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Researcher profile

Aiqing Zhu

Aiqing Zhu contributes to research discovery and scholarly infrastructure.

ResearcherAffiliation not importedOpen to collaborate
Machine Learningmath.NANumerical Analysismath.DSmath.SGphysics.comp-ph

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Published work

7 published item(s)

preprint2026arXiv

Hypothesis-driven construction of mesoscopic dynamics

Traditional scientific modeling typically begins with fixed, instance-wise effective equations and then carries out equation-specific analysis and computation, a procedure that becomes exceptionally challenging in complex applications such as multiscale systems. We propose an alternative paradigm by learning mesoscopic dynamics within a mathematically constrained hypothesis class. Building upon a generalized Onsager principle, we introduce a unified framework encompassing both dissipative and conservative mesoscopic dynamics. We establish uniform and a priori theoretical guarantees, including global well-posedness, asymptotic stability, unique factorization identifiability, and discrete energy dissipation, applicable to all spatio-temporal evolution equations within this hypothesis class prior to all learning stages. Data from each problem instance is then used to guide the identification of members within our hypothesis class, giving rise to accurate, robust and interpretable dynamical models. We empirically validate this framework on both data from continuum PDE models as a check, and on data arising from microscopic chain models for which exact meso-scale models are unknown. The proposed approach not only acts as an effective dynamics learner, but also offers vital interpretable diagnostics of the underlying physics.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

Approximation capabilities of measure-preserving neural networks

Measure-preserving neural networks are well-developed invertible models, however, their approximation capabilities remain unexplored. This paper rigorously analyses the approximation capabilities of existing measure-preserving neural networks including NICE and RevNets. It is shown that for compact $U \subset \R^D$ with $D\geq 2$, the measure-preserving neural networks are able to approximate arbitrary measure-preserving map $ψ: U\to \R^D$ which is bounded and injective in the $L^p$-norm. In particular, any continuously differentiable injective map with $\pm 1$ determinant of Jacobian are measure-preserving, thus can be approximated.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

On Numerical Integration in Neural Ordinary Differential Equations

The combination of ordinary differential equations and neural networks, i.e., neural ordinary differential equations (Neural ODE), has been widely studied from various angles. However, deciphering the numerical integration in Neural ODE is still an open challenge, as many researches demonstrated that numerical integration significantly affects the performance of the model. In this paper, we propose the inverse modified differential equations (IMDE) to clarify the influence of numerical integration on training Neural ODE models. IMDE is determined by the learning task and the employed ODE solver. It is shown that training a Neural ODE model actually returns a close approximation of the IMDE, rather than the true ODE. With the help of IMDE, we deduce that (i) the discrepancy between the learned model and the true ODE is bounded by the sum of discretization error and learning loss; (ii) Neural ODE using non-symplectic numerical integration fail to learn conservation laws theoretically. Several experiments are performed to numerically verify our theoretical analysis.

0 citations0 reviewsNo code linkedOpen access
preprint2022arXiv

VPNets: Volume-preserving neural networks for learning source-free dynamics

We propose volume-preserving networks (VPNets) for learning unknown source-free dynamical systems using trajectory data. We propose three modules and combine them to obtain two network architectures, coined R-VPNet and LA-VPNet. The distinct feature of the proposed models is that they are intrinsic volume-preserving. In addition, the corresponding approximation theorems are proved, which theoretically guarantee the expressivity of the proposed VPNets to learn source-free dynamics. The effectiveness, generalization ability and structure-preserving property of the VP-Nets are demonstrated by numerical experiments.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Deep Hamiltonian networks based on symplectic integrators

HNets is a class of neural networks on grounds of physical prior for learning Hamiltonian systems. This paper explains the influences of different integrators as hyper-parameters on the HNets through error analysis. If we define the network target as the map with zero empirical loss on arbitrary training data, then the non-symplectic integrators cannot guarantee the existence of the network targets of HNets. We introduce the inverse modified equations for HNets and prove that the HNets based on symplectic integrators possess network targets and the differences between the network targets and the original Hamiltonians depend on the accuracy orders of the integrators. Our numerical experiments show that the phase flows of the Hamiltonian systems obtained by symplectic HNets do not exactly preserve the original Hamiltonians, but preserve the network targets calculated; the loss of the network target for the training data and the test data is much less than the loss of the original Hamiltonian; the symplectic HNets have more powerful generalization ability and higher accuracy than the non-symplectic HNets in addressing predicting issues. Thus, the symplectic integrators are of critical importance for HNets.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

SympNets: Intrinsic structure-preserving symplectic networks for identifying Hamiltonian systems

We propose new symplectic networks (SympNets) for identifying Hamiltonian systems from data based on a composition of linear, activation and gradient modules. In particular, we define two classes of SympNets: the LA-SympNets composed of linear and activation modules, and the G-SympNets composed of gradient modules. Correspondingly, we prove two new universal approximation theorems that demonstrate that SympNets can approximate arbitrary symplectic maps based on appropriate activation functions. We then perform several experiments including the pendulum, double pendulum and three-body problems to investigate the expressivity and the generalization ability of SympNets. The simulation results show that even very small size SympNets can generalize well, and are able to handle both separable and non-separable Hamiltonian systems with data points resulting from short or long time steps. In all the test cases, SympNets outperform the baseline models, and are much faster in training and prediction. We also develop an extended version of SympNets to learn the dynamics from irregularly sampled data. This extended version of SympNets can be thought of as a universal model representing the solution to an arbitrary Hamiltonian system.

0 citations0 reviewsNo code linkedOpen access
preprint2020arXiv

Unit triangular factorization of the matrix symplectic group

In this work, we prove that any symplectic matrix can be factored into no more than 9 unit triangular symplectic matrices. This structure-preserving factorization of the symplectic matrices immediately reveals two well-known features that, (i) the determinant of any symplectic matrix is one, (ii) the matrix symplectic group is path connected, as well as a new feature that (iii) all the unit triangular symplectic matrices form a set of generators of the matrix symplectic group. Furthermore, this factorization yields effective methods for the unconstrained parametrization of the matrix symplectic group as well as its structured subsets. The unconstrained parametrization enables us to apply faster and more efficient unconstrained optimization algorithms to the problems with symplectic constraints under certain circumstances.

0 citations0 reviewsNo code linkedOpen access