Interacting Particle Systems on Networks: joint inference of the network and the interaction kernel

Modeling multi-agent systems on networks is a fundamental challenge in a wide variety of disciplines. We jointly infer the weight matrix of the network and the interaction kernel, which determine respectively which agents interact with which others and the rules of such interactions from data consisting of multiple trajectories. The estimator we propose leads naturally to a non-convex optimization problem, and we investigate two approaches for its solution: one is based on the alternating least squares (ALS) algorithm; another is based on a new algorithm named operator regression with alternating least squares (ORALS). Both algorithms are scalable to large ensembles of data trajectories. We establish coercivity conditions guaranteeing identifiability and well-posedness. The ALS algorithm appears statistically efficient and robust even in the small data regime but lacks performance and convergence guarantees. The ORALS estimator is consistent and asymptotically normal under a coercivity condition. We conduct several numerical experiments ranging from Kuramoto particle systems on networks to opinion dynamics in leader-follower models.

DIMON: Learning Solution Operators of Partial Differential Equations on a Diffeomorphic Family of Domains

The solution of a PDE over varying initial/boundary conditions on multiple domains is needed in a wide variety of applications, but it is computationally expensive if the solution is computed de novo whenever the initial/boundary conditions of the domain change. We introduce a general operator learning framework, called DIffeomorphic Mapping Operator learNing (DIMON) to learn approximate PDE solutions over a family of domains $\{\Omega_{\theta}}_\theta$, that learns the map from initial/boundary conditions and domain $\Omega_\theta$ to the solution of the PDE, or to specified functionals thereof. DIMON is based on transporting a given problem (initial/boundary conditions and domain $\Omega_{\theta}$) to a problem on a reference domain $\Omega_{0}$, where training data from multiple problems is used to learn the map to the solution on $\Omega_{0}$, which is then re-mapped to the original domain $\Omega_{\theta}$. We consider several problems to demonstrate the performance of the framework in learning both static and time-dependent PDEs on non-rigid geometries; these include solving the Laplace equation, reaction-diffusion equations, and a multiscale PDE that characterizes the electrical propagation on the left ventricle. This work paves the way toward the fast prediction of PDE solutions on a family of domains and the application of neural operators in engineering and precision medicine.

Learning Transition Operators From Sparse Space-Time Samples

We consider the nonlinear inverse problem of learning a transition operator $\mathbf{A}$ from partial observations at different times, in particular from sparse observations of entries of its powers $\mathbf{A},\mathbf{A}^2,\cdots,\mathbf{A}^{T}$. This Spatio-Temporal Transition Operator Recovery problem is motivated by the recent interest in learning time-varying graph signals that are driven by graph operators depending on the underlying graph topology. We address the nonlinearity of the problem by embedding it into a higher-dimensional space of suitable block-Hankel matrices, where it becomes a low-rank matrix completion problem, even if $\mathbf{A}$ is of full rank. For both a uniform and an adaptive random space-time sampling model, we quantify the recoverability of the transition operator via suitable measures of incoherence of these block-Hankel embedding matrices. For graph transition operators these measures of incoherence depend on the interplay between the dynamics and the graph topology. We develop a suitable non-convex iterative reweighted least squares (IRLS) algorithm, establish its quadratic local convergence, and show that, in optimal scenarios, no more than $\mathcal{O}(rn \log(nT))$ space-time samples are sufficient to ensure accurate recovery of a rank-$r$ operator $\mathbf{A}$ of size $n \times n$. This establishes that spatial samples can be substituted by a comparable number of space-time samples. We provide an efficient implementation of the proposed IRLS algorithm with space complexity of order $O(r n T)$ and per-iteration time complexity linear in $n$. Numerical experiments for transition operators based on several graph models confirm that the theoretical findings accurately track empirical phase transitions, and illustrate the applicability and scalability of the proposed algorithm.

Learning Interaction Variables and Kernels from Observations of Agent-Based Systems

Dynamical systems across many disciplines are modeled as interacting particles or agents, with interaction rules that depend on a very small number of variables (e.g. pairwise distances, pairwise differences of phases, etc...), functions of the state of pairs of agents. Yet, these interaction rules can generate self-organized dynamics, with complex emergent behaviors (clustering, flocking, swarming, etc.). We propose a learning technique that, given observations of states and velocities along trajectories of the agents, yields both the variables upon which the interaction kernel depends and the interaction kernel itself, in a nonparametric fashion. This yields an effective dimension reduction which avoids the curse of dimensionality from the high-dimensional observation data (states and velocities of all the agents). We demonstrate the learning capability of our method to a variety of first-order interacting systems.

Unsupervised learning of observation functions in state-space models by nonparametric moment methods

We investigate the unsupervised learning of non-invertible observation functions in nonlinear state-space models. Assuming abundant data of the observation process along with the distribution of the state process, we introduce a nonparametric generalized moment method to estimate the observation function via constrained regression. The major challenge comes from the non-invertibility of the observation function and the lack of data pairs between the state and observation. We address the fundamental issue of identifiability from quadratic loss functionals and show that the function space of identifiability is the closure of a RKHS that is intrinsic to the state process. Numerical results show that the first two moments and temporal correlations, along with upper and lower bounds, can identify functions ranging from piecewise polynomials to smooth functions, leading to convergent estimators. The limitations of this method, such as non-identifiability due to symmetry and stationarity, are also discussed.

