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The rapid growth of research in exploiting machine learning to predict chaotic systems has revived a recent interest in Hamiltonian Neural Networks (HNNs) with physical constraints defined by the Hamiltons equations of motion, which represent a major class of physics-enhanced neural networks. We introduce a class of HNNs capable of adaptable prediction of nonlinear physical systems: by training the neural network based on time series from a small number of bifurcation-parameter values of the target Hamiltonian system, the HNN can predict the dynamical states at other parameter values, where the network has not been exposed to any information about the system at these parameter values. The architecture of the HNN differs from the previous ones in that we incorporate an input parameter channel, rendering the HNN parameter--cognizant. We demonstrate, using paradigmatic Hamiltonian systems, that training the HNN using time series from as few as four parameter values bestows the neural machine with the ability to predict the state of the target system in an entire parameter interval. Utilizing the ensemble maximum Lyapunov exponent and the alignment index as indicators, we show that our parameter-cognizant HNN can successfully predict the route of transition to chaos. Physics-enhanced machine learning is a forefront area of research, and our adaptable HNNs provide an approach to understanding machine learning with broad applications.
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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 apriori. Despite this success, many real world dynamical systems are non-autonomous, driven by time-dependent forces and experience energy dissipation. In this study, we address the challenge of learning from such non-autonomous 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 emph{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.
We detail how incorporating physics into neural network design can significantly improve the learning and forecasting of dynamical systems, even nonlinear systems of many dimensions. A map building perspective elucidates the superiority of Hamiltonian neural networks over conventional neural networks. The results clarify the critical relation between data, dimension, and neural network learning performance.
Well-designed molecular representations (fingerprints) are vital to combine medical chemistry and deep learning. Whereas incorporating 3D geometry of molecules (i.e. conformations) in their representations seems beneficial, current 3D algorithms are still in infancy. In this paper, we propose a novel molecular representation algorithm which preserves 3D conformations of molecules with a Molecular Hamiltonian Network (HamNet). In HamNet, implicit positions and momentums of atoms in a molecule interact in the Hamiltonian Engine following the discretized Hamiltonian equations. These implicit coordinations are supervised with real conformations with translation- & rotation-invariant losses, and further used as inputs to the Fingerprint Generator, a message-passing neural network. Experiments show that the Hamiltonian Engine can well preserve molecular conformations, and that the fingerprints generated by HamNet achieve state-of-the-art performances on MoleculeNet, a standard molecular machine learning benchmark.
We propose an effective and lightweight learning algorithm, Symplectic Taylor Neural Networks (Taylor-nets), to conduct continuous, long-term predictions of a complex Hamiltonian dynamic system based on sparse, short-term observations. At the heart of our algorithm is a novel neural network architecture consisting of two sub-networks. Both are embedded with terms in the form of Taylor series expansion designed with symmetric structure. The key mechanism underpinning our infrastructure is the strong expressiveness and special symmetric property of the Taylor series expansion, which naturally accommodate the numerical fitting process of the gradients of the Hamiltonian with respect to the generalized coordinates as well as preserve its symplectic structure. We further incorporate a fourth-order symplectic integrator in conjunction with neural ODEs framework into our Taylor-net architecture to learn the continuous-time evolution of the target systems while simultaneously preserving their symplectic structures. We demonstrated the efficacy of our Taylor-net in predicting a broad spectrum of Hamiltonian dynamic systems, including the pendulum, the Lotka--Volterra, the Kepler, and the Henon--Heiles systems. Our model exhibits unique computational merits by outperforming previous methods to a great extent regarding the prediction accuracy, the convergence rate, and the robustness despite using extremely small training data with a short training period (6000 times shorter than the predicting period), small sample sizes, and no intermediate data to train the networks.
Conventional neural networks are universal function approximators, but because they are unaware of underlying symmetries or physical laws, they may need impractically many training data to approximate nonlinear dynamics. Recently introduced Hamiltonian neural networks can efficiently learn and forecast dynamical systems that conserve energy, but they require special inputs called canonical coordinates, which may be hard to infer from data. Here we significantly expand the scope of such networks by demonstrating a simple way to train them with any set of generalised coordinates, including easily observable ones.
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