ICLR 2025 Papers

Understanding the dynamics of causal structures is crucial for uncovering the underlying processes in time series data. Previous approaches rely on static assumptions, where contemporaneous and time-lagged dependencies are assumed to have invariant topological structures. However, these models fail to capture the evolving causal relationship between variables when the underlying process exhibits such dynamics. To address this limitation, we propose DyCAST, a novel framework designed to learn dynamic causal structures in time series using Neural Ordinary Differential Equations (Neural ODEs). The key innovation lies in modeling the temporal dynamics of the contemporaneous structure, drawing inspiration from recent advances in Neural ODEs on constrained manifolds. We reformulate the task of learning causal structures at each time step as solving the solution trajectory of a Neural ODE on the directed acyclic graph (DAG) manifold. To accommodate high-dimensional causal structures, we extend DyCAST by learning the temporal dynamics of the hidden state for contemporaneous causal structure. Experiments on both synthetic and real-world datasets demonstrate that DyCAST achieves superior or comparable performance compared to existing causal discovery models.

Federated learning (FL) with differential privacy (DP) provides a framework for collaborative machine learning, enabling clients to train a shared model while adhering to strict privacy constraints. The framework allows each client to have an individual privacy guarantee, e.g., by adding different amounts of noise to each client's model updates. One underlying assumption is that all clients spend their privacy budgets uniformly over time (learning rounds). However, it has been shown in the literature that learning in early rounds typically focuses on more coarse-grained features that can be learned at lower signal-to-noise ratios while later rounds learn fine-grained features that benefit from higher signal-to-noise ratios. Building on this intuition, we propose a time-adaptive DP-FL framework that expends the privacy budget non-uniformly across both time and clients. Our framework enables each client to save privacy budget in early rounds so as to be able to spend more in later rounds when additional accuracy is beneficial in learning more fine-grained features. We theoretically prove utility improvements in the case that clients with stricter privacy budgets spend budgets unevenly across rounds, compared to clients with more relaxed budgets, who have sufficient budgets to distribute their spend more evenly. Our practical experiments on standard benchmark datasets support our theoretical results and show that, in practice, our algorithms improve the privacy-utility trade-offs compared to baseline schemes.

Evaluating the contribution of individual data points to a model's prediction is critical for interpreting model predictions and improving model performance. Existing data contribution methods have been applied to various data types, including tabular data, images, and text; however, their primary focus has been on i.i.d. settings. Despite the pressing need for principled approaches tailored to time series datasets, the problem of estimating data contribution in such settings remains under-explored, possibly due to challenges associated with handling inherent temporal dependencies. This paper introduces TimeInf, a model-agnostic data contribution estimation method for time-series datasets. By leveraging influence scores, TimeInf attributes model predictions to individual time points while preserving temporal structures between the time points. Our empirical results show that TimeInf effectively detects time series anomalies and outperforms existing data attribution techniques as well as state-of-the-art anomaly detection methods. Moreover, TimeInf offers interpretable attributions of data values, allowing us to distinguish diverse anomalous patterns through visualizations. We also showcase a potential application of TimeInf in identifying mislabeled anomalies in the ground truth annotations.

In science, we are often interested in obtaining a generative model of the underlying system dynamics from observed time series. While powerful methods for dynamical systems reconstruction (DSR) exist when data come from a single domain, how to best integrate data from multiple dynamical regimes and leverage it for generalization is still an open question. This becomes particularly important when individual time series are short, and group-level information may help to fill in for gaps in single-domain data. Here we introduce a hierarchical framework that enables to harvest group-level (multi-domain) information while retaining all single-domain characteristics, and showcase it on popular DSR benchmarks, as well as on neuroscience and medical data. In addition to faithful reconstruction of all individual dynamical regimes, our unsupervised methodology discovers common low-dimensional feature spaces in which datasets with similar dynamics cluster. The features spanning these spaces were further dynamically highly interpretable, surprisingly in often linear relation to control parameters that govern the dynamics of the underlying system. Finally, we illustrate transfer learning and generalization to new parameter regimes, paving the way toward DSR foundation models.

In the wild, we often encounter collections of sequential data such as electrocardiograms, motion capture, genomes, and natural language, and sequences may be multichannel or symbolic with nonlinear dynamics. We introduce a method to learn low-dimensional representations of nonlinear sequence and time-series data without supervision which has provable recovery guarantees. The learned representation can be used for downstream machine-learning tasks such as clustering and classification. The method assumes that the observed sequences arise from a common domain, with each sequence following its own autoregressive model, and these models are related through low-rank regularization. We cast the problem as a convex matrix parameter recovery problem using monotone variational inequalities (VIs) and encode the common domain assumption via low-rank constraint across the learned representations, which can learn a subspace approximately spanning the entire domain as well as faithful representations for the dynamics of each individual sequence incorporating the domain information in totality. We show the competitive performance of our method on real-world time-series data with baselines and demonstrate its effectiveness for symbolic text modeling and RNA sequence clustering.

