ICLR 2025 Papers

Temporally causal representation learning aims to identify the latent causal process from time series observations, but most methods require the assumption that the latent causal processes do not have instantaneous relations. Although some recent methods achieve identifiability in the instantaneous causality case, they require either interventions on the latent variables or grouping of the observations, which are in general difficult to obtain in real-world scenarios. To fill this gap, we propose an \textbf{ID}entification framework for instantane\textbf{O}us \textbf{L}atent dynamics (\textbf{IDOL}) by imposing a sparse influence constraint that the latent causal processes have sparse time-delayed and instantaneous relations. Specifically, we establish identifiability results of the latent causal process based on sufficient variability and the sparse influence constraint by employing contextual information of time series data. Based on these theories, we incorporate a temporally variational inference architecture to estimate the latent variables and a gradient-based sparsity regularization to identify the latent causal process. Experimental results on simulation datasets illustrate that our method can identify the latent causal process. Furthermore, evaluations on multiple human motion forecasting benchmarks with instantaneous dependencies indicate the effectiveness of our method in real-world settings.

Recent work has shown that Transformers trained from scratch can successfully solve various arithmetic and algorithmic tasks, such as adding numbers and computing parity. While these Transformers generalize well on unseen inputs of the same length, they struggle with length generalization, i.e., handling inputs of unseen lengths. In this work, we demonstrate that looped Transformers with an adaptive number of steps significantly improve length generalization. We focus on tasks with a known iterative solution, involving multiple iterations of a RASP-L operation—a length-generalizable operation that can be expressed by a finite-sized Transformer. We train looped Transformers using our proposed learning algorithm and observe that they learn highly length-generalizable solutions for various tasks.

Although larger datasets are crucial for training large deep models, the rapid growth of dataset size has brought a significant challenge in terms of considerable training costs, which even results in prohibitive computational expenses. Dataset Distillation becomes a popular technique recently to reduce the dataset size via learning a highly compact set of representative exemplars, where the model trained with these exemplars ideally should have comparable performance with respect to the one trained with the full dataset. While most of existing works upon dataset distillation focus on supervised datasets, \todo{we instead aim to distill images and their self-supervisedly trained representations into a distilled set. This procedure, named as Self-Supervised Dataset Distillation, effectively extracts rich information from real datasets, yielding the distilled sets with enhanced cross-architecture generalizability.} Particularly, in order to preserve the key characteristics of original dataset more faithfully and compactly, several novel techniques are proposed: 1) we introduce an innovative parameterization upon images and representations via distinct low-dimensional bases, where the base selection for parameterization is experimentally shown to play a crucial role; 2) we tackle the instability induced by the randomness of data augmentation -- a key component in self-supervised learning but being underestimated in the prior work of self-supervised dataset distillation -- by utilizing predetermined augmentations; 3) we further leverage a lightweight network to model the connections among the representations of augmented views from the same image, leading to more compact pairs of distillation. Extensive experiments conducted on various datasets validate the superiority of our approach in terms of distillation efficiency, cross-architecture generalization, and transfer learning performance.

We study programmatic weak supervision, where in contrast to labeled data, we have access to \emph{weak labelers}, each of which either abstains or provides noisy labels corresponding to any input. Most previous approaches typically employ latent generative models that model the joint distribution of the weak labels and the latent ``true'' label. The caveats are that this relies on assumptions that may not always hold in practice such as conditional independence assumptions over the joint distribution of the weak labelers and the latent true label, and more general implicit inductive biases in the latent generative models. In this work, we consider a more explicit form of side-information that can be leveraged to denoise the weak labeler, namely the bounds on the average error of the weak labelers. We then propose a novel but natural weak supervision objective that minimizes a regularization functional subject to satisfying these bounds. This turns out to be a difficult constrained optimization problem due to discontinuous accuracy bound constraints. We provide a continuous optimization formulation for this objective through an alternating minimization algorithm that iteratively computes soft pseudo labels on the unlabeled data satisfying the constraints while being close to the model, and then updates the model on these labels until all the constraints are satisfied. We follow this with a theoretical analysis of this approach and provide insights into its denoising effects in training discriminative models given multiple weak labelers. Finally, we demonstrate the superior performance and robustness of our method on a popular weak supervision benchmark.

Semantic text embedding is essential to many tasks in Natural Language Processing (NLP). While black-box models are capable of generating high-quality embeddings, their lack of interpretability limits their use in tasks that demand transparency. Recent approaches have improved interpretability by leveraging domain-expert-crafted or LLM-generated questions, but these methods rely heavily on expert input or well-prompt design, which restricts their generalizability and ability to generate discriminative questions across a wide range of tasks. To address these challenges, we introduce \algo{CQG-MBQA} (Contrastive Question Generation - Multi-task Binary Question Answering), a general framework for producing interpretable semantic text embeddings across diverse tasks. Our framework systematically generates highly discriminative, low cognitive load yes/no questions through the \algo{CQG} method and answers them efficiently with the \algo{MBQA} model, resulting in interpretable embeddings in a cost-effective manner. We validate the effectiveness and interpretability of \algo{CQG-MBQA} through extensive experiments and ablation studies, demonstrating that it delivers embedding quality comparable to many advanced black-box models while maintaining inherently interpretability. Additionally, \algo{CQG-MBQA} outperforms other interpretable text embedding methods across various downstream tasks. The source code is available at \url{https://github.com/dukesun99/CQG-MBQA}.

The evolution of biological neural systems has led to both modularity and sparse coding, which enables energy efficiency and robustness across the diversity of tasks in the lifespan. In contrast, standard neural networks rely on dense, non-specialized architectures, where all model parameters are simultaneously updated to learn multiple tasks, leading to interference. Current sparse neural network approaches aim to alleviate this issue but are hindered by limitations such as 1) trainable gating functions that cause representation collapse, 2) disjoint experts that result in redundant computation and slow learning, and 3) reliance on explicit input or task IDs that limit flexibility and scalability. In this paper we propose Conditionally Overlapping Mixture of ExperTs (COMET), a general deep learning method that addresses these challenges by inducing a modular, sparse architecture with an exponential number of overlapping experts. COMET replaces the trainable gating function used in Sparse Mixture of Experts with a fixed, biologically inspired random projection applied to individual input representations. This design causes the degree of expert overlap to depend on input similarity, so that similar inputs tend to share more parameters. This results in faster learning per update step and improved out-of-sample generalization. We demonstrate the effectiveness of COMET on a range of tasks, including image classification, language modeling, and regression, using several popular deep learning architectures.

In the domain of machine learning, the assumption that training and test data share the same distribution is often violated in real-world scenarios, requiring effective out-of-distribution (OOD) detection. This paper presents a novel OOD detection method that leverages the unique local neuroplasticity property of Kolmogorov-Arnold Networks (KANs). Unlike traditional multilayer perceptrons, KANs exhibit local plasticity, allowing them to preserve learned information while adapting to new tasks. Our method compares the activation patterns of a trained KAN against its untrained counterpart to detect OOD samples. We validate our approach on benchmarks from image and medical domains, demonstrating superior performance and robustness compared to state-of-the-art techniques. These results underscore the potential of KANs in enhancing the reliability of machine learning systems in diverse environments.

Time series analysis plays a critical role in numerous applications, supporting tasks such as forecasting, classification, anomaly detection, and imputation. In this work, we present the time series pattern machine (TSPM), a model designed to excel in a broad range of time series tasks through powerful representation and pattern extraction capabilities. Traditional time series models often struggle to capture universal patterns, limiting their effectiveness across diverse tasks. To address this, we define multiple scales in the time domain and various resolutions in the frequency domain, employing various mixing strategies to extract intricate, task-adaptive time series patterns. Specifically, we introduce TimeMixer++, a general-purpose TSPM that processes multi-scale time series using (1) multi-resolution time imaging (MRTI), (2) time image decomposition (TID), (3) multi-scale mixing (MCM), and (4) multi-resolution mixing (MRM) to extract comprehensive temporal patterns. MRTI transforms multi-scale time series into multi-resolution time images, capturing patterns across both temporal and frequency domains. TID leverages dual-axis attention to extract seasonal and trend patterns, while MCM hierarchically aggregates these patterns across scales. MRM adaptively integrates all representations across resolutions. TimeMixer++ achieves state-of-the-art performance across 8 time series analytical tasks, consistently surpassing both general-purpose and task-specific models. Our work marks a promising step toward the next generation of TSPMs, paving the way for further advancements in time series analysis.

Increase in data, size, or compute can lead to sudden learning of specific capabilities by a neural network---a phenomenon often called "emergence". Beyond scientific understanding, establishing the causal factors underlying such emergent capabilities is crucial to enable risk regulation frameworks for AI. In this work, we seek inspiration from study of emergent properties in other fields and propose a phenomenological definition for the concept in the context of neural networks. Our definition implicates the acquisition of general regularities underlying the data-generating process as a cause of sudden performance growth for specific, narrower tasks. We empirically investigate this definition by proposing an experimental system grounded in a context-sensitive formal language, and find that Transformers trained to perform tasks on top of strings from this language indeed exhibit emergent capabilities. Specifically, we show that once the language's underlying grammar and context-sensitivity inducing regularities are learned by the model, performance on narrower tasks suddenly begins to improve. We then analogize our network's learning dynamics with the process of percolation on a bipartite graph, establishing a formal phase transition model that predicts the shift in the point of emergence observed in our experiments when intervening on the data regularities. Overall, our experimental and theoretical frameworks yield a step towards better defining, characterizing, and predicting emergence in neural networks.

