ICLR 2025 Papers

The versatility of large Transformer-based models has led to many efforts focused on adaptations to other modalities, including time-series data. For instance, one could start from a pre-trained checkpoint of a large language model and attach adapters to recast the new modality (e.g., time-series) as ``language''. Alternatively, one can use a suitably large Transformer-based model, and make some modifications for time-series data. These ideas offer good performance across available benchmarks. But temporal data are quite heterogeneous (e.g., wearable sensors, physiological measurements in healthcare), and unlike text/image corpus, much of it is not publicly available. So, these models need a fair bit of domain-specific fine-tuning to achieve good performance -- this is often expensive or difficult with limited resources. In this paper, we study and characterize the performance profile of a non-generalist approach: our SimpleTM model is specialized for multivariate time-series forecasting. By simple, we mean that the model is lightweight. It is restricted to tokenization based on textbook signal processing ideas (shown to be effective in vision) which are then allowed to attend/interact: via self-attention but also via ways that are a bit more general than dot-product attention, accomplished via basic geometric algebra operations. We show that even a single- or two-layer model gives results that are competitive with much bigger models, including large transformer-based architectures, on most benchmarks commonly reported in the literature.

Deep learning models lack shift invariance, making them sensitive to input shifts that cause changes in output. While recent techniques seek to address this for images, our findings show that these approaches fail to provide shift-invariance in time series, where the data generation mechanism is more challenging due to the interaction of low and high frequencies. Worse, they also decrease performance across several tasks. In this paper, we propose a novel differentiable bijective function that maps samples from their high-dimensional data manifold to another manifold of the same dimension, without any dimensional reduction. Our approach guarantees that samples---when subjected to random shifts---are mapped to a unique point in the manifold while preserving all task-relevant information without loss. We theoretically and empirically demonstrate that the proposed transformation guarantees shift-invariance in deep learning models without imposing any limits to the shift. Our experiments on six time series tasks with state-of-the-art methods show that our approach consistently improves the performance while enabling models to achieve complete shift-invariance without modifying or imposing restrictions on the model's topology. The source code is available on GitHub.

Variational Autoencoders (VAEs) are a powerful framework for learning latent representations of reduced dimensionality, while Neural ODEs excel in learning transient system dynamics. This work combines the strengths of both to generate fast surrogate models with adjustable complexity reacting on time-varying inputs signals. By leveraging the VAE’s dimensionality reduction using a non-hierarchical prior, our method adaptively assigns stochastic noise, naturally complementing known NeuralODE training enhancements and enabling probabilistic time series modeling. We show that standard Latent ODEs struggle with dimensionality reduction in systems with time-varying inputs. Our approach mitigates this by continuously propagating variational parameters through time, establishing fixed information channels in latent space. This results in a flexible and robust method that can learn different system complexities, e.g. deep neural networks or linear matrices. Hereby, it enables efficient approximation of the Koopman operator without the need for predefining its dimensionality. As our method balances dimensionality reduction and reconstruction accuracy, we call it Balanced Neural ODE (B-NODE). We demonstrate the effectiveness of this methods on several academic and real-world test cases, e.g. a power plant or MuJoCo data.

In time-series classification, interpretable models can bring additional insights but be outperformed by deep models since human-understandable features have limited expressivity and flexibility. In this work, we present InterpGN, a framework that integrates an interpretable model and a deep neural network. Within this framework, we introduce a novel gating function design based on the confidence of the interpretable expert, preserving interpretability for samples where interpretable features are significant while also identifying samples that require additional expertise. For the interpretable expert, we incorporate shapelets to effectively model shape-level features for time-series data. We introduce a variant of Shapelet Transforms to build logical predicates using shapelets. Our proposed model achieves comparable performance with state-of-the-art deep learning models while additionally providing interpretable classifiers for various benchmark datasets. We further show that our models improve on quantitative shapelet quality and interpretability metrics over existing shapelet-learning formulations. Finally, we show that our models can integrate additional advanced architectures and be applied to real-world tasks beyond standard benchmarks such as the MIMIC-III and time series extrinsic regression datasets.

