Xiantao Li

Lina Ma, Xiantao Li, Chun Liu

We present a derivation of a coarse-grained model from the Langevin dynamics. The focus is placed on the memory kernel function and the fluctuation-dissipation theorem. Also presented is an hierarchy of approximations for the memory and random noise terms, using rational approximations in the Laplace domain. These approximations offer increasing accuracy. More importantly, they eliminate the need to evaluate the integral associated with the memory term at each time step.

Lina Ma, Xiantao Li, Chun Liu

This paper considers the reduction of the Langevin equation arising from bio-molecular models. To facilitate the construction and implementation of the reduced models, the problem is formulated as a reduced-order modeling problem. The reduced models can then be directly obtained from a Galerkin projection to appropriately defined Krylov subspaces. The equivalence to a moment-matching procedure, previously implemented in , 2), is proved. A particular emphasis is placed on the reduction of the stochastic noise, which is absent in many order-reduction problems. In particular, for order less than six we can show the reduced model obtained from the subspace projection automatically satisfies the fluctuation-dissipation theorem. Details for the implementations, including a bi-orthogonalization procedure and the minimization of the number of matrix multiplications, will be discussed as well.

Lina Ma, Xiantao Li, Chun Liu

We present the reduction of generalized Langevin equations to a coordinate-only stochastic model, which in its exact form, involves a forcing term with memory and a general Gaussian noise. It will be shown that a similar fluctuation-dissipation theorem still holds at this level. We study the approximation by the typical Brownian dynamics as a first approximation. Our numerical test indicates how the intrinsic frequency of the kernel function influences the accuracy of this approximation. In the case when such an approximate is inadequate, further approximations can be derived by embedding the nonlocal model into an extended dynamics without memory. By imposing noises in the auxiliary variables, we show how the second fluctuation-dissipation theorem is still exactly satisfied.

Xiantao Li, Lin Lin, Jianfeng Lu

In this paper, we propose a new Green's function embedding method called PEXSI-$Σ$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's function embedding methods from a numerical linear algebra perspective. The PEXSI-$Σ$ method approximates the density matrix using a set of nearly optimally chosen Green's functions evaluated at complex frequencies. For each Green's function, the complex boundary conditions are described by a self energy matrix $Σ$ constructed from a physical reference Green's function, which can be computed relatively easily. In the linear regime, such treatment of the boundary condition can be numerically exact. The support of the $Σ$ matrix is restricted to degrees of freedom near the boundary of computational domain, and can be interpreted as a frequency dependent surface potential. This makes it possible to perform KSDFT calculations with $\mathcal{O}(N^2)$ computational complexity, where $N$ is the number of atoms within the computational domain. Green's function embedding methods are also naturally compatible with atomistic Green's function methods for relaxing the atomic configuration outside the computational domain. As a proof of concept, we demonstrate the accuracy of the PEXSI-$Σ$ method for graphene with divacancy and dislocation dipole type of defects using the DFTB+ software package.

Xiantao Li

We present a new framework for coarse-graining molecular dynamics models for crystalline solids. The reduction method is based on a Galerkin projection to a subspace, whose dimension is much smaller than that of the full atomistic model. The subspace is expanded by adding more coarse-grain variables near the interface between lattice defects and the surrounding regions. This effectively minimizes reflection of phonons at the interface. In this approach, there is no need to pre-compute the memory function in the generalized Langevin equations, a typical model of interface conditions. Moreover, the variational formulation preserves the stability of mechanical equilibria.

Xiantao Li, Jianfeng Lu

This paper presents a consistent approach to prescribe traction boundary conditions in atomistic models. Due to the typical multiple-neighbor interactions, finding an appropriate boundary condition that models a desired traction is a non-trivial task. We first present a one-dimensional example, which demonstrates how such boundary conditions can be formulated. We further analyze the stability, and derive its continuum limit. We also show how the boundary conditions can be extended to higher dimensions with an application to a dislocation dipole problem under shear stress.

