Searcharxiv⌕ Search

arXiv subjects

Yangshuai Wang

Publications and source records attributed to Yangshuai Wang.

At least 19 recordsLinked to original sources
arXiv2026

Moment-informed force rescaling for random-batch Langevin dynamics

Random-batch methods accelerate molecular dynamics by replacing full interaction sums with stochastic force estimators. In Langevin simulations, however, random-batch force errors can cause artificial heating and distort equilibrium and dynamical observables, especially for small batch sizes or under weak thermostat coupling. Moreover, the magnitude of these errors can vary across particles. We introduce moment-informed force rescaling for random-batch list (Mi-RBL) and random-batch Ewald (Mi-RBE) methods. A lagged average of each particle's sampled-force intensity sets an isotropic gain before the current batch is sampled, changing the random-batch force magnitude without changing its direction. The formal finite-time analysis quantifies the bias--variance tradeoff, and an estimate of the steady-state kinetic-temperature error predicts the scaling of the kinetic error with time step and thermostat friction. In the coexistence, binary-mixture, and electrolyte tests, Mi-RBL and Mi-RBE reduce kinetic errors and more closely reproduce the mean-square displacement, radial distribution function, and charge density profiles of the reference solutions. Mi-RBE also reduces the growth rate of the kinetic error with the time step by more than half and retains the predicted dependence on thermostat friction. The tested rescaling strength decreases with increasing batch size, and the particlewise update retains $O(N)$ complexity for fixed batch size.

physics.comp-ph↗
arXiv2026

Trainability-Oriented Hybrid Quantum Regression via Geometric Preconditioning and Curriculum Optimization

Quantum neural networks (QNNs) have attracted growing interest for scientific machine learning, yet in regression settings they often suffer from limited trainability under noisy gradients and ill-conditioned optimization. We propose a hybrid quantum--classical regression framework designed to mitigate these bottlenecks. Our model prepends a lightweight classical embedding that acts as a learnable geometric preconditioner, reshaping the input representation to better condition a downstream variational quantum circuit. Building on this architecture, we introduce a curriculum optimization protocol that progressively increases circuit depth and transitions from SPSA-based stochastic exploration to Adam-based gradient fine-tuning. We evaluate the approach on PDE-informed regression benchmarks and standard regression datasets under a fixed training budget in a simulator setting. Empirically, the proposed framework consistently improves over pure QNN baselines and yields more stable convergence in data-limited regimes. We further observe reduced structured errors that are visually correlated with oscillatory components on several scientific benchmarks, suggesting that geometric preconditioning combined with curriculum training is a practical approach for stabilizing quantum regression.

cs.LG↗
arXiv2026

Optimal Sobolev Approximation by Deterministic and Random Shallow Sigmoidal Networks

Shallow networks with prescribed or randomly sampled hidden parameters are widely used as numerical trial spaces, yet their optimal Sobolev approximation power with standard smooth sigmoidal activations in general dimension remains unresolved. We establish the corresponding optimal rates for a class of smooth sigmoidal activations with Schwartz-class derivative decay, including $\tanh$, the logistic sigmoid, and the error function $erf$. We first construct deterministic direction--offset dictionaries with $M$ features such that every $u\in H^k(Ω)$ can be approximated with error of order $M^{-(k-m)/d}$ in $H^m(Ω)$ for all $0\le m\le k$. This rate is optimal in the sense of Kolmogorov widths for Sobolev balls. We further prove that dictionaries obtained by independent parameter sampling from any prescribed density bounded away from zero attain the same approximation exponent with high probability, up to logarithmic oversampling. The analysis develops a sigmoidal ridge representation and combines it with deterministic or probabilistic quadrature in direction--offset space while retaining polynomial control of the output coefficients. Numerical experiments across a broad range of dimensions, target regularities, and Sobolev error norms recover the predicted algebraic rates for both deterministic and random feature dictionaries.

math.NA↗
arXiv2026

Efficient higher-order multi-scale method and its convergence estimate for dynamic nonlinear hygro-thermo-mechanical coupling problems of heterogeneous structures