The depth of neural networks is a critical factor for their capability, with deeper models often demonstrating superior performance. Motivated by this, significant efforts have been made to enhance layer aggregation - reusing information from previous layers to better extract features at the current layer, to improve the representational power of deep neural networks. However, previous works have primarily addressed this problem from a discrete-state perspective which is not suitable as the number of network layers grows. This paper novelly treats the outputs from layers as states of a continuous process and considers leveraging the state space model (SSM) to design the aggregation of layers in very deep neural networks. Moreover, inspired by its advancements in modeling long sequences, the Selective State Space Models (S6) is employed to design a new module called Selective State Space Model Layer Aggregation (S6LA). This module aims to combine traditional CNN or transformer architectures within a sequential framework, enhancing the representational capabilities of state-of-the-art vision networks. Extensive experiments show that S6LA delivers substantial improvements in both image classification and detection tasks, highlighting the potential of integrating SSMs with contemporary deep learning techniques.

Anomaly detection in multivariate time series is challenging as heterogeneous subsequence anomalies may occur. Reconstruction-based methods, which focus on learning normal patterns in the frequency domain to detect diverse abnormal subsequences, achieve promising results, while still falling short on capturing fine-grained frequency characteristics and channel correlations. To contend with the limitations, we introduce CATCH, a framework based on frequency patching. We propose to patchify the frequency domain into frequency bands, which enhances its ability to capture fine-grained frequency characteristics. To perceive appropriate channel correlations, we propose a Channel Fusion Module (CFM), which features a patch-wise mask generator and a masked-attention mechanism. Driven by a bi-level multi-objective optimization algorithm, the CFM is encouraged to iteratively discover appropriate patch-wise channel correlations, and to cluster relevant channels while isolating adverse effects from irrelevant channels. Extensive experiments on 10 real-world datasets and 12 synthetic datasets demonstrate that CATCH achieves state-of-the-art performance. We make our code and datasets available at https://github.com/decisionintelligence/CATCH.

The attention operator is arguably the key distinguishing factor of transformer architectures, which have demonstrated state-of-the-art performance on a variety of tasks. However, transformer attention operators often impose a significant computational burden, with the computational complexity scaling quadratically with the number of tokens. In this work, we propose a novel transformer attention operator whose computational complexity scales linearly with the number of tokens. We derive our network architecture by extending prior work which has shown that a transformer style architecture naturally arises by "white-box" architecture design, where each layer of the network is designed to implement an incremental optimization step of a maximal coding rate reduction objective (MCR$^2$). Specifically, we derive a novel variational form of the MCR$^2$ objective and show that the architecture that results from unrolled gradient descent of this variational objective leads to a new attention module called Token Statistics Self-Attention ($\texttt{TSSA}$). $\texttt{TSSA}$ has $\textit{linear computational and memory complexity}$ and radically departs from the typical attention architecture that computes pairwise similarities between tokens. Experiments on vision, language, and long sequence tasks show that simply swapping $\texttt{TSSA}$ for standard self-attention, which we refer to as the Token Statistics Transformer ($\texttt{ToST}$), achieves competitive performance with conventional transformers while being significantly more computationally efficient and interpretable. Our results also somewhat call into question the conventional wisdom that pairwise similarity style attention mechanisms are critical to the success of transformer architectures.

Photoplethysmography (PPG) is the leading non-invasive technique for monitoring biosignals and cardiovascular health, with widespread adoption in both clinical settings and consumer wearable devices. While machine learning models trained on PPG signals have shown promise, they tend to be task-specific and struggle with generalization. Current research is limited by the use of single-device datasets, insufficient exploration of out-of-domain generalization, and a lack of publicly available models, which hampers reproducibility. To address these limitations, we present PaPaGei, the first open foundation model for PPG signals. The model is pre-trained on over 57,000 hours of data, comprising 20 million unlabeled PPG segments from publicly available datasets. We introduce a novel representation learning approach that leverages domain knowledge of PPG signal morphology across individuals, enabling the capture of richer representations compared to traditional contrastive learning methods. We evaluate PaPaGei against state-of-the-art time-series foundation models and self-supervised learning benchmarks across 20 tasks from 10 diverse datasets, spanning cardiovascular health, sleep disorders, pregnancy monitoring, and wellbeing assessment. Our model demonstrates superior performance, improving classification and regression metrics by 6.3% and 2.9% respectively in at least 14 tasks. Notably, PaPaGei achieves these results while being more data- and parameter-efficient, outperforming models that are 70x larger. Beyond accuracy, we examine model robustness across different skin tones, establishing a benchmark for bias evaluation in future models. PaPaGei can serve as both a feature extractor and an encoder for multimodal models, opening up new opportunities for multimodal health monitoring. Models, data, and code are available at: https://github.com/nokia-bell-labs/papagei-foundation-model