Selecting data for training machine learning models is crucial since large, web-scraped, real datasets contain noisy artifacts that affect the quality and relevance of individual data points. These noisy artifacts will impact model performance. We formulate this problem as a data valuation task, assigning a value to data points in the training set according to how similar or dissimilar they are to a clean and curated validation set. Recently, *LAVA* (Just et al., 2023) demonstrated the use of optimal transport (OT) between a large noisy training dataset and a clean validation set, to value training data efficiently, without the dependency on model performance. However, the *LAVA* algorithm requires the entire dataset as an input, this limits its application to larger datasets. Inspired by the scalability of stochastic (gradient) approaches which carry out computations on *batches* of data points instead of the entire dataset, we analogously propose *SAVA*, a scalable variant of *LAVA* with its computation on batches of data points. Intuitively, *SAVA* follows the same scheme as *LAVA* which leverages the hierarchically defined OT for data valuation. However, while *LAVA* processes the whole dataset, *SAVA* divides the dataset into batches of data points, and carries out the OT problem computation on those batches. Moreover, our theoretical derivations on the trade-off of using entropic regularization for OT problems include refinements of prior work. We perform extensive experiments, to demonstrate that *SAVA* can scale to large datasets with millions of data points and does not trade off data valuation performance. Our Github repository is available at \url{https://github.com/skezle/sava}.

This paper investigates *list replicability* [Dixon et al., 2023] in the context of multi-armed (also linear) bandits (MAB). We define an algorithm $A$ for MAB to be $(\ell,\delta)$-list replicable if with probability at least $1-\delta$, $A$ has at most $\ell$ traces in independent executions even with different random bits, where a trace means sequence of arms played during an execution. For $k$-armed bandits, although the total number of traces can be $\Omega(k^T)$ for a time horizon $T$, we present several surprising upper bounds that either independent of or logarithmic of $T$: (1) a $(2^{k},\delta)$-list replicable algorithm with near-optimal regret, $\widetilde{O}({\sqrt{kT}})$, (2) a $(O(k/\delta),\delta)$-list replicable algorithm with regret $\widetilde{O}\left(\frac{k}{\delta}\sqrt{kT}\right)$, (3) a $((k+1)^{B-1}, \delta)$-list replicable algorithm with regret $\widetilde{O}(k^{\frac{3}{2}}T^{{\frac{1}{2}}+2^{-(B+1)}})$ for any integer $B>1$. On the other hand, for the sublinear regret regime, we establish a matching lower bound on the list complexity (parameter $\ell$). We prove that there is no $(k-1,\delta)$-list replicable algorithm with $o(T)$-regret. This is optimal in list complexity in the sub-linear regret regime as there is a $(k, 0)$-list replicable algorithm with $O(T^{2/3})$-regret. We further show that for linear bandits with $d$-dimensional features, there is a $\widetilde{O}(d^2T^{1/2+2^{-(B+1)}})$-regret algorithm with $((2d+1)^{B-1},\delta)$-list replicability, for $B>1$, even when the number of possible arms can be infinite.

Online unsupervised reinforcement learning (URL) can discover diverse skills via reward-free pre-training and exhibits impressive downstream task adaptation abilities through further fine-tuning. However, online URL methods face challenges in achieving zero-shot generalization, i.e., directly applying pre-trained policies to downstream tasks without additional planning or learning. In this paper, we propose a novel Dual-Value Forward-Backward representation (DVFB) framework with a contrastive entropy intrinsic reward to achieve both zero-shot generalization and fine-tuning adaptation in online URL. On the one hand, we demonstrate that poor exploration in forward-backward representations can lead to limited data diversity in online URL, impairing successor measures, and ultimately constraining generalization ability. To address this issue, the DVFB framework learns successor measures through a skill value function while promoting data diversity through an exploration value function, thus enabling zero-shot generalization. On the other hand, and somewhat surprisingly, by employing a straightforward dual-value fine-tuning scheme combined with a reward mapping technique, the pre-trained policy further enhances its performance through fine-tuning on downstream tasks, building on its zero-shot performance. Through extensive multi-task generalization experiments, DVFB demonstrates both superior zero-shot generalization (outperforming on all 12 tasks) and fine-tuning adaptation (leading on 10 out of 12 tasks) abilities, surpassing state-of-the-art URL methods.

We introduce MIM (Masked Image Modeling)-Refiner, a contrastive learning boost for pre-trained MIM models. MIM-Refiner is motivated by the insight that strong representations within MIM models generally reside in intermediate layers. Accordingly, MIM-Refiner leverages multiple instance discrimination (ID) heads that are connected to different intermediate layers. In each head, a nearest neighbor ID objective constructs clusters that capture semantic information which improves performance on downstream tasks, including off-the-shelf and fine-tuning settings. The refinement process is short and simple - yet highly effective. Within a few epochs, we refine the features of MIM models from subpar to state-of-the-art, off-the-shelf features. Refining a ViT-H, pre-trained with data2vec 2.0 on ImageNet-1K, sets a new state-of-the-art in linear probing (84.7\%) and low-shot classification among models that are pre-trained on ImageNet-1K. MIM-Refiner efficiently combines the advantages of MIM and ID objectives, enabling scaling ID objectives to billion parameter models using relatively little compute. MIM-Refiner compares favorably against previous state-of-the-art SSL models on various benchmarks such as low-shot classification, long-tailed classification and semantic segmentation.