Continuous sparsification strategies are among the most effective methods for reducing the inference costs and memory demands of large-scale neural networks. A key factor in their success is the implicit $L_1$ regularization induced by jointly learning both mask and weight variables, which has been shown experimentally to outperform explicit $L_1$ regularization. We provide a theoretical explanation for this observation by analyzing the learning dynamics, revealing that early continuous sparsification is governed by an implicit $L_2$ regularization that gradually transitions to an $L_1$ penalty over time. Leveraging this insight, we propose a method to dynamically control the strength of this implicit bias. Through an extension of the mirror flow framework, we establish convergence and optimality guarantees in the context of underdetermined linear regression. Our theoretical findings may be of independent interest, as we demonstrate how to enter the rich regime and show that the implicit bias can be controlled via a time-dependent Bregman potential. To validate these insights, we introduce PILoT, a continuous sparsification approach with novel initialization and dynamic regularization, which consistently outperforms baselines in standard experiments.

Deep learning has achieved great success in modeling dynamical systems, providing data-driven simulators to predict complex phenomena, even without known governing equations. However, existing models have two major limitations: their narrow focus on mechanical systems and their tendency to treat systems as monolithic. These limitations reduce their applicability to dynamical systems in other domains, such as electrical and hydraulic systems, and to coupled systems. To address these limitations, we propose Poisson-Dirac Neural Networks (PoDiNNs), a novel framework based on the Dirac structure that unifies the port-Hamiltonian and Poisson formulations from geometric mechanics. This framework enables a unified representation of various dynamical systems across multiple domains as well as their interactions and degeneracies arising from couplings. Our experiments demonstrate that PoDiNNs offer improved accuracy and interpretability in modeling unknown coupled dynamical systems from data.

This paper investigates test-time adaptation (TTA) for regression, where a regression model pre-trained in a source domain is adapted to an unknown target distribution with unlabeled target data. Although regression is one of the fundamental tasks in machine learning, most of the existing TTA methods have classification-specific designs, which assume that models output class-categorical predictions, whereas regression models typically output only single scalar values. To enable TTA for regression, we adopt a feature alignment approach, which aligns the feature distributions between the source and target domains to mitigate the domain gap. However, we found that naive feature alignment employed in existing TTA methods for classification is ineffective or even worse for regression because the features are distributed in a small subspace and many of the raw feature dimensions have little significance to the output. For an effective feature alignment in TTA for regression, we propose Significant-subspace Alignment (SSA). SSA consists of two components: subspace detection and dimension weighting. Subspace detection finds the feature subspace that is representative and significant to the output. Then, the feature alignment is performed in the subspace during TTA. Meanwhile, dimension weighting raises the importance of the dimensions of the feature subspace that have greater significance to the output. We experimentally show that SSA outperforms various baselines on real-world datasets. The code is available at https://github.com/kzkadc/regression-tta.

Time-sensitive machine learning benefits from Sequential Probability Ratio Test (SPRT), which provides an optimal stopping time for early classification of time series. However, in *finite horizon* scenarios, where input lengths are finite, determining the optimal stopping rule becomes computationally intensive due to the need for *backward induction*, limiting practical applicability. We thus introduce FIRMBOUND, an SPRT-based framework that efficiently estimates the solution to backward induction from training data, bridging the gap between optimal stopping theory and real-world deployment. It employs *density ratio estimation* and *convex function learning* to provide statistically consistent estimators for sufficient statistic and conditional expectation, both essential for solving backward induction; consequently, FIRMBOUND minimizes Bayes risk to reach optimality. Additionally, we present a faster alternative using Gaussian process regression, which significantly reduces training time while retaining low deployment overhead, albeit with potential compromise in statistical consistency. Experiments across independent and identically distributed (i.i.d.), non-i.i.d., binary, multiclass, synthetic, and real-world datasets show that FIRMBOUND achieves optimalities in the sense of Bayes risk and speed-accuracy tradeoff. Furthermore, it advances the tradeoff boundary toward optimality when possible and reduces decision-time variance, ensuring reliable decision-making. Code is included in the supplementary materials.

