*Phys Rev E ; 105(6-2): 065305, 2022 Jun.*

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There has been a wave of interest in applying machine learning to study dynamical systems. We present a Hamiltonian neural network that solves the differential equations that govern dynamical systems. This is an equation-driven machine learning method where the optimization process of the network depends solely on the predicted functions without using any ground truth data. The model learns solutions that satisfy, up to an arbitrarily small error, Hamilton's equations and, therefore, conserve the Hamiltonian invariants. The choice of an appropriate activation function drastically improves the predictability of the network. Moreover, an error analysis is derived and states that the numerical errors depend on the overall network performance. The Hamiltonian network is then employed to solve the equations for the nonlinear oscillator and the chaotic Hénon-Heiles dynamical system. In both systems, a symplectic Euler integrator requires two orders more evaluation points than the Hamiltonian network to achieve the same order of the numerical error in the predicted phase space trajectories.

*Chaos Solitons Fractals ; 154: 111621, 2022 Jan.*

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Population-wide vaccination is critical for containing the SARS-CoV-2 (COVID-19) pandemic when combined with restrictive and prevention measures. In this study we introduce SAIVR, a mathematical model able to forecast the COVID-19 epidemic evolution during the vaccination campaign. SAIVR extends the widely used Susceptible-Infectious-Removed (SIR) model by considering the Asymptomatic (A) and Vaccinated (V) compartments. The model contains several parameters and initial conditions that are estimated by employing a semi-supervised machine learning procedure. After training an unsupervised neural network to solve the SAIVR differential equations, a supervised framework then estimates the optimal conditions and parameters that best fit recent infectious curves of 27 countries. Instructed by these results, we performed an extensive study on the temporal evolution of the pandemic under varying values of roll-out daily rates, vaccine efficacy, and a broad range of societal vaccine hesitancy/denial levels. The concept of herd immunity is questioned by studying future scenarios which involve different vaccination efforts and more infectious COVID-19 variants.

*Phys Rev E ; 104(3-2): 035310, 2021 Sep.*

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Recent advances show that neural networks embedded with physics-informed priors significantly outperform vanilla neural networks in learning and predicting the long-term dynamics of complex physical systems from noisy data. Despite this success, there has only been a limited study on how to optimally combine physics priors to improve predictive performance. To tackle this problem we unpack and generalize recent innovations into individual inductive bias segments. As such, we are able to systematically investigate all possible combinations of inductive biases of which existing methods are a natural subset. Using this framework we introduce variational integrator graph networks-a novel method that unifies the strengths of existing approaches by combining an energy constraint, high-order symplectic variational integrators, and graph neural networks. We demonstrate, across an extensive ablation, that the proposed unifying framework outperforms existing methods, for data-efficient learning and in predictive accuracy, across both single- and many-body problems studied in the recent literature. We empirically show that the improvements arise because high-order variational integrators combined with a potential energy constraint induce coupled learning of generalized position and momentum updates which can be formalized via the partitioned Runge-Kutta method.

*Phys Rev E ; 104(3-1): 034312, 2021 Sep.*

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Accurately learning the temporal behavior of dynamical systems requires models with well-chosen learning biases. Recent innovations embed the Hamiltonian and Lagrangian formalisms into neural networks and demonstrate a significant improvement over other approaches in predicting trajectories of physical systems. These methods generally tackle autonomous systems that depend implicitly on time or systems for which a control signal is known a priori. Despite this success, many real world dynamical systems are nonautonomous, driven by time-dependent forces and experience energy dissipation. In this study, we address the challenge of learning from such nonautonomous systems by embedding the port-Hamiltonian formalism into neural networks, a versatile framework that can capture energy dissipation and time-dependent control forces. We show that the proposed port-Hamiltonian neural network can efficiently learn the dynamics of nonlinear physical systems of practical interest and accurately recover the underlying stationary Hamiltonian, time-dependent force, and dissipative coefficient. A promising outcome of our network is its ability to learn and predict chaotic systems such as the Duffing equation, for which the trajectories are typically hard to learn.

*Nat Commun ; 11(1): 4209, 2020 Aug 21.*

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Direct visualization of nanometer-scale properties of moiré superlattices in van der Waals heterostructure devices is a critically needed diagnostic tool for study of the electronic and optical phenomena induced by the periodic variation of atomic structure in these complex systems. Conventional imaging methods are destructive and insensitive to the buried device geometries, preventing practical inspection. Here we report a versatile scanning probe microscopy employing infrared light for imaging moiré superlattices of twisted bilayers graphene encapsulated by hexagonal boron nitride. We map the pattern using the scattering dynamics of phonon polaritons launched in hexagonal boron nitride capping layers via its interaction with the buried moiré superlattices. We explore the origin of the double-line features imaged and show the mechanism of the underlying effective phase change of the phonon polariton reflectance at domain walls. The nano-imaging tool developed provides a non-destructive analytical approach to elucidate the complex physics of moiré engineered heterostructures.

*J Chem Inf Model ; 60(7): 3457-3462, 2020 07 27.*

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Two-dimensional (2D) layered materials offer intriguing possibilities for novel physics and applications. Before any attempt at exploring the materials space in a systematic fashion, or combining insights from theory, computation, and experiment, a formal description of information about an assembly of arbitrary composition is required. Here, we introduce a domain-generic notation that is used to describe the space of 2D layered materials from monolayers to twisted assemblies of arbitrary composition, existent or not yet fabricated. The notation corresponds to a theoretical materials concept of stepwise assembly of layered structures using a sequence of rotation, vertical stacking, and other operations on individual 2D layers. Its scope is demonstrated with a number of example structures using common single-layer materials as building blocks. This work overall aims to contribute to the systematic codification, capture, and transfer of materials knowledge in the area of 2D layered materials.