Machine Learning for Discovering Effective Interaction Kernels between Celestial Bodies from Ephemerides

Building accurate and predictive models of the underlying mechanisms of celestial motion has inspired fundamental developments in theoretical physics. Candidate theories seek to explain observations and predict future positions of planets, stars, and other astronomical bodies as faithfully as possible. We use a data-driven learning approach, extending that developed in Lu et al. ($2019$) and extended in Zhong et al. ($2020$), to a derive stable and accurate model for the motion of celestial bodies in our Solar System. Our model is based on a collective dynamics framework, and is learned from the NASA Jet Propulsion Lab's development ephemerides. By modeling the major astronomical bodies in the Solar System as pairwise interacting agents, our learned model generate extremely accurate dynamics that preserve not only intrinsic geometric properties of the orbits, but also highly sensitive features of the dynamics, such as perihelion precession rates. Our learned model can provide a unified explanation to the observation data, especially in terms of reproducing the perihelion precession of Mars, Mercury, and the Moon. Moreover, Our model outperforms Newton's Law of Universal Gravitation in all cases and performs similarly to, and exceeds on the Moon, the Einstein-Infeld-Hoffman equations derived from Einstein's theory of general relativity.

Nonlinear model reduction for slow-fast stochastic systems near manifolds

We introduce a nonlinear stochastic model reduction technique for high-dimensional stochastic dynamical systems that have a low-dimensional invariant effective manifold with slow dynamics, and high-dimensional, large fast modes. Given only access to a black box simulator from which short bursts of simulation can be obtained, we estimate the invariant manifold, a process of the effective (stochastic) dynamics on it, and construct an efficient simulator thereof. These estimation steps can be performed on-the-fly, leading to efficient exploration of the effective state space, without losing consistency with the underlying dynamics. This construction enables fast and efficient simulation of paths of the effective dynamics, together with estimation of crucial features and observables of such dynamics, including the stationary distribution, identification of metastable states, and residence times and transition rates between them.

Learning Interaction Kernels for Agent Systems on Riemannian Manifolds

Interacting agent and particle systems are extensively used to model complex phenomena in science and engineering. We consider the problem of learning interaction kernels in these dynamical systems constrained to evolve on Riemannian manifolds from given trajectory data. The models we consider are based on interaction kernels depending on pairwise Riemannian distances between agents, with agents interacting locally along the direction of the shortest geodesic connecting them. We show that our estimators converge at a rate that is independent of the dimension of the state space, and derive bounds on the trajectory estimation error, on the manifold, between the observed and estimated dynamics. We demonstrate the performance of our estimator on two classical first order interacting systems: Opinion Dynamics and a Predator-Swarm system, with each system constrained on two prototypical manifolds, the $2$-dimensional sphere and the Poincar\'e disk model of hyperbolic space.

Multiscale regression on unknown manifolds

We consider the regression problem of estimating functions on $\mathbb{R}^D$ but supported on a $d$-dimensional manifold $ \mathcal{M} \subset \mathbb{R}^D $ with $ d \ll D $. Drawing ideas from multi-resolution analysis and nonlinear approximation, we construct low-dimensional coordinates on $\mathcal{M}$ at multiple scales, and perform multiscale regression by local polynomial fitting. We propose a data-driven wavelet thresholding scheme that automatically adapts to the unknown regularity of the function, allowing for efficient estimation of functions exhibiting nonuniform regularity at different locations and scales. We analyze the generalization error of our method by proving finite sample bounds in high probability on rich classes of priors. Our estimator attains optimal learning rates (up to logarithmic factors) as if the function was defined on a known Euclidean domain of dimension $d$, instead of an unknown manifold embedded in $\mathbb{R}^D$. The implemented algorithm has quasilinear complexity in the sample size, with constants linear in $D$ and exponential in $d$. Our work therefore establishes a new framework for regression on low-dimensional sets embedded in high dimensions, with fast implementation and strong theoretical guarantees.

Anatomically-Informed Deep Learning on Contrast-Enhanced Cardiac MRI for Scar Segmentation and Clinical Feature Extraction

Many cardiac diseases are associated with structural remodeling of the myocardium. Cardiac magnetic resonance (CMR) imaging with contrast enhancement, such as late gadolinium enhancement (LGE), has unparalleled capability to visualize fibrotic tissue remodeling, allowing for direct characterization of the pathophysiological abnormalities leading to arrhythmias and sudden cardiac death (SCD). Automating segmentation of the ventricles with fibrosis distribution could dramatically enhance the utility of LGE-CMR in heart disease clinical research and in the management of patients with risk of arrhythmias and SCD. Here we describe an anatomically-informed deep learning (DL) approach to myocardium and scar segmentation and clinical feature extraction from LGE-CMR images. The technology enables clinical use by ensuring anatomical accuracy and complete automation. Algorithm performance is strong for both myocardium segmentation ($98\%$ accuracy and $0.79$ Dice score in a hold-out test set) and evaluation measures shown to correlate with heart disease, such as scar amount ($6.3\%$ relative error). Our approach for clinical feature extraction, which satisfies highly complex geometric constraints without stunting the learning process, has the potential of a broad applicability in computer vision beyond cardiology, and even outside of medicine.