By incorporating physical consistency as inductive bias, deep neural networks display increased generalization capabilities and data efficiency in learning nonlinear dynamic models. However, the complexity of these models generally increases with the system dimensionality, requiring larger datasets, more complex deep networks, and significant computational effort. We propose a novel geometric network architecture to learn physically-consistent reduced-order dynamic parameters that accurately describe the original high-dimensional system behavior. This is achieved by building on recent advances in model-order reduction and by adopting a Riemannian perspective to jointly learn a non-linear structure-preserving latent space and the associated low-dimensional dynamics. Our approach enables accurate long-term predictions of the high-dimensional dynamics of rigid and deformable systems with increased data efficiency by inferring interpretable and physically-plausible reduced Lagrangian models.

Uncertainty quantification in time series prediction is challenging due to the temporal dependence and distribution shift on sequential data. Conformal prediction provides a pivotal and flexible instrument for assessing the uncertainty of machine learning models through prediction sets. Recently, a series of online conformal inference methods updated thresholds of prediction sets by performing online gradient descent on a sequence of quantile loss functions. A drawback of such methods is that they only use the information of revealed non-conformity scores via miscoverage indicators but ignore error quantification, namely the distance between the non-conformity score and the current threshold. To accurately leverage the dynamic of miscoverage error, we propose Error-quantified Conformal Inference (ECI) by smoothing the quantile loss function. ECI introduces a continuous and adaptive feedback scale with the miscoverage error, rather than simple binary feedback in existing methods. We establish a long-term coverage guarantee for ECI under arbitrary dependence and distribution shift. The extensive experimental results show that ECI can achieve valid miscoverage control and output tighter prediction sets than other baselines.

Time-series modeling is broadly adopted to capture underlying patterns present in historical data, allowing prediction of future values. However, one crucial aspect of such modeling is often overlooked: in highly dynamic environments, data distributions can shift drastically within a second or less. Under these circumstances, traditional predictive models, and even online learning methods, struggle to adapt to the ultra-fast and complex distribution shifts present in highly dynamic scenarios. To address this, we propose InstaTrain, a novel learning approach that enables ultra-fast model updates for real-world prediction tasks, thereby keeping pace with rapidly evolving data distributions. In this work, (1) we transform the slow and expensive training process into an ultra-fast natural annealing process within a dynamical system. (2) Leveraging a recently proposed electronic dynamical system, we augment the system with parameter update modules, extending its capabilities to encompass both rapid training and inference. Experimental results on highly dynamic datasets demonstrate that our method achieves orders-of-magnitude improvements in training speed and energy efficiency while delivering superior accuracy compared to baselines running on GPUs.

Estimating heterogeneous treatment effects (HTEs) over time is crucial in many disciplines such as personalized medicine. Existing works for this task have mostly focused on *model-based* learners that adapt specific machine-learning models and adjustment mechanisms. In contrast, model-agnostic learners - so-called *meta-learners* - are largely unexplored. In our paper, we propose several meta-learners that are model-agnostic and thus can be used in combination with arbitrary machine learning models (e.g., transformers) to estimate HTEs over time. We then provide a comprehensive theoretical analysis that characterizes the different learners and that allows us to offer insights into when specific learners are preferable. Furthermore, we propose a novel IVW-DR-learner that (i) uses a doubly robust (DR) and orthogonal loss; and (ii) leverages inverse-variance weights (IVWs) that we derive to stabilize the DR-loss over time. Our IVWs downweight extreme trajectories due to *products* of inverse-propensities in the DR-loss, resulting in a lower estimation variance. Our IVW-DR-learner achieves superior performance in our experiments, particularly in regimes with low overlap and long time horizons.

In this paper, we propose a framework for efficient Source-Free Domain Adaptation (SFDA) in the context of time-series, focusing on enhancing both parameter efficiency and data-sample utilization. Our approach introduces an improved paradigm for source-model preparation and target-side adaptation, aiming to enhance training efficiency during target adaptation. Specifically, we reparameterize the source model's weights in a Tucker-style decomposed manner, factorizing the model into a compact form during the source model preparation phase. During target-side adaptation, only a subset of these decomposed factors is fine-tuned, leading to significant improvements in training efficiency. We demonstrate using PAC Bayesian analysis that this selective fine-tuning strategy implicitly regularizes the adaptation process by constraining the model's learning capacity. Furthermore, this re-parameterization reduces the overall model size and enhances inference efficiency, making the approach particularly well suited for resource-constrained devices. Additionally, we demonstrate that our framework is compatible with various SFDA methods and achieves significant computational efficiency, reducing the number of fine-tuned parameters and inference overhead in terms of MACs by over 90\% while maintaining model performance.

