Silvina Ponce Dawson

Germán Abrevaya, Mahta Ramezanian-Panahi, Jean-Christophe Gagnon-Audet et al.

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. GOKU-UI not only broadens the original model's spectrum to incorporate other classes of differential equations, such as Stochastic Differential Equations (SDEs), but also integrates attention mechanisms and a novel multiple shooting training strategy in the latent space. These modifications 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 16-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, our proposed enhancements markedly increased the model's effectiveness in capturing complex brain dynamics. This augmented version not only surpassed all baseline methods in the reconstruction task, but also demonstrated lower prediction error of future brain activity up to 15 seconds ahead. By training GOKU-UI on resting state fMRI data, we encoded whole-brain dynamics into a latent representation, learning a low-dimensional dynamical system model that could offer insights into brain functionality and open avenues for practical applications such as the classification of mental states or psychiatric conditions. 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.

German Abrevaya, Irina Rish, Aleksandr Y. Aravkin et al.

Many real-world data sets, especially in biology, are produced by complex nonlinear dynamical systems. In this paper, we focus on brain calcium imaging (CaI) of different organisms (zebrafish and rat), aiming to build a model of joint activation dynamics in large neuronal populations, including the whole brain of zebrafish. We propose a new approach for capturing dynamics of temporal SVD components that uses the coupled (multivariate) van der Pol (VDP) oscillator, a nonlinear ordinary differential equation (ODE) model describing neural activity, with a new parameter estimation technique that combines variable projection optimization and stochastic search. We show that the approach successfully handles nonlinearities and hidden state variables in the coupled VDP. The approach is accurate, achieving 0.82 to 0.94 correlation between the actual and model-generated components, and interpretable, as VDP's coupling matrix reveals anatomically meaningful positive (excitatory) and negative (inhibitory) interactions across different brain subsystems corresponding to spatial SVD components. Moreover, VDP is comparable to (or sometimes better than) recurrent neural networks (LSTM) for (short-term) prediction of future brain activity; VDP needs less parameters to train, which was a plus on our small training data. Finally, the overall best predictive method, greatly outperforming both VDP and LSTM in short- and long-term predictive settings on both datasets, was the new hybrid VDP-LSTM approach that used VDP to simulate large domain-specific dataset for LSTM pretraining; note that simple LSTM data-augmentation via noisy versions of training data was much less effective.