He Zhang, Xiantao Li, John Harlim

This paper presents a numerical method to implement the parameter estimation method using response statistics that was recently formulated by the authors. The proposed approach formulates the parameter estimation problem of Itô drift diffusions as a nonlinear least-squares problem. To avoid solving the model repeatedly when using an iterative scheme in solving the resulting least-squares problems, a polynomial surrogate model is employed on appropriate response statistics with smooth dependence on the parameters. The existence of minimizers of the approximate polynomial least-squares problems that converge to the solution of the true least square problem is established under appropriate regularity assumption of the essential statistics as functions of parameters. Numerical implementation of the proposed method is conducted on two prototypical examples that belong to classes of models with wide range of applications, including the Langevin dynamics and the stochastically forced gradient flows. Several important practical issues, such as the selection of the appropriate response operator to ensure the identifiability of the parameters and the reduction of the parameter space, are discussed. From the numerical experiments, it is found that the proposed approach is superior compared to the conventional approach that uses equilibrium statistics to determine the parameters.

John Harlim, Xiantao Li, He Zhang

This paper presents a new parameter estimation method for Itô diffusions such that the resulting model predicts the equilibrium statistics as well as the sensitivities of the underlying system to external disturbances. Our formulation does not require the knowledge of the underlying system, however we assume that the linear response statistics can be computed via the fluctuation-dissipation theory. The main idea is to fit the model to a finite set of "essential" statistics that is sufficient to approximate the linear response operators. In a series of test problems, we will show the consistency of the proposed method in the sense that if we apply it to estimate the parameters in the underlying model, then we must obtain the true parameters.

Xiantao Li, Pingbing Ming

Numerical error induced by the "ghost forces" in the quasicontinuum method is studied in the context of dynamic problems. The error in the ({W}^{1,\infty}) norm is analyzed for the time scale (\mc{O}(\eps)) and the time scale (\mc{O}(1)) with $\eps$ being the lattice spacing.

Xiantao Li

This paper presents some absorbing boundary conditions (ABC) for simulations based on the time-dependent density-functional theory (TDDFT). The boundary conditions are expressed in terms of the elements of the density-matrix, and it is derived from the full model over a much larger domain. To make the implementation much more efficient, several approximations for the convolution integral will be constructed with guaranteed stability. These approximations lead to modified density-matrix equations at the boundary. The effectiveness is examined via numerical tests.

Xiantao Li, Chunhao Wang

In this paper, we present efficient quantum algorithms that are exponentially faster than classical algorithms for solving the quantum optimal control problem. This problem involves finding the control variable that maximizes a physical quantity at time $T$, where the system is governed by a time-dependent Schrödinger equation. This type of control problem also has an intricate relation with machine learning. Our algorithms are based on a time-dependent Hamiltonian simulation method and a fast gradient-estimation algorithm. We also provide a comprehensive error analysis to quantify the total error from various steps, such as the finite-dimensional representation of the control function, the discretization of the Schrödinger equation, the numerical quadrature, and optimization. Our quantum algorithms require fault-tolerant quantum computers.

Daniele Venturi, Xiantao Li

We develop a new formulation of deep learning based on the Mori-Zwanzig (MZ) formalism of irreversible statistical mechanics. The new formulation is built upon the well-known duality between deep neural networks and discrete dynamical systems, and it allows us to directly propagate quantities of interest (conditional expectations and probability density functions) forward and backward through the network by means of exact linear operator equations. Such new equations can be used as a starting point to develop new effective parameterizations of deep neural networks, and provide a new framework to study deep-learning via operator theoretic methods. The proposed MZ formulation of deep learning naturally introduces a new concept, i.e., the memory of the neural network, which plays a fundamental role in low-dimensional modeling and parameterization. By using the theory of contraction mappings, we develop sufficient conditions for the memory of the neural network to decay with the number of layers. This allows us to rigorously transform deep networks into shallow ones, e.g., by reducing the number of neurons per layer (using projection operators), or by reducing the total number of layers (using the decay property of the memory operator).

Taehee Ko, Xiantao Li

Loss functions with non-isolated minima have emerged in several machine learning problems, creating a gap between theory and practice. In this paper, we formulate a new type of local convexity condition that is suitable to describe the behavior of loss functions near non-isolated minima. We show that such condition is general enough to encompass many existing conditions. In addition we study the local convergence of the SGD under this mild condition by adopting the notion of stochastic stability. The corresponding concentration inequalities from the convergence analysis help to interpret the empirical observation from some practical training results.

