GOKU-UI: Ubiquitous Inference through Attention and Multiple Shooting for Continuous-time Generative Models

Scientific Machine Learning (SciML) is a burgeoning field that synergistically combines domain-aware and interpretable models with agnostic machine learning techniques. In this work, we introduce GOKU-UI, an evolution of the SciML generative model GOKU-nets. The GOKU-UI broadens the original model's spectrum to incorporate other classes of differential equations, such as Stochastic Differential Equations (SDEs), and integrates a distributed, i.e. ubiquitous, inference through attention mechanisms and a novel multiple shooting training strategy in the latent space. These enhancements have led to a significant increase in its performance in both reconstruction and forecast tasks, as demonstrated by our evaluation of simulated and empirical data. Specifically, GOKU-UI outperformed all baseline models on synthetic datasets even with a training set 32-fold smaller, underscoring its remarkable data efficiency. Furthermore, when applied to empirical human brain data, while incorporating stochastic Stuart-Landau oscillators into its dynamical core, it not only surpassed state-of-the-art baseline methods in the reconstruction task, but also demonstrated better prediction of future brain activity up to 12 seconds ahead. By training GOKU-UI on resting-state fMRI data, we encoded whole-brain dynamics into a latent representation, learning an effective low-dimensional dynamical system model that could offer insights into brain functionality and open avenues for practical applications such as mental state or psychiatric condition classification. Ultimately, our research provides further impetus for the field of Scientific Machine Learning, showcasing the potential for advancements when established scientific insights are interwoven with modern machine learning.

WOODS: Benchmarks for Out-of-Distribution Generalization in Time Series Tasks

Machine learning models often fail to generalize well under distributional shifts. Understanding and overcoming these failures have led to a research field of Out-of-Distribution (OOD) generalization. Despite being extensively studied for static computer vision tasks, OOD generalization has been underexplored for time series tasks. To shine light on this gap, we present WOODS: eight challenging open-source time series benchmarks covering a diverse range of data modalities, such as videos, brain recordings, and sensor signals. We revise the existing OOD generalization algorithms for time series tasks and evaluate them using our systematic framework. Our experiments show a large room for improvement for empirical risk minimization and OOD generalization algorithms on our datasets, thus underscoring the new challenges posed by time series tasks. Code and documentation are available at https://woods-benchmarks.github.io .

SAND-mask: An Enhanced Gradient Masking Strategy for the Discovery of Invariances in Domain Generalization

A major bottleneck in the real-world applications of machine learning models is their failure in generalizing to unseen domains whose data distribution is not i.i.d to the training domains. This failure often stems from learning non-generalizable features in the training domains that are spuriously correlated with the label of data. To address this shortcoming, there has been a growing surge of interest in learning good explanations that are hard to vary, which is studied under the notion of Out-of-Distribution (OOD) Generalization. The search for good explanations that are \textit{invariant} across different domains can be seen as finding local (global) minimas in the loss landscape that hold true across all of the training domains. In this paper, we propose a masking strategy, which determines a continuous weight based on the agreement of gradients that flow in each edge of network, in order to control the amount of update received by the edge in each step of optimization. Particularly, our proposed technique referred to as "Smoothed-AND (SAND)-masking", not only validates the agreement in the direction of gradients but also promotes the agreement among their magnitudes to further ensure the discovery of invariances across training domains. SAND-mask is validated over the Domainbed benchmark for domain generalization and significantly improves the state-of-the-art accuracy on the Colored MNIST dataset while providing competitive results on other domain generalization datasets.