Despite a plethora of anomaly detection models developed over the years, their ability to generalize to unseen anomalies remains an issue, particularly in critical systems. This paper aims to address this challenge by introducing Swift Hydra, a new framework for training an anomaly detection method based on generative AI and reinforcement learning (RL). Through featuring an RL policy that operates on the latent variables of a generative model, the framework synthesizes novel and diverse anomaly samples that are capable of bypassing a detection model. These generated synthetic samples are, in turn, used to augment the detection model, further improving its ability to handle challenging anomalies. Swift Hydra also incorporates Mamba models structured as a Mixture of Experts (MoE) to enable scalable adaptation of the number of Mamba experts based on data complexity, effectively capturing diverse feature distributions without increasing the model’s inference time. Empirical evaluations on ADBench benchmark demonstrate that Swift Hydra outperforms other state-of-the-art anomaly detection models while maintaining a relatively short inference time. From these results, our research highlights a new and auspicious paradigm of integrating RL and generative AI for advancing anomaly detection.

We address the problem of learning ordinary differential equations (ODEs) on manifolds. Existing machine learning methods, particularly those using neural networks, often struggle with high computational demands. To overcome this issue, we introduce a geometrically constrained operator-valued kernel that allows us to represent vector fields on tangent bundles of smooth manifolds. The construction of the kernel imposes the geometric constraints that are estimated from the data and ensures the computational feasibility for learning high dimensional systems of ODEs. Once the vector fields are estimated, e.g., by the kernel ridge regression, we need an ODE solver that guarantees the solution to stay on (or close to) the manifold. To overcome this issue, we propose a geometry-preserving ODE solver that approximates the exponential maps corresponding to the ODE solutions. We deduce a theoretical error bound for the proposed solver that guarantees the approximate solutions to lie on the manifold in the limit of large data. We verify the effectiveness of the proposed approach on high-dimensional dynamical systems, including the cavity flow problem, the beating and travelling waves in Kuramoto-Sivashinsky equations, and the reaction-diffusion dynamics.

We propose Scalable Mechanistic Neural Network (S-MNN), an enhanced neural network framework designed for scientific machine learning applications involving long temporal sequences. By reformulating the original Mechanistic Neural Network (MNN) (Pervez et al., 2024), we reduce the computational time and space complexities from cubic and quadratic with respect to the sequence length, respectively, to linear. This significant improvement enables efficient modeling of long-term dynamics without sacrificing accuracy or interpretability. Extensive experiments demonstrate that S-MNN matches the original MNN in precision while substantially reducing computational resources. Consequently, S-MNN can drop-in replace the original MNN in applications, providing a practical and efficient tool for integrating mechanistic bottlenecks into neural network models of complex dynamical systems. Source code is available at https://github.com/IST-DASLab/ScalableMNN.

Self-supervised learning (SSL) approaches have brought tremendous success across many tasks and domains. It has been argued that these successes can be attributed to a link between SSL and identifiable representation learning: Temporal structure and auxiliary variables ensure that latent representations are related to the true underlying generative factors of the data. Here, we deepen this connection and show that SSL can perform system identification in latent space. We propose dynamics contrastive learning, a framework to uncover linear, switching linear and non-linear dynamics under a non-linear observation model, give theoretical guarantees and validate them empirically.

Spatiotemporal dynamics pervade the natural sciences, from the morphogen dynamics underlying patterning in animal pigmentation to the protein waves controlling cell division. A central challenge lies in understanding how controllable parameters induce qualitative changes in system behavior called bifurcations. This endeavor is particularly difficult in realistic settings where governing partial differential equations (PDEs) are unknown and data is limited and noisy. To address this challenge, we propose TRENDy (Temporal Regression of Effective Nonlinear Dynamics), an equation-free approach to learning low-dimensional, predictive models of spatiotemporal dynamics. TRENDy first maps input data to a low-dimensional space of effective dynamics through a cascade of multiscale filtering operations. Our key insight is the recognition that these effective dynamics can be fit by a neural ordinary differential equation (NODE) having the same parameter space as the input PDE. The preceding filtering operations strongly regularize the phase space of the NODE, making TRENDy significantly more robust to noise compared to existing methods. We train TRENDy to predict the effective dynamics of synthetic and real data representing dynamics from across the physical and life sciences. We then demonstrate how we can automatically locate both Turing and Hopf bifurcations in unseen regions of parameter space. We finally apply our method to the analysis of spatial patterning of the ocellated lizard through development. We found that TRENDy's predicted effective state not only accurately predicts spatial changes over time but also identifies distinct pattern features unique to different anatomical regions, such as the tail, neck, and body--an insight that highlights the potential influence of surface geometry on reaction-diffusion mechanisms and their role in driving spatially varying pattern dynamics.