Dynamic graphs capture evolving interactions between entities, such as in social networks, online learning platforms, and crowdsourcing projects. For dynamic graph modeling, dynamic graph neural networks (DGNNs) have emerged as a mainstream technique. However, they are generally pre-trained on the link prediction task, leaving a significant gap from the objectives of downstream tasks such as node classification. To bridge the gap, prompt-based learning has gained traction on graphs, but most existing efforts focus on static graphs, neglecting the evolution of dynamic graphs. In this paper, we propose DyGPrompt, a novel pre-training and prompt learning framework for dynamic graph modeling. First, we design dual prompts to address the gap in both task objectives and temporal variations across pre-training and downstream tasks. Second, we recognize that node and time patterns often characterize each other, and propose dual condition-nets to model the evolving node-time patterns in downstream tasks. Finally, we thoroughly evaluate and analyze DyGPrompt through extensive experiments on four public datasets.

Air pollution significantly threatens human health and ecosystems, necessitating effective air quality prediction to inform public policy. Traditional approaches are generally categorized into physics-based and data-driven models. Physics-based models usually struggle with high computational demands and closed-system assumptions, while data-driven models may overlook essential physical dynamics, confusing the capturing of spatiotemporal correlations. Although some physics-guided approaches combine the strengths of both models, they often face a mismatch between explicit physical equations and implicit learned representations. To address these challenges, we propose Air-DualODE, a novel physics-guided approach that integrates dual branches of Neural ODEs for air quality prediction. The first branch applies open-system physical equations to capture spatiotemporal dependencies for learning physics dynamics, while the second branch identifies the dependencies not addressed by the first in a fully data-driven way. These dual representations are temporally aligned and fused to enhance prediction accuracy. Our experimental results demonstrate that Air-DualODE achieves state-of-the-art performance in predicting pollutant concentrations across various spatial scales, thereby offering a promising solution for real-world air quality challenges.

Identifying the root causes of anomalies in multivariate time series is challenging due to the complex dependencies among the series. In this paper, we propose a comprehensive approach called AERCA that inherently integrates Granger causal discovery with root cause analysis. By defining anomalies as interventions on the exogenous variables of time series, AERCA not only learns the Granger causality among time series but also explicitly models the distributions of exogenous variables under normal conditions. AERCA then identifies the root causes of anomalies by highlighting exogenous variables that significantly deviate from their normal states. Experiments on multiple synthetic and real-world datasets demonstrate that AERCA can accurately capture the causal relationships among time series and effectively identify the root causes of anomalies.

We present RelCon, a novel self-supervised Relative Contrastive learning approach for training a motion foundation model from wearable accelerometry sensors. First, a learnable distance measure is trained to capture motif similarity and domain-specific semantic information such as rotation invariance. Then, the learned distance provides a measurement of semantic similarity between a pair of accelerometry time-series, which we use to train our foundation model to model relative relationships across time and across subjects. The foundation model is trained on 1 billion segments from 87,376 participants, and achieves strong performance across multiple downstream tasks, including human activity recognition and gait metric regression. To our knowledge, we are the first to show the generalizability of a foundation model with motion data from wearables across distinct evaluation tasks.

