ICLR 2024 Papers

Federated learning (FL) inevitably confronts the challenge of system heterogeneity in practical scenarios. To enhance the capabilities of most model-homogeneous FL methods in handling system heterogeneity, we propose a training scheme that can extend their capabilities to cope with this challenge. In this paper, we commence our study with a detailed exploration of homogeneous and heterogeneous FL settings and discover three key observations: (1) a positive correlation between client performance and layer similarities, (2) higher similarities in the shallow layers in contrast to the deep layers, and (3) the smoother gradients distributions indicate the higher layer similarities. Building upon these observations, we propose InCo Aggregation that leverages internal cross-layer gradients, a mixture of gradients from shallow and deep layers within a server model, to augment the similarity in the deep layers without requiring additional communication between clients. Furthermore, our methods can be tailored to accommodate model-homogeneous FL methods such as FedAvg, FedProx, FedNova, Scaffold, and MOON, to expand their capabilities to handle the system heterogeneity. Copious experimental results validate the effectiveness of InCo Aggregation, spotlighting internal cross-layer gradients as a promising avenue to enhance the performance in heterogeneous FL.

Unsupervised graph anomaly detection has been widely used in real-world applications. Existing methods primarily focus on local inconsistency mining (LIM), based on the intuition that establishing high similarities between abnormal nodes and their neighbors is difficult. However, the message passing employed by graph neural networks (GNNs) results in local anomaly signal loss, as GNNs tend to make connected nodes similar, which conflicts with the LIM intuition. In this paper, we propose GADAM, a novel framework that not only resolves the conflict between LIM and message passing but also leverages message passing to augment anomaly detection through a transformative approach to anomaly mining beyond LIM. Specifically, we first propose an efficient MLP-based LIM approach to obtain local anomaly scores in a conflict-free way. Next, we introduce a novel approach to capture anomaly signals from a global perspective. This involves a hybrid attention based adaptive message passing, enabling nodes to selectively absorb abnormal or normal signals from their surroundings. Extensive experiments conducted on nine benchmark datasets, including two large-scale OGB datasets, demonstrate that GADAM surpassinges existing state-of-the-art methods in terms of both effectiveness and efficiency.

Recently, diffusion probabilistic models have attracted attention in generative time series forecasting due to their remarkable capacity to generate high-fidelity samples. However, the effective utilization of their strong modeling ability in the probabilistic time series forecasting task remains an open question, partially due to the challenge of instability arising from their stochastic nature. To address this challenge, we introduce a novel Multi-Granularity Time Series Diffusion (MG-TSD) model, which achieves state-of-the-art predictive performance by leveraging the inherent granularity levels within the data as given targets at intermediate diffusion steps to guide the learning process of diffusion models. The way to construct the targets is motivated by the observation that forward process of the diffusion model, which sequentially corrupts the data distribution to a standard normal distribution, intuitively aligns with the process of smoothing fine-grained data into a coarse-grained representation, both of which result in a gradual loss of fine distribution features. In the study, we derive a novel multi-granularity guidance diffusion loss function and propose a concise implementation method to effectively utilize coarse-grained data across various granularity levels. More importantly, our approach does not rely on additional external data, making it versatile and applicable across various domains. Extensive experiments conducted on real-world datasets demonstrate that our MG-TSD model outperforms existing time series prediction methods.

Evaluation of Large Language Models (LLMs) is challenging because instruction-following necessitates alignment with human values and the required set of skills varies depending on the instruction. However, previous studies have mainly focused on coarse-grained evaluation (i.e. overall preference-based evaluation), which limits interpretability since it does not consider the nature of user instructions that require instance-wise skill composition. In this paper, we introduce FLASK (Fine-grained Language Model Evaluation based on Alignment Skill Sets), a fine-grained evaluation protocol for both human-based and model-based evaluation which decomposes coarse-level scoring to a skill set-level scoring for each instruction. We experimentally observe that the fine-graininess of evaluation is crucial for attaining a holistic view of model performance and increasing the reliability of the evaluation. Using FLASK, we compare multiple open-source and proprietary LLMs and observe a high correlation between model-based and human-based evaluations.

Updating truncated Singular Value Decomposition (SVD) has extensive applications in representation learning. The continuous evolution of massive-scaled data matrices in practical scenarios highlights the importance of aligning SVD-based models with fast-paced updates. Recent methods for updating truncated SVD can be recognized as Rayleigh-Ritz projection procedures where their projection matrices are augmented based on the original singular vectors. However, the updating process in these methods densifies the update matrix and applies the projection to all singular vectors, resulting in inefficiency. This paper presents a novel method for dynamically approximating the truncated SVD of a sparse and temporally evolving matrix. The proposed method takes advantage of sparsity in the orthogonalization process of the augment matrices and employs an extended decomposition to store projections in the column space of singular vectors independently. Numerical experimental results on updating truncated SVD for evolving sparse matrices show an order of magnitude improvement in the efficiency of our proposed method while maintaining precision comparing to previous methods.

Graph Neural Networks (GNNs) have been widely adopted for drug discovery with molecular graphs. Nevertheless, current GNNs mainly excel in leveraging short-range interactions (SRI) but struggle to capture long-range interactions (LRI), both of which are crucial for determining molecular properties. To tackle this issue, we propose a method to abstract the collective information of atomic groups into a few $\textit{Neural Atoms}$ by implicitly projecting the atoms of a molecular. Specifically, we explicitly exchange the information among neural atoms and project them back to the atoms’ representations as an enhancement. With this mechanism, neural atoms establish the communication channels among distant nodes, effectively reducing the interaction scope of arbitrary node pairs into a single hop. To provide an inspection of our method from a physical perspective, we reveal its connection to the traditional LRI calculation method, Ewald Summation. The Neural Atom can enhance GNNs to capture LRI by approximating the potential LRI of the molecular. We conduct extensive experiments on four long-range graph benchmarks, covering graph-level and link-level tasks on molecular graphs. We achieve up to a 27.32% and 38.27% improvement in the 2D and 3D scenarios, respectively. Empirically, our method can be equipped with an arbitrary GNN to help capture LRI. Code and datasets are publicly available in https://github.com/tmlr-group/NeuralAtom.

When operating in service of people, robots need to optimize rewards aligned with end-user preferences. Since robots will rely on raw perceptual inputs, their rewards will inevitably use visual representations. Recently there has been excitement in using representations from pre-trained visual models, but key to making these work in robotics is fine-tuning, which is typically done via proxy tasks like dynamics prediction or enforcing temporal cycle-consistency. However, all these proxy tasks bypass the human’s input on what matters to them, exacerbating spurious correlations and ultimately leading to behaviors that are misaligned with user preferences. In this work, we propose that robots should leverage human feedback to align their visual representations with the end-user and disentangle what matters for the task. We propose Representation-Aligned Preference-based Learning (RAPL), a method for solving the visual representation alignment problem and visual reward learning problem through the lens of preference-based learning and optimal transport. Across experiments in X MAGICAL and in robotic manipulation, we find that RAPL’s reward consistently generates preferred robot behaviors with high sample efficiency, and shows strong zero-shot generalization when the visual representation is learned from a different embodiment than the robot’s.

Machine-based prediction of real-world events is garnering attention due to its potential for informed decision-making. Whereas traditional forecasting predominantly hinges on structured data like time-series, recent breakthroughs in language models enable predictions using unstructured text. In particular, (Zou et al., 2022) unveils AutoCast, a new benchmark that employs news articles for answering forecasting queries. Nevertheless, existing methods still trail behind human performance. The cornerstone of accurate forecasting, we argue, lies in identifying a concise, yet rich subset of news snippets from a vast corpus. With this motivation, we introduce AutoCast++, a zero-shot ranking-based context retrieval system, tailored to sift through expansive news document collections for event forecasting. Our approach first re-ranks articles based on zero-shot question-passage relevance, honing in on semantically pertinent news. Following this, the chosen articles are subjected to zero-shot summarization to attain succinct context. Leveraging a pre-trained language model, we conduct both the relevance evaluation and article summarization without needing domain-specific training. Notably, recent articles can sometimes be at odds with preceding ones due to new facts or unanticipated incidents, leading to fluctuating temporal dynamics. To tackle this, our re-ranking mechanism gives preference to more recent articles, and we further regularize the multi-passage representation learning to align with human forecaster responses made on different dates. Empirical results underscore marked improvements across multiple metrics, improving the performance for multiple-choice questions (MCQ) by 48% and true/false (TF) questions by up to 8%. Code is available at https://github.com/BorealisAI/Autocast-plus-plus.

The Vision Transformer (ViT) has emerged as a powerful architecture for various computer vision tasks. Nonetheless, this comes with substantially heavier computational costs than Convolutional Neural Networks (CNNs). The attention mechanism in ViTs, which integrates information from different image patches to the class token ([CLS]), renders traditional structured pruning methods used in CNNs unsuitable. To overcome this issue, we propose SynergisTic pAtch pRuning (STAR) that unifies intra-layer and inter-layer patch importance scoring. Specifically, our approach combines a) online evaluation of intra-layer importance for the [CLS] and b) offline evaluation of the inter-layer importance of each patch. The two importance scores are fused by minimizing a weighted average of Kullback-Leibler (KL) Divergences and patches are successively pruned at each layer by maintaining only the top-k most important ones. Unlike prior art that relies on manual selection of the pruning rates at each layer, we propose an automated method for selecting them based on offline-derived metrics. We also propose a variant that uses these rates as weighted percentile parameters (for the layer-wise normalized scores), thus leading to an alternate adaptive rate selection technique that is input-based. Extensive experiments demonstrate the significant acceleration of the inference with minimal performance degradation. For instance, on the ImageNet dataset, the pruned DeiT-Small reaches a throughput of 4,256 images/s, which is over 66\% higher than the much smaller (unpruned) DeiT-Tiny model, while having a substantially higher accuracy (+6.8\% Top-1 and +3.1\% Top-5).

