivation for reaching Pareto optimal solutions. Unfortunately, a naive integration of multi-objective optimization (MOO) with DLTR methods is not applicable due to the gap between multi-task learning (MTL) and DLTR, and can in turn lead to class-specific feature degradation. Thus, we provide effective alternatives by decoupling MOO-based MTL from the temporal rather than structure perspective, and enhancing it via optimizing variability collapse loss motivated by the derived MOO-based DLTR generalization bound. Moreover, we resort to anticipating worst-case optimization with theoretical insights to further ensure convergence. We build a Pareto deep long-tailed recognition method termed PLOT upon the proposed MOO framework. Extensive evaluations demonstrate that our method not only generally improves mainstream pipelines, but also achieves an augmented version to realize state-of-the-art performance across multiple benchmarks.

Transformer models exhibit in-context learning: the ability to accurately predict the response to a novel query based on illustrative examples in the input sequence, which contrasts with traditional in-weights learning of query-output relationships. What aspects of the training data distribution and architecture favor in-context vs in-weights learning? Recent work has shown that specific distributional properties inherent in language, such as burstiness, large dictionaries and skewed rank-frequency distributions, control the trade-off or simultaneous appearance of these two forms of learning. We first show that these results are recapitulated in a minimal attention-only network trained on a simplified dataset. In-context learning (ICL) is driven by the abrupt emergence of an induction head, which subsequently competes with in-weights learning. By identifying progress measures that precede in-context learning and targeted experiments, we construct a two-parameter model of an induction head which emulates the full data distributional dependencies displayed by the attention-based network. A phenomenological model of induction head formation traces its abrupt emergence to the sequential learning of three nested logits enabled by an intrinsic curriculum. We propose that the sharp transitions in attention-based networks arise due to a specific chain of multi-layer operations necessary to achieve ICL, which is implemented by nested nonlinearities sequentially learned during training.

Integrating a notion of symmetry into point cloud neural networks is a provably effective way to improve their generalization capability. Of particular interest are $E(3)$ equivariant point cloud networks where Euclidean transformations applied to the inputs are preserved in the outputs. Recent efforts aim to extend networks that are equivariant with respect to a single global $E(3)$ transformation, to accommodate inputs made of multiple parts, each of which exhibits local $E(3)$ symmetry. In practical settings, however, the partitioning into individually transforming regions is unknown a priori. Errors in the partition prediction would unavoidably map to errors in respecting the true input symmetry. Past works have proposed different ways to predict the partition, which may exhibit uncontrolled errors in their ability to maintain equivariance to the actual partition. To this end, we introduce APEN: a general framework for constructing approximate piecewise-$E(3)$ equivariant point networks. Our framework offers an adaptable design to guaranteed bounds on the resulting piecewise $E(3)$ equivariance approximation errors. Our primary insight is that functions which are equivariant with respect to a finer partition (compared to the unknown true partition) will also maintain equivariance in relation to the true partition. Leveraging this observation, we propose a compositional design for a partition prediction model. It initiates with a fine partition and incrementally transitions towards a coarser subpartition of the true one, consistently maintaining piecewise equivariance in relation to the current partition. As a result, the equivariance approximation error can be bounded solely in terms of (i) uncertainty quantification of the partition prediction, and (ii) bounds on the probability of failing to suggest a proper subpartition of the ground truth one. We demonstrate the practical effectiveness of APEN using two data types exemplifying part-based symmetry: (i) real-world scans of room scenes containing multiple furniture-type objects; and, (ii) human motions, characterized by articulated parts exhibiting rigid movement. Our empirical results demonstrate the advantage of integrating piecewise $E(3)$ symmetry into network design, showing a distinct improvement in generalization accuracy compared to prior works for both classification and segmentation tasks

Graph contrastive learning (GCL) has become a powerful tool for learning graph data, but its scalability remains a significant challenge. In this work, we propose a simple yet effective training framework called Structural Compression (StructComp) to address this issue. Inspired by a sparse low-rank approximation on the diffusion matrix, StructComp trains the encoder with the compressed nodes. This allows the encoder not to perform any message passing during the training stage, and significantly reduces the number of sample pairs in the contrastive loss. We theoretically prove that the original GCL loss can be approximated with the contrastive loss computed by StructComp. Moreover, StructComp can be regarded as an additional regularization term for GCL models, resulting in a more robust encoder. Empirical studies on various datasets show that StructComp greatly reduces the time and memory consumption while improving model performance compared to the vanilla GCL models and scalable training methods.