Xiantao Li

Motivated by the increasingly more important role of ab initio molecular dynamics models in material simulations, this work focuses on the definition of local stress, when the forces are determined from quantum-mechanical descriptions. Two types of ab initio models, including the Born-Oppenheimer and Ehrenfest dynamics, are considered. In addition, formulas are derived for both tight-binding and real-space methods for the approximations of the quantum-mechanical models. The formulas are examined via comparisons with full ab initio molecular simulations.

Chao Liang, Xiaolan Yuan, Xiantao Li

We derived a number of numerical methods to treat biomolecular systems with multiple time scales. Based on the splitting of the operators associated with the slow-varying and fast-varying forces, new multiple time-stepping (MTS) methods are obtained by eliminating the dominant terms in the error. These new methods can be viewed as a generalization of the impulse method. In the implementation of these methods, the long-range forces only need to be computed on the slow time scale, which reduces the computational cost considerably. Preliminary analysis for the energy conservation property is provided.

Guneykan Ozgul, Xiantao Li, Mehrdad Mahdavi et al.

We present quantum algorithms for sampling from non-logconcave probability distributions in the form of $π(x) \propto \exp(-βf(x))$. Here, $f$ can be written as a finite sum $f(x):= \frac{1}{N}\sum_{k=1}^N f_k(x)$. Our approach is based on quantum simulated annealing on slowly varying Markov chains derived from unadjusted Langevin algorithms, removing the necessity for function evaluations which can be computationally expensive for large data sets in mixture modeling and multi-stable systems. We also incorporate a stochastic gradient oracle that implements the quantum walk operators inexactly by only using mini-batch gradients. As a result, our stochastic gradient based algorithm only accesses small subsets of data points in implementing the quantum walk. One challenge of quantizing the resulting Markov chains is that they do not satisfy the detailed balance condition in general. Consequently, the mixing time of the algorithm cannot be expressed in terms of the spectral gap of the transition density, making the quantum algorithms nontrivial to analyze. To overcome these challenges, we first build a hypothetical Markov chain that is reversible, and also converges to the target distribution. Then, we quantified the distance between our algorithm's output and the target distribution by using this hypothetical chain as a bridge to establish the total complexity. Our quantum algorithms exhibit polynomial speedups in terms of both dimension and precision dependencies when compared to the best-known classical algorithms.

Xiaohong Liu, Xiongkuo Min, Qiang Hu et al.

This paper reports on the NTIRE 2025 XGC Quality Assessment Challenge, which will be held in conjunction with the New Trends in Image Restoration and Enhancement Workshop (NTIRE) at CVPR 2025. This challenge is to address a major challenge in the field of video and talking head processing. The challenge is divided into three tracks, including user generated video, AI generated video and talking head. The user-generated video track uses the FineVD-GC, which contains 6,284 user generated videos. The user-generated video track has a total of 125 registered participants. A total of 242 submissions are received in the development phase, and 136 submissions are received in the test phase. Finally, 5 participating teams submitted their models and fact sheets. The AI generated video track uses the Q-Eval-Video, which contains 34,029 AI-Generated Videos (AIGVs) generated by 11 popular Text-to-Video (T2V) models. A total of 133 participants have registered in this track. A total of 396 submissions are received in the development phase, and 226 submissions are received in the test phase. Finally, 6 participating teams submitted their models and fact sheets. The talking head track uses the THQA-NTIRE, which contains 12,247 2D and 3D talking heads. A total of 89 participants have registered in this track. A total of 225 submissions are received in the development phase, and 118 submissions are received in the test phase. Finally, 8 participating teams submitted their models and fact sheets. Each participating team in every track has proposed a method that outperforms the baseline, which has contributed to the development of fields in three tracks.

Pegah Mohammadipour, Xiantao Li

Simulating quantum dynamics is one of the central applications of quantum computing. For Hamiltonians written as a sum of many terms, deterministic Trotter--Suzuki product formulas can require applying a large number of term-wise evolutions at each time step, leading to high circuit costs for large or dense systems. Randomized methods such as qDRIFT offer an alternative: each step samples only one Hamiltonian term, giving a circuit depth with no explicit dependence on the number of terms. However, when qDRIFT is used for observable estimation, high precision requires many independent random circuit realizations, resulting in a total gate complexity that scales as $\mathcal{O}(\varepsilon^{-3})$. We introduce a multilevel Monte Carlo framework for qDRIFT that reduces this sampling overhead. The method constructs a hierarchy of qDRIFT estimators with increasing circuit depths and couples adjacent levels by sharing their random Hamiltonian-term samples. This coupling makes the variance of the level differences decay with depth, allowing most samples to be taken on cheaper, coarse circuits and only a few on expensive, fine circuits. We prove that the resulting MLMC-qDRIFT estimator reduces the total gate complexity for fixed-precision observable estimation from the standard qDRIFT scaling $\mathcal{O}(\varepsilon^{-3})$ to $\mathcal{O}(\varepsilon^{-2}\log^2(1/\varepsilon))$, while preserving qDRIFT's lack of explicit dependence on the number of Hamiltonian terms. Numerical experiments for spin-chain dynamics confirm the predicted variance decay and demonstrate the practical gate-count savings of the multilevel construction.