Many recent efforts augment language models with retrieval, by adding retrieved data to the input context. For this approach to succeed, the retrieved data must be added at both training and test time. Moreover, as input length grows linearly with the size of retrieved data, cost in computation and memory grows quadratically for modern Transformers. To avoid these complications, we simply fine-tune the model on retrieved data at test time, using its standard training setup. We build a large-scale distributed index based on text embeddings of the Pile dataset. For each test input, our system retrieves its neighbors and fine-tunes the model on their text. Surprisingly, retrieving and training on as few as 20 neighbors, each for only one gradient iteration, drastically improves performance across more than 20 language modeling tasks in the Pile. For example, test-time training with nearest neighbors significantly narrows the performance gap between a small GPT-2 and a GPT-Neo model more than 10 times larger. Sufficient index quality and size, however, are necessary. Our work establishes a first baseline of test-time training for language modeling.

Early stopping methods in deep learning face the challenge of balancing the volume of training and validation data, especially in the presence of label noise. Concretely, sparing more data for validation from training data would limit the performance of the learned model, yet insufficient validation data could result in a sub-optimal selection of the desired model. In this paper, we propose a novel early stopping method called Label Wave, which does not require validation data for selecting the desired model in the presence of label noise. It works by tracking the changes in the model's predictions on the training set during the training process, aiming to halt training before the model unduly fits mislabeled data. This method is empirically supported by our observation that minimum fluctuations in predictions typically occur at the training epoch before the model excessively fits mislabeled data. Through extensive experiments, we show both the effectiveness of the Label Wave method across various settings and its capability to enhance the performance of existing methods for learning with noisy labels.

Vision Transformer (ViT) has emerged as a powerful architecture in the realm of modern computer vision. However, its application in certain imaging fields, such as microscopy and satellite imaging, presents unique challenges. In these domains, images often contain multiple channels, each carrying semantically distinct and independent information. Furthermore, the model must demonstrate robustness to sparsity in input channels, as they may not be densely available during training or testing. In this paper, we propose a modification to the ViT architecture that enhances reasoning across the input channels and introduce Hierarchical Channel Sampling (HCS) as an additional regularization technique to ensure robustness when only partial channels are presented during test time. Our proposed model, ChannelViT, constructs patch tokens independently from each input channel and utilizes a learnable channel embedding that is added to the patch tokens, similar to positional embeddings. We evaluate the performance of ChannelViT on ImageNet, JUMP-CP (microscopy cell imaging), and So2Sat (satellite imaging). Our results show that ChannelViT outperforms ViT on classification tasks and generalizes well, even when a subset of input channels is used during testing. Across our experiments, HCS proves to be a powerful regularizer, independent of the architecture employed, suggesting itself as a straightforward technique for robust ViT training. Lastly, we find that ChannelViT generalizes effectively even when there is limited access to all channels during training, highlighting its potential for multi-channel imaging under real-world conditions with sparse sensors. Our code is available at https://github.com/insitro/ChannelViT.

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

Spiking neural networks (SNNs), attributed to the binary, event-driven nature of spikes, possess heightened biological plausibility and enhanced energy efficiency on neuromorphic hardware compared to analog neural networks (ANNs). Mainstream SNN training schemes apply backpropagation-through-time (BPTT) with surrogate gradients to replace the non-differentiable spike emitting process during backpropagation. While achieving competitive performance, the requirement for storing intermediate information at all time-steps incurs higher memory consumption and fails to fulfill the online property crucial to biological brains. Our work focuses on online training techniques, aiming for memory efficiency while preserving biological plausibility. The limitation of not having access to future information in early time steps in online training has constrained previous efforts to incorporate advantageous modules such as batch normalization. To address this problem, we propose Online Spiking Renormalization (OSR) to ensure consistent parameters between testing and training, and Online Threshold Stabilizer (OTS) to stabilize neuron firing rates across time steps. Furthermore, we design a novel online approach to compute the sample mean and variance over time for OSR. Experiments conducted on various datasets demonstrate the proposed method's superior performance among SNN online training algorithms. Our code is available at https://github.com/zhuyaoyu/SNN-online-normalization.

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

Real-world Super-Resolution (Real-SR) methods focus on dealing with diverse real-world images and have attracted increasing attention in recent years. The key idea is to use a complex and high-order degradation model to mimic real-world degradations. Although they have achieved impressive results in various scenarios, they are faced with the obstacle of evaluation. Currently, these methods are only assessed by their average performance on a small set of degradation cases randomly selected from a large space, which fails to provide a comprehensive understanding of their overall performance and often yields inconsistent and potentially misleading results. To overcome the limitation in evaluation, we propose SEAL, a framework for systematic evaluation of real-SR. In particular, we cluster the extensive degradation space to create a set of representative degradation cases, which serves as a comprehensive test set. Next, we propose a coarse-to-fine evaluation protocol to measure the distributed and relative performance of real-SR methods on the test set. The protocol incorporates two new metrics: acceptance rate (AR) and relative performance ratio (RPR), derived from acceptance and excellence lines. Under SEAL, we benchmark existing real-SR methods, obtain new observations and insights into their performance, and develop a new strong baseline. We consider SEAL as the first step towards creating an unbiased and comprehensive real-SR evaluation platform, which can promote the development of real-SR.

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

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

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