Recently, Input Mixup, which augments virtual samples by interpolating input features and corresponding labels, is one of the promising methods to alleviate the over-fitting problem on various domains including image classification and natural language processing because of its ability to generate a variety of virtual samples, and ease of usability and versatility. However, designing Input Mixup for the node classification is still challenging due to the irregularity issue that each node contains a different number of neighboring nodes for input and the alignment issue that how to align and interpolate two sets of neighboring nodes is not well-defined when two nodes are interpolated. To address the issues, this paper proposes a novel Mixup method, called iGraphMix, tailored to node classification. Our method generates virtual nodes and their edges by interpolating input features and labels, and attaching sampled neighboring nodes. The virtual graphs generated by iGraphMix serve as inputs for graph neural networks (GNNs) training, thereby facilitating its easy application to various GNNs and enabling effective combination with other augmentation methods. We mathematically prove that training GNNs with iGraphMix leads to better generalization performance compared to that without augmentation, and our experiments support the theoretical findings.

Data augmentation is one of the most prevalent tools in deep learning, underpinning many recent advances, including those from classification, generative models, and representation learning. The standard approach to data augmentation combines simple transformations like rotations and flips to generate new images from existing ones. However, these new images lack diversity along key semantic axes present in the data. Current augmentations cannot alter the high-level semantic attributes, such as animal species present in a scene, to enhance the diversity of data. We address the lack of diversity in data augmentation with image-to-image transformations parameterized by pre-trained text-to-image diffusion models. Our method edits images to change their semantics using an off-the-shelf diffusion model, and generalizes to novel visual concepts from a few labelled examples. We evaluate our approach on few-shot image classification tasks, and on a real-world weed recognition task, and observe an improvement in accuracy in tested domains.

While graph neural networks (GNNs) are widely used for node and graph representation learning tasks, the reliability of GNN uncertainty estimates under distribution shifts remains relatively under-explored. Indeed, while post-hoc calibration strategies can be used to improve in-distribution calibration, they need not also improve calibration under distribution shift. However, techniques which produce GNNs with better intrinsic uncertainty estimates are particularly valuable, as they can always be combined with post-hoc strategies later. Therefore, in this work, we propose G-$\Delta$UQ, a novel training framework designed to improve intrinsic GNN uncertainty estimates. Our framework adapts the principle of stochastic data centering to graph data through novel graph anchoring strategies, and is able to support partially stochastic GNNs. While, the prevalent wisdom is that fully stochastic networks are necessary to obtain reliable estimates, we find that the functional diversity induced by our anchoring strategies when sampling hypotheses renders this unnecessary and allows us to support G-$\Delta$UQ on pretrained models. Indeed, through extensive evaluation under covariate, concept and graph size shifts, we show that G-$\Delta$UQ leads to better calibrated GNNs for node and graph classification. Further, it also improves performance on the uncertainty-based tasks of out-of-distribution detection and generalization gap estimation. Overall, our work provides insights into uncertainty estimation for GNNs, and demonstrates the utility of G-$\Delta$UQ in obtaining reliable estimates.

Large Language Models (LLMs) excel in various tasks, but they rely on carefully crafted prompts that often demand substantial human effort. To automate this process, in this paper, we propose a novel framework for discrete prompt optimization, called EvoPrompt, which borrows the idea of evolutionary algorithms (EAs) as they exhibit good performance and fast convergence. To enable EAs to work on discrete prompts, which are natural language expressions that need to be coherent and human-readable, we connect LLMs with EAs. This approach allows us to simultaneously leverage the powerful language processing capabilities of LLMs and the efficient optimization performance of EAs. Specifically, abstaining from any gradients or parameters, EvoPrompt starts from a population of prompts and iteratively generates new prompts with LLMs based on the evolutionary operators, improving the population based on the development set. We optimize prompts for both closed- and open-source LLMs including GPT-3.5 and Alpaca, on 31 datasets covering language understanding, generation tasks, as well as BIG-Bench Hard (BBH) tasks. EvoPrompt significantly outperforms human-engineered prompts and existing methods for automatic prompt generation (e.g., up to 25% on BBH). Furthermore, EvoPrompt demonstrates that connecting LLMs with EAs creates synergies, which could inspire further research on the combination of LLMs and conventional algorithms.