Guneykan Ozgul, Xiantao Li, Mehrdad Mahdavi et al.

We propose quantum algorithms that provide provable speedups for Markov Chain Monte Carlo (MCMC) methods commonly used for sampling from probability distributions of the form $π\propto e^{-f}$, where $f$ is a potential function. Our first approach considers Gibbs sampling for finite-sum potentials in the stochastic setting, employing an oracle that provides gradients of individual functions. In the second setting, we consider access only to a stochastic evaluation oracle, allowing simultaneous queries at two points of the potential function under the same stochastic parameter. By introducing novel techniques for stochastic gradient estimation, our algorithms improve the gradient and evaluation complexities of classical samplers, such as Hamiltonian Monte Carlo (HMC) and Langevin Monte Carlo (LMC) in terms of dimension, precision, and other problem-dependent parameters. Furthermore, we achieve quantum speedups in optimization, particularly for minimizing non-smooth and approximately convex functions that commonly appear in empirical risk minimization problems.

Yushuang Luo, Xiantao Li, Wenrui Hao

In this paper, we introduce a data-driven modeling approach for dynamics problems with latent variables. The state-space of the proposed model includes artificial latent variables, in addition to observed variables that can be fitted to a given data set. We present a model framework where the stability of the coupled dynamics can be easily enforced. The model is implemented by recurrent cells and trained using backpropagation through time. Numerical examples using benchmark tests from order reduction problems demonstrate the stability of the model and the efficiency of the recurrent cell implementation. As applications, two fluid-structure interaction problems are considered to illustrate the accuracy and predictive capability of the model.

He Zhang, John Harlim, Xiantao Li

This paper studies the theoretical underpinnings of machine learning of ergodic Itô diffusions. The objective is to understand the convergence properties of the invariant statistics when the underlying system of stochastic differential equations (SDEs) is empirically estimated with a supervised regression framework. Using the perturbation theory of ergodic Markov chains and the linear response theory, we deduce a linear dependence of the errors of one-point and two-point invariant statistics on the error in the learning of the drift and diffusion coefficients. More importantly, our study shows that the usual $L^2$-norm characterization of the learning generalization error is insufficient for achieving this linear dependence result. We find that sufficient conditions for such a linear dependence result are through learning algorithms that produce a uniformly Lipschitz and consistent estimator in the hypothesis space that retains certain characteristics of the drift coefficients, such as the usual linear growth condition that guarantees the existence of solutions of the underlying SDEs. We examine these conditions on two well-understood learning algorithms: the kernel-based spectral regression method and the shallow random neural networks with the ReLU activation function.

Weiqi Chu, Xiantao Li

We present some estimates for the memory kernel function in the generalized Langevin equation, derived using the Mori-Zwanzig formalism from a one-dimensional lattice model, in which the particles interactions are through nearest and second nearest neighbors. The kernel function can be explicitly expressed in a matrix form. The analysis focuses on the decay properties, both spatially and temporally, revealing a power-law behavior in both cases. The dependence on the level of coarse-graining is also studied.

Jingrun Chen, Carlos J. García-Cervera, Xiantao Li

A common observation from an atomistic to continuum coupling method is that the error is often generated and concentrated near the interface, where the two models are combined. In this paper, a new method is proposed to suppress the error at the interface, and as a consequence, the overall accuracy is improved. The method is motivated by formulating the molecular mechanics model as a two-stage minimization problem. In particular, it is demonstrated that the error at the interface can be considerably reduced when new basis functions are introduced in a Galerkin projection formalism. The improvement of the accuracy is illustrated by two examples. Further, the comparison to some quasicontinuum-type methods is provided.