Test-time adaptation (TTA) aims to address distribution shifts between source and target data by relying solely on target data during testing. In open-world scenarios, models often encounter noisy samples, i.e., samples outside the in-distribution (ID) label space. Leveraging the zero-shot capability of pre-trained vision-language models (VLMs), this paper introduces Zero-Shot Noisy TTA (ZS-NTTA), focusing on adapting the model to target data with noisy samples during test-time in a zero-shot manner. In the preliminary study, we reveal that existing TTA methods suffer from a severe performance decline under ZS-NTTA, often lagging behind even the frozen model. We conduct comprehensive experiments to analyze this phenomenon, revealing that the negative impact of unfiltered noisy data outweighs the benefits of clean data during model updating. In addition, as these methods adopt the adapting classifier to implement ID classification and noise detection sub-tasks, the ability of the model in both sub-tasks is largely hampered. Based on this analysis, we propose a novel framework that decouples the classifier and detector, focusing on developing an individual detector while keeping the classifier (including the backbone) frozen. Technically, we introduce the Adaptive Noise Detector (AdaND), which utilizes the frozen model's outputs as pseudo-labels to train a noise detector for detecting noisy samples effectively. To address clean data streams, we further inject Gaussian noise during adaptation, preventing the detector from misclassifying clean samples as noisy. Beyond the ZS-NTTA, AdaND can also improve the zero-shot out-of-distribution (ZS-OOD) detection ability of VLMs. Extensive experiments show that our method outperforms in both ZS-NTTA and ZS-OOD detection. On ImageNet, AdaND achieves a notable improvement of $8.32\%$ in harmonic mean accuracy ($\text{Acc}_\text{H}$) for ZS-NTTA and $9.40\%$ in FPR95 for ZS-OOD detection, compared to state-of-the-art methods. Importantly, AdaND is computationally efficient and comparable to the model-frozen method. The code is publicly available at: https://github.com/tmlr-group/ZS-NTTA.

Modeling the dynamics of complex real-world systems from temporal snapshot data is crucial for understanding phenomena such as gene regulation, climate change, and financial market fluctuations. Researchers have recently proposed a few methods based either on the Schroedinger Bridge or Flow Matching to tackle this problem, but these approaches remain limited in their ability to effectively combine data from multiple time points and different experimental settings. This integration is essential in real-world scenarios where observations from certain combinations of time points and experimental conditions are missing, either because of experimental costs or sensory failure. To address this challenge, we propose a novel method named Multi-Marginal Flow Matching (MMFM). MMFM first constructs a flow using smooth spline-based interpolation across time points and conditions and regresses it with a neural network using the classifier-free guided Flow Matching framework. This framework allows for the sharing of contextual information about the dynamics across multiple trajectories. We demonstrate the effectiveness of our method on both synthetic and real-world datasets, including a recent single-cell genomics data set with around a hundred chemical perturbations across time points. Our results show that MMFM significantly outperforms existing methods at imputing data at missing time points.

The Koopman theory, which enables the transformation of nonlinear systems into linear representations, is a powerful and efficient tool to model and control nonlinear systems. However, the ability of the Koopman operator to model complex systems, particularly time-varying systems, is limited by the fixed linear state-space representation. To address the limitation, the large language model, Mamba, is considered a promising strategy for enhancing modeling capabilities while preserving the linear state-space structure. In this paper, we propose a new framework, the Mamba-based Koopman operator (MamKO), which provides enhanced model prediction capability and adaptability, as compared to Koopman models with constant Koopman operators. Inspired by the Mamba structure, MamKO generates Koopman operators from online data; this enables the model to effectively capture the dynamic behaviors of the nonlinear system over time. A model predictive control system is then developed based on the proposed MamKO model. The modeling and control performance of the proposed method is evaluated through experiments on benchmark time-invariant and time-varying systems. The experimental results demonstrate the superiority of the proposed approach. Additionally, we perform ablation experiments to test the effectiveness of individual components of MamKO. This approach unlocks new possibilities for integrating large language models with control frameworks, and it achieves a good balance between advanced modeling capabilities and real-time control implementation efficiency.

Diffusion models have emerged as highly effective techniques for inpainting, however, they remain constrained by slow sampling rates. While recent advances have enhanced generation quality, they have also increased sampling time, thereby limiting scalability in real-world applications. We investigate the generative sampling process of diffusion-based inpainting models and observe that these models make minimal use of the input condition during the initial sampling steps. As a result, the sampling trajectory deviates from the data manifold, requiring complex synchronization mechanisms to realign the generation process. To address this, we propose Time-aware Diffusion Paint (TD-Paint), a novel approach that adapts the diffusion process by modeling variable noise levels at the pixel level. This technique allows the model to efficiently use known pixel values from the start, guiding the generation process toward the target manifold. By embedding this information early in the diffusion process, TD-Paint significantly accelerates sampling without compromising image quality. Unlike conventional diffusion-based inpainting models, which require a dedicated architecture or an expensive generation loop, TD-Paint achieves faster sampling times without architectural modifications. Experimental results across three datasets show that TD-Paint outperforms state-of-the-art diffusion models while maintaining lower complexity.