Given the ever-increasing size of modern neural networks, the significance of sparse architectures has surged due to their accelerated inference speeds and minimal memory demands. When it comes to global pruning techniques, Iterative Magnitude Pruning (IMP) still stands as a state-of-the-art algorithm despite its simple nature, particularly in extremely sparse regimes. In light of the recent finding that the two successive matching IMP solutions are linearly connected without a loss barrier, we propose Sparse Weight Averaging with Multiple Particles (SWAMP), a straightforward modification of IMP that achieves performance comparable to an ensemble of two IMP solutions. For every iteration, we concurrently train multiple sparse models, referred to as particles, using different batch orders yet the same matching ticket, and then weight average such models to produce a single mask. We demonstrate that our method consistently outperforms existing baselines across different sparsities through extensive experiments on various neural network structures and data.

Electrocardiograms (ECG) are widely employed as a diagnostic tool for monitoring electrical signals originating from a heart. Recent machine learning research efforts have focused on the application of screening various diseases using ECG signals. However, adapting to the application of screening disease is challenging in that labeled ECG data are limited. Achieving general representation through self-supervised learning (SSL) is a well-known approach to overcome the scarcity of labeled data; however, a naive application of SSL to ECG data, without considering the spatial-temporal relationships inherent in ECG signals, may yield suboptimal results. In this paper, we introduce ST-MEM (Spatio-Temporal Masked Electrocardiogram Modeling), designed to learn spatio-temporal features by reconstructing masked 12-lead ECG data. ST-MEM outperforms other SSL baseline methods in various experimental settings for arrhythmia classification tasks. Moreover, we demonstrate that ST-MEM is adaptable to various lead combinations. Through quantitative and qualitative analysis, we show a spatio-temporal relationship within ECG data. Our code is available at https://github.com/bakqui/ST-MEM.

Masked time series modeling has recently gained much attention as a self-supervised representation learning strategy for time series. Inspired by masked image modeling in computer vision, recent works first patchify and partially mask out time series, and then train Transformers to capture the dependencies between patches by predicting masked patches from unmasked patches. However, we argue that capturing such patch dependencies might not be an optimal strategy for time series representation learning; rather, learning to embed patches independently results in better time series representations. Specifically, we propose to use 1) the simple patch reconstruction task, which autoencode each patch without looking at other patches, and 2) the simple patch-wise MLP that embeds each patch independently. In addition, we introduce complementary contrastive learning to hierarchically capture adjacent time series information efficiently. Our proposed method improves time series forecasting and classification performance compared to state-of-the-art Transformer-based models, while it is more efficient in terms of the number of parameters and training time. Code is available at this repository: https://github.com/seunghan96/pits.

Modern deep learning requires large volumes of data, which could contain sensitive or private information that cannot be leaked. Recent work has shown for homogeneous neural networks a large portion of this training data could be reconstructed with only access to the trained network parameters. While the attack was shown to work empirically, there exists little formal understanding of its effective regime and which datapoints are susceptible to reconstruction. In this work, we first build a stronger version of the dataset reconstruction attack and show how it can provably recover the \emph{entire training set} in the infinite width regime. We then empirically study the characteristics of this attack on two-layer networks and reveal that its success heavily depends on deviations from the frozen infinite-width Neural Tangent Kernel limit. Next, we study the nature of easily-reconstructed images. We show that both theoretically and empirically, reconstructed images tend to ``outliers'' in the dataset, and that these reconstruction attacks can be used for \textit{dataset distillation}, that is, we can retrain on reconstructed images and obtain high predictive accuracy.

Deep graph clustering has recently received significant attention due to its ability to enhance the representation learning capabilities of models in unsupervised scenarios. Nevertheless, deep clustering for temporal graphs, which could capture crucial dynamic interaction information, has not been fully explored. It means that in many clustering-oriented real-world scenarios, temporal graphs can only be processed as static graphs. This not only causes the loss of dynamic information but also triggers huge computational consumption. To solve the problem, we propose a general framework for deep Temporal Graph Clustering called TGC, which introduces deep clustering techniques to suit the interaction sequence-based batch-processing pattern of temporal graphs. In addition, we discuss differences between temporal graph clustering and static graph clustering from several levels. To verify the superiority of the proposed framework TGC, we conduct extensive experiments. The experimental results show that temporal graph clustering enables more flexibility in finding a balance between time and space requirements, and our framework can effectively improve the performance of existing temporal graph learning methods. The code is released: https://github.com/MGitHubL/Deep-Temporal-Graph-Clustering.