This paper presents a novel higher-order multi-scale (HOMS) computational framework for efficient, high-accuracy, and low-cost simulation of nonlinear hygro-thermo-mechanical (H-T-M) coupling problems in heterogeneous structures. The inherent nonlinearity in the investigated model stems primarily from temperature- or moisture-dependent material properties, and this model also accounts for temperature-dependent internal heat source and moisture sink terms induced by exothermic, moisture-consuming chemical reactions (e.g., hydration). The main contributions of this work are as follows. First, a high-accuracy multi-scale asymptotic model incorporating higher-order correction terms is constructed for nonlinear H-T-M coupling problems in heterogeneous structures with highly spatial inhomogeneity, using the multi-scale asymptotic approach together with Taylor series expansions. Second, rigorous error estimates in both point-wise and integral senses are derived for the multi-scale asymptotic solutions, which theoretically demonstrate the necessity and superiority of the proposed HOMS method. Third, an efficient two-stage numerical algorithm with off-line and on-line stages is developed, based on finite difference and finite element methods, and its convergence is also proved rigorously. Finally, two- and three-dimensional numerical experiments are performed to assess the computational performance of the proposed HOMS approach, showing excellent numerical accuracy and robustness with low computational overhead.

math.NA↗
arXiv2026

A Structure-Adaptive Random Feature Method for High-Dimensional Elliptic PDEs

Random-feature methods reduce high-dimensional elliptic PDE collocation to linear coefficient problems, but full-dimensional trial spaces overlook lower-dimensional structure. We introduce the Hierarchical Analysis-of-Variance Random Feature Method (HA-RFM), which selects coordinate blocks using closed Sobol indices of the PDE residual, identifies oblique low-rank features from fitted-predictor gradients, and couples all retained features in one regularized least-squares solve. Under structural and stability hypotheses, we establish an $L^2$ error bound that links solution and residual truncation to finite-width approximation and regularized finite-sample fitting, and we derive guarantees for width and structure recovery. The resulting width is polynomial in the dimension at fixed interaction order, with dimension-independent higher-order contributions under uniform structural control. Residual screening achieves exact recovery of the prescribed three-pair support, while fitted-predictor gradients recover oblique directions through dimension $50$. In random-ridge tests, less than $1\%$ additional width reduces errors by factors of $14$-$39$ over coordinate blocks and $34$-$100$ over equal-width full-dimensional RFM. Semilinear computations extend HA-RFM through dimension $100$, while dense and distributed interactions delineate the coordinate families required for broader structure.

math.NA↗
arXiv2026

Residual-Christoffel Sampling for Random Feature Collocation of Linear PDEs

Random feature collocation fixes a randomly generated trial space and determines its coefficients from a linear least-squares system. Stability then depends on whether the sampled residual equations represent the geometry induced by the differential operator. We construct an operator-aware discretization in which the operator-applied features determine both the collocation measure and a coefficient whitening map. The randomized scheme combines a residual-Christoffel density with inverse-density weights, while a deterministic scalar-row alternative maximizes successive regularized log-determinant increments. Conditional on the realized trial space, the sampled whitened interior Gram is a spectral approximation to the reference Gram on the retained residual space, with sample complexity linear in the retained dimension up to a logarithmic factor. For uniformly analytic residual kernels, the associated operator has stretched-exponentially decaying eigenvalues and ridge effective dimension that is polylogarithmic in the inverse ridge scale. Experiments on scalar and vector equations, varied geometries, and one to three spatial dimensions show that residual-space sampling and whitening produce numerically full-rank transformed systems with substantially smaller condition numbers and iteration counts. The deterministic construction attains the lowest errors at the smallest scalar sample sizes. Residual-space geometry therefore yields a principled design for stable strong-form random feature collocation.

math.NA↗
arXiv2026

Trainable Photonic Measurement for Physics-Informed PDE Learning

Photonic quantum machine learning offers a route to trainable physical representations built from phase, interference and measurement. However, its role in scientific machine learning remains largely unexplored. Physics-informed neural fields provide a natural setting, because differential equations require trial spaces that preserve phase, frequency and derivative structure. Here we introduce a photonic quantum neural field in which coordinates become trainable optical phases, are mixed by multi-photon Fock-space interference and are decoded from photon-number measurements. The photonic circuit is optimized as the neural-field representation itself, not as a fixed feature map or hardware accelerator. Photonic measurement is therefore a trainable representation on which the physics-informed residual is minimized. Across seven elliptic, wave, nonlinear dispersive and inverse PDE benchmarks, we observe a phase-complexity transition: classical coordinate and Fourier-feature networks suffice in smooth regimes, whereas the photonic field is most accurate when residual derivatives amplify phase mismatch. In the hardest regimes it gives the lowest errors, with margins reaching an order of magnitude and about one quarter of the trainable parameters of classical baselines. Frozen and shuffled controls, together with noise stress tests, attribute this gain to learned interference and stable Fock-probability readout under compound perturbations. These results identify photonic quantum measurement as a representation-learning principle for scientific machine learning.

cs.LG↗
arXiv2026

Random-Feature Kalman Filtering for Linear PDE Data Assimilation

Data assimilation for time-dependent partial differential equations (PDEs) requires Bayesian updates of an evolving field from streaming, sparse, and noisy observations, while keeping the filtering state finite dimensional. We introduce a random-feature Kalman filtering framework for linear PDE data assimilation. Once the random features are frozen and the linear PDE is Galerkin discretized, the coefficient vector satisfies a finite-dimensional linear-Gaussian state-space model, so the Kalman recursion gives the exact posterior for the chosen coefficient model. For non-orthogonal random-feature draws, we construct a mass-whitened effective-rank coordinate system that removes near-null mass directions and identifies the posterior dimension $r$. For the heat equation with implicit-Euler time stepping, we prove a high-probability posterior-contraction and PDE-consistency theorem in these mass-whitened coordinates. The mean-square $L^2$ reconstruction error separates into an effective-rank feature approximation term, a deterministic time-consistency term, and a Bayesian estimation term. In the high-information regime, the leading posterior contribution scales as $rσ^2/N_o$, where $σ^2$ is the observation-noise variance and $N_o$ is the number of observations per analysis time. Thus the analysis distinguishes the exact coefficient-space posterior from deterministic PDE approximation errors, and gives a checkable uncertainty-quantification guarantee for random-feature filtering of a representative parabolic PDE.

math.NA↗
arXiv2026

Liquid Random Feature Methods for Time-Dependent Partial Differential Equations

A central challenge in mesh-free space--time approximation for time-dependent partial differential equations is to represent evolving temporal scales while keeping residual minimization computationally tractable. Random feature methods simplify this algebraic problem by freezing nonlinear trial functions and fitting only a linear readout, but standard static space--time activations provide no explicit relaxation-scale mechanism, making temporal-scale resolution a finite-dimensional bottleneck in stiff, dispersive, or multi-scale regimes. We introduce liquid random feature methods (L-RFM), which replace static temporal activations by closed-form liquid time-constant responses with sampled relaxation scales. The resulting frozen features form temporally structured local or global trial spaces with analytic space--time derivatives for residual least-squares assembly. A density theorem proves density of the deterministic trial spaces in the continuous space--time function class, and a temporal-rank calculation clarifies the role of sampled relaxation scales. Ablation and finite-feature tests identify the liquid temporal response as the primary source of the observed accuracy improvement. Across stiff reaction--diffusion, nonlinear transport, dispersive, complex-valued, and multidimensional benchmarks, L-RFM improves finite-feature accuracy in regimes where temporal-scale representation controls the approximation. By embedding relaxation scales directly into frozen trial functions, L-RFM provides a route to high-accuracy continuous space--time surrogates for evolutionary PDEs while preserving the simplicity of linear least-squares solvers.

physics.comp-ph↗
arXiv2026

Local Surrogates for Harmonic Vibrational Entropy in Multilattices

Harmonic vibrational entropy is a key finite-temperature contribution to defect thermodynamics, but direct evaluation by dense Hessian diagonalization scales cubically with atom count and is too costly for supercell convergence, migration-path sampling, and high-throughput defect studies. We develop local surrogate models for harmonic entropy in multilattices, including semiconductors, ordered alloys, and multispecies crystals with multi-atom bases and internal degrees of freedom. Unlike Bravais lattices, multilattices contain internal-shift degrees of freedom and optical phonon modes coupled to acoustic strain; entropy models must therefore resolve sublattice and species labels. For finite-range or screened atomistic models, we prove sublattice-resolved locality and cutoff-error estimates that justify replacing the global entropy calculation by a local, symmetry-respecting regression problem with controlled truncation error. This turns vibrational entropy from a global spectral calculation into a reusable local site model with linear evaluation cost at fixed cutoff. Numerical tests confirm the predicted locality behavior and show that sublattice/species-resolved surrogates achieve accurate regression, transfer across supercell sizes, and linear-scaling evaluation on Stillinger--Weber Si and CdTe benchmarks. The resulting method enables repeated harmonic-entropy evaluations in multispecies defect calculations while retaining explicit stability, truncation, and surrogate-error controls.

physics.comp-ph↗
arXiv2026

Reliable Adaptive Stopping for Krylov-Shadow Quantum Fisher Information Estimation

Scalable quantum Fisher information (QFI) estimation becomes actionable when the numerical estimate is paired with a trustworthy stopping decision. Krylov-shadow QFI estimation has two resource directions: the Krylov order sets the population resolution, whereas the sample count controls statistical uncertainty at that resolution. We show that treating these directions as one can produce false stops, where a width-based rule reports a narrow interval around a biased low-order estimate. We turn adaptive stopping into a two-component reliability problem, separating Krylov truncation from finite-sample uncertainty, and introduce AKS-QFI, a component-aware stopping interface for Krylov-shadow estimators. On a noisy mixed-state benchmark at $n=4$ qubits, width-only stopping has false-stop rates from $0.16$ to $0.68$. Under the same resource limit, AKS-QFI returns no false success declarations; after recalibrating Krylov resolution and sample counts, it returns accurate success declarations at true 5% relative tolerance. These results make adaptive stopping a reliability layer for shadow-based QFI estimation.

quant-ph↗
arXiv2026

Geometry-Preserving Nudged Elastic Band and Dimer Methods under Anisotropic Force Uncertainty

The nudged elastic band (NEB) and Dimer methods are standard tools for computing minimum-energy paths and index-one saddle points in atomistic transition problems. They are increasingly driven by surrogate or learned force models, whose force errors are often anisotropic and spatially varying near transition states and defect cores, where saddle-search iterations are most sensitive. We introduce uncertainty-aware NEB and Dimer methods (UA-NEB, UA-Dimer) that use covariance as an optimizer-level reliability metric while preserving the mean-potential saddle-search equations: an oblique normal projection for NEB and covariance-weighted rotation and translation for Dimer. Both algorithms fit Robbins--Monro recursions; under a local Lyapunov stability hypothesis, verified explicitly for a canonical UA-NEB setting and stated as a hypothesis for UA-Dimer, the stochastic iterations converge almost surely within the corresponding local stability neighborhood. In the analytic benchmark, UA-NEB reduces mean barrier error by $21\%$ relative to stochastic NEB and UA-Dimer reduces the reflected-gradient residual by $22\%$; in the 127-atom tungsten-vacancy benchmark, full UA-NEB reduces mean barrier error by $56\%$ relative to stochastic NEB and by $23\%$ relative to diagonal covariance weighting. These results show that anisotropic uncertainty is most useful when embedded in the constrained geometry of the optimizer rather than collapsed into a scalar acquisition or trust criterion.

math.NA↗
arXiv2026

Unlocking Biological Workflows for Robust Protein-Text Question Answering: A Dual-Dimensional RAG Framework

Protein-Text Question Answering (QA) is crucial for interpreting biological sequences through natural language. The integration of Large Language Models (LLMs) with Retrieval-Augmented Generation (RAG) that efficiently leverages biological databases and facilitates reasoning offers a potent approach for it. However, constrained by the standard RAG pipeline, these models often rely on curated, static datasets instead of expert-proven biological workflows, lacking the fine-grained information processing and struggling to generalize to novel (OOD) proteins. To bridge this gap, we propose 2D-ProteinRAG, a novel framework that empowers LLMs to operate within the gold-standard biological research workflow (BLAST). To further extract high-quality information from noisy retrieval contexts, we introduce a dual-dimensional (2D) filtering strategy following the expert analytical paradigms. Horizontal Fine-grained Attribute Alignment utilizes a lightweight, intent-aware discriminative filter to prune irrelevant metadata and align database entries with specific user queries. Vