A Learnable Prior Improves Inverse Tumor Growth Modeling

Biophysical modeling, particularly involving partial differential equations (PDEs), offers significant potential for tailoring disease treatment protocols to individual patients. However, the inverse problem-solving aspect of these models presents a substantial challenge, either due to the high computational requirements of model-based approaches or the limited robustness of deep learning (DL) methods. We propose a novel framework that leverages the unique strengths of both approaches in a synergistic manner. Our method incorporates a DL ensemble for initial parameter estimation, facilitating efficient downstream evolutionary sampling initialized with this DL-based prior. We showcase the effectiveness of integrating a rapid deep-learning algorithm with a high-precision evolution strategy in estimating brain tumor cell concentrations from magnetic resonance images. The DL-Prior plays a pivotal role, significantly constraining the effective sampling-parameter space. This reduction results in a fivefold convergence acceleration and a Dice-score of 95%

Generative Learning for Forecasting the Dynamics of Complex Systems

We introduce generative models for accelerating simulations of complex systems through learning and evolving their effective dynamics. In the proposed Generative Learning of Effective Dynamics (G-LED), instances of high dimensional data are down sampled to a lower dimensional manifold that is evolved through an auto-regressive attention mechanism. In turn, Bayesian diffusion models, that map this low-dimensional manifold onto its corresponding high-dimensional space, capture the statistics of the system dynamics. We demonstrate the capabilities and drawbacks of G-LED in simulations of several benchmark systems, including the Kuramoto-Sivashinsky (KS) equation, two-dimensional high Reynolds number flow over a backward-facing step, and simulations of three-dimensional turbulent channel flow. The results demonstrate that generative learning offers new frontiers for the accurate forecasting of the statistical properties of complex systems at a reduced computational cost.

Closure Discovery for Coarse-Grained Partial Differential Equations using Multi-Agent Reinforcement Learning

Reliable predictions of critical phenomena, such as weather, wildfires and epidemics are often founded on models described by Partial Differential Equations (PDEs). However, simulations that capture the full range of spatio-temporal scales in such PDEs are often prohibitively expensive. Consequently, coarse-grained simulations that employ heuristics and empirical closure terms are frequently utilized as an alternative. We propose a novel and systematic approach for identifying closures in under-resolved PDEs using Multi-Agent Reinforcement Learning (MARL). The MARL formulation incorporates inductive bias and exploits locality by deploying a central policy represented efficiently by Convolutional Neural Networks (CNN). We demonstrate the capabilities and limitations of MARL through numerical solutions of the advection equation and the Burgers' equation. Our results show accurate predictions for in- and out-of-distribution test cases as well as a significant speedup compared to resolving all scales.

Interpretable learning of effective dynamics for multiscale systems

The modeling and simulation of high-dimensional multiscale systems is a critical challenge across all areas of science and engineering. It is broadly believed that even with today's computer advances resolving all spatiotemporal scales described by the governing equations remains a remote target. This realization has prompted intense efforts to develop model order reduction techniques. In recent years, techniques based on deep recurrent neural networks have produced promising results for the modeling and simulation of complex spatiotemporal systems and offer large flexibility in model development as they can incorporate experimental and computational data. However, neural networks lack interpretability, which limits their utility and generalizability across complex systems. Here we propose a novel framework of Interpretable Learning Effective Dynamics (iLED) that offers comparable accuracy to state-of-the-art recurrent neural network-based approaches while providing the added benefit of interpretability. The iLED framework is motivated by Mori-Zwanzig and Koopman operator theory, which justifies the choice of the specific architecture. We demonstrate the effectiveness of the proposed framework in simulations of three benchmark multiscale systems. Our results show that the iLED framework can generate accurate predictions and obtain interpretable dynamics, making it a promising approach for solving high-dimensional multiscale systems.

Interpretable reduced-order modeling with time-scale separation

Partial Differential Equations (PDEs) with high dimensionality are commonly encountered in computational physics and engineering. However, finding solutions for these PDEs can be computationally expensive, making model-order reduction crucial. We propose such a data-driven scheme that automates the identification of the time-scales involved and can produce stable predictions forward in time as well as under different initial conditions not included in the training data. To this end, we combine a non-linear autoencoder architecture with a time-continuous model for the latent dynamics in the complex space. It readily allows for the inclusion of sparse and irregularly sampled training data. The learned, latent dynamics are interpretable and reveal the different temporal scales involved. We show that this data-driven scheme can automatically learn the independent processes that decompose a system of linear ODEs along the eigenvectors of the system's matrix. Apart from this, we demonstrate the applicability of the proposed framework in a hidden Markov Model and the (discretized) Kuramoto-Shivashinsky (KS) equation. Additionally, we propose a probabilistic version, which captures predictive uncertainties and further improves upon the results of the deterministic framework.