Out-of-distribution (OOD) generalization is critical for machine learning models deployed in the real world. However, achieving this can be fundamentally challenging, as it requires the ability to learn invariant features across different domains or environments. In this paper, we propose a novel framework HYPO (HYPerspherical OOD generalization) that provably learns domain-invariant representations in a hyperspherical space. In particular, our hyperspherical learning algorithm is guided by intra-class variation and inter-class separation principles—ensuring that features from the same class (across different training domains) are closely aligned with their class prototypes, while different class prototypes are maximally separated. We further provide theoretical justifications on how our prototypical learning objective improves the OOD generalization bound. Through extensive experiments on challenging OOD benchmarks, we demonstrate that our approach outperforms competitive baselines and achieves superior performance. Code is available at https://github.com/deeplearning-wisc/hypo.

Federated Long-Tailed Learning (Fed-LT), a paradigm wherein data collected from decentralized local clients manifests a globally prevalent long-tailed distribution, has garnered considerable attention in recent times. In the context of Fed-LT, existing works have predominantly centered on addressing the data imbalance issue to enhance the efficacy of the generic global model while neglecting the performance at the local level. In contrast, conventional Personalized Federated Learning (pFL) techniques are primarily devised to optimize personalized local models under the presumption of a balanced global data distribution. This paper introduces an approach termed Federated Local and Generic Model Training in Fed-LT (FedLoGe), which enhances both local and generic model performance through the integration of representation learning and classifier alignment within a neural collapse framework. Our investigation reveals the feasibility of employing a shared backbone as a foundational framework for capturing overarching global trends, while concurrently employing individualized classifiers to encapsulate distinct refinements stemming from each client’s local features. Building upon this discovery, we establish the Static Sparse Equiangular Tight Frame Classifier (SSE-C), inspired by neural collapse principles that naturally prune extraneous noisy features and foster the acquisition of potent data representations. Furthermore, leveraging insights from imbalance neural collapse's classifier norm patterns, we develop Global and Local Adaptive Feature Realignment (GLA-FR) via an auxiliary global classifier and personalized Euclidean norm transfer to align global features with client preferences. Extensive experimental results on CIFAR-10/100-LT, ImageNet, and iNaturalist demonstrate the advantage of our method over state-of-the-art pFL and Fed-LT approaches.

Real-time recurrent learning (RTRL) for sequence-processing recurrent neural networks (RNNs) offers certain conceptual advantages over backpropagation through time (BPTT). RTRL requires neither caching past activations nor truncating context, and enables online learning. However, RTRL's time and space complexity make it impractical. To overcome this problem, most recent work on RTRL focuses on approximation theories, while experiments are often limited to diagnostic settings. Here we explore the practical promise of RTRL in more realistic settings. We study actor-critic methods that combine RTRL and policy gradients, and test them in several subsets of DMLab-30, ProcGen, and Atari-2600 environments. On DMLab memory tasks, our system trained on fewer than 1.2B environmental frames is competitive with or outperforms well-known IMPALA and R2D2 baselines trained on 10B frames. To scale to such challenging tasks, we focus on certain well-known neural architectures with element-wise recurrence, allowing for tractable RTRL without approximation. Importantly, we also discuss rarely addressed limitations of RTRL in real-world applications, such as its complexity in the multi-layer case.

We propose a game-based formulation for learning dimensionality-reducing representations of feature vectors, when only a prior knowledge on future prediction tasks is available. In this game, the first player chooses a representation, and then the second player adversarially chooses a prediction task from a given class, representing the prior knowledge. The first player aims to minimize, and the second player to maximize, the regret: The minimal prediction loss using the representation, compared to the same loss using the original features. We consider the canonical setting in which the representation, the response to predict and the predictors are all linear functions, and the loss function is the mean squared error. We derive the theoretically optimal representation in pure strategies, which shows the effectiveness of the prior knowledge, and the optimal regret in mixed strategies, which shows the usefulness of randomizing the representation. For general representation, prediction and loss functions, we propose an efficient algorithm to optimize a randomized representation. The algorithm only requires the gradients of the loss function, and is based on incrementally adding a representation rule to a mixture of such rules.