We propose MoE-F — a formalized mechanism for combining N pre-trained expert Large Language Models (LLMs) in online time-series prediction tasks by adaptively forecasting the best weighting of LLM predictions at every time step. Our mechanism leverages the conditional information in each expert's running performance to forecast the best combination of LLMs for predicting the time series in its next step. Diverging from static (learned) Mixture of Experts (MoE) methods, our approach employs time-adaptive stochastic filtering techniques to combine experts. By framing the expert selection problem as a finite state-space, continuous-time Hidden Markov model (HMM), we can leverage the Wohman-Shiryaev filter. Our approach first constructs N parallel filters corresponding to each of the N individual LLMs. Each filter proposes its best combination of LLMs, given the information that they have access to. Subsequently, the N filter outputs are optimally aggregated to maximize their robust predictive power, and this update is computed efficiently via a closed-form expression, thus generating our ensemble predictor. Our contributions are: - **(I)** the MoE-F algorithm — deployable as a plug-and-play filtering harness, - **(II)** theoretical optimality guarantees of the proposed filtering-based gating algorithm (via optimality guarantees for its parallel Bayesian filtering and its robust aggregation steps), and - **(III)** empirical evaluation and ablative results using state-of-the-art foundational and MoE LLMs on a real-world _Financial Market Movement_ task where MoE-F attains a remarkable 17% absolute and 48.5% relative F1 measure improvement over the next best performing individual LLM expert predicting short-horizon market movement based on streaming news. Further, we provide empirical evidence of substantial performance gains in applying MoE-F over specialized models in the _long-horizon time-series forecasting_ domain. Code available on github: https://github.com/raeidsaqur/moe-f

Recently, generative models have shown considerable promise in unsupervised time series anomaly detection. Nonetheless, the task of effectively capturing complex temporal patterns and minimizing false alarms becomes increasingly challenging when dealing with non-stationary time series, characterized by continuously fluctuating statistical attributes and joint distributions. To confront these challenges, we underscore the benefits of multi-resolution modeling, which improves the ability to distinguish between anomalies and non-stationary behaviors by leveraging correlations across various resolution scales. In response, we introduce a **M**ulti-Res**o**lution **De**composable Diffusion **M**odel (MODEM), which integrates a coarse-to-fine diffusion paradigm with a frequency-enhanced decomposable network to adeptly navigate the intricacies of non-stationarity. Technically, the coarse-to-fine diffusion model embeds cross-resolution correlations into the forward process to optimize diffusion transitions mathematically. It then innovatively employs low-resolution recovery to guide the reverse trajectories of high-resolution series in a coarse-to-fine manner, enhancing the model's ability to learn and elucidate underlying temporal patterns. Furthermore, the frequency-enhanced decomposable network operates in the frequency domain to extract globally shared time-invariant information and time-variant temporal dynamics for accurate series reconstruction. Extensive experiments conducted across five real-world datasets demonstrate that our proposed MODEM achieves state-of-the-art performance and can be generalized to other time series tasks.

Aligning with personalized preferences, which vary significantly across cultural, educational, and political differences, poses a significant challenge due to the computational costs and data demands of traditional alignment methods. In response, this paper presents Personalized Alignment at Decoding-time (PAD), a novel framework designed to align LLM outputs with diverse personalized preferences during the inference phase, eliminating the need for additional training. By introducing a unique personalized reward modeling strategy, this framework decouples the text generation process from personalized preferences, facilitating the generation of generalizable token-level personalized rewards. The PAD algorithm leverages these rewards to guide the decoding process, dynamically tailoring the base model’s predictions to personalized preferences. Extensive experimental results demonstrate that PAD not only outperforms existing training-based alignment methods in terms of aligning with diverse preferences but also shows significant generalizability to preferences unseen during training and scalability across different base models. This work advances the capability of LLMs to meet user needs in real-time applications, presenting a substantial step forward in personalized LLM alignment.