Semi-supervised Invertible DeepONets for Bayesian Inverse Problems

Deep Operator Networks (DeepONets) offer a powerful, data-driven tool for solving parametric PDEs by learning operators, i.e. maps between infinite-dimensional function spaces. In this work, we employ physics-informed DeepONets in the context of high-dimensional, Bayesian inverse problems. Traditional solution strategies necessitate an enormous, and frequently infeasible, number of forward model solves, as well as the computation of parametric derivatives. In order to enable efficient solutions, we extend DeepONets by employing a realNVP architecture which yields an invertible and differentiable map between the parametric input and the branch net output. This allows us to construct accurate approximations of the full posterior which can be readily adapted irrespective of the number of observations and the magnitude of the observation noise. As a result, no additional forward solves are required, nor is there any need for costly sampling procedures. We demonstrate the efficacy and accuracy of the proposed methodology in the context of inverse problems based on a anti-derivative, a reaction-diffusion and a Darcy-flow equation.

Physics-enhanced Neural Networks in the Small Data Regime

Identifying the dynamics of physical systems requires a machine learning model that can assimilate observational data, but also incorporate the laws of physics. Neural Networks based on physical principles such as the Hamiltonian or Lagrangian NNs have recently shown promising results in generating extrapolative predictions and accurately representing the system's dynamics. We show that by additionally considering the actual energy level as a regularization term during training and thus using physical information as inductive bias, the results can be further improved. Especially in the case where only small amounts of data are available, these improvements can significantly enhance the predictive capability. We apply the proposed regularization term to a Hamiltonian Neural Network (HNN) and Constrained Hamiltonian Neural Network (CHHN) for a single and double pendulum, generate predictions under unseen initial conditions and report significant gains in predictive accuracy.

Physics-aware, deep probabilistic modeling of multiscale dynamics in the Small Data regime

The data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a probabilistic perspective that simultaneously identifies predictive, lower-dimensional coarse-grained (CG) variables as well as their dynamics. We make use of the expressive ability of deep neural networks in order to represent the right-hand side of the CG evolution law. Furthermore, we demonstrate how domain knowledge that is very often available in the form of physical constraints (e.g. conservation laws) can be incorporated with the novel concept of virtual observables. Such constraints, apart from leading to physically realistic predictions, can significantly reduce the requisite amount of training data which enables reducing the amount of required, computationally expensive multiscale simulations (Small Data regime). The proposed state-space model is trained using probabilistic inference tools and, in contrast to several other techniques, does not require the prescription of a fine-to-coarse (restriction) projection nor time-derivatives of the state variables. The formulation adopted is capable of quantifying the predictive uncertainty as well as of reconstructing the evolution of the full, fine-scale system which allows to select the quantities of interest a posteriori. We demonstrate the efficacy of the proposed framework in a high-dimensional system of moving particles.

Physics-aware, probabilistic model order reduction with guaranteed stability

Given (small amounts of) time-series' data from a high-dimensional, fine-grained, multiscale dynamical system, we propose a generative framework for learning an effective, lower-dimensional, coarse-grained dynamical model that is predictive of the fine-grained system's long-term evolution but also of its behavior under different initial conditions. We target fine-grained models as they arise in physical applications (e.g. molecular dynamics, agent-based models), the dynamics of which are strongly non-stationary but their transition to equilibrium is governed by unknown slow processes which are largely inaccessible by brute-force simulations. Approaches based on domain knowledge heavily rely on physical insight in identifying temporally slow features and fail to enforce the long-term stability of the learned dynamics. On the other hand, purely statistical frameworks lack interpretability and rely on large amounts of expensive simulation data (long and multiple trajectories) as they cannot infuse domain knowledge. The generative framework proposed achieves the aforementioned desiderata by employing a flexible prior on the complex plane for the latent, slow processes, and an intermediate layer of physics-motivated latent variables that reduces reliance on data and imbues inductive bias. In contrast to existing schemes, it does not require the a priori definition of projection operators from the fine-grained description and addresses simultaneously the tasks of dimensionality reduction and model estimation. We demonstrate its efficacy and accuracy in multiscale physical systems of particle dynamics where probabilistic, long-term predictions of phenomena not contained in the training data are produced.

Incorporating physical constraints in a deep probabilistic machine learning framework for coarse-graining dynamical systems

Data-based discovery of effective, coarse-grained (CG) models of high-dimensional dynamical systems presents a unique challenge in computational physics and particularly in the context of multiscale problems. The present paper offers a data-based, probablistic perspective that enables the quantification of predictive uncertainties. One of the outstanding problems has been the introduction of physical constraints in the probabilistic machine learning objectives. The primary utility of such constraints stems from the undisputed physical laws such as conservation of mass, energy etc that they represent. Furthermore and apart from leading to physically realistic predictions, they can significantly reduce the requisite amount of training data which for high-dimensional, multiscale systems are expensive to obtain (Small Data regime). We formulate the coarse-graining process by employing a probabilistic state-space model and account for the aforementioned equality constraints as virtual observables in the associated densities. We demonstrate how probabilistic inference tools can be employed to identify the coarse-grained variables in combination with deep neural nets and their evolution model without ever needing to define a fine-to-coarse (restriction) projection and without needing time-derivatives of state variables. Furthermore, it is capable of reconstructing the evolution of the full, fine-scale system and therefore the observables of interest need not be selected a priori. We demonstrate the efficacy of the proposed framework by applying it to systems of interacting particles and an image-series of a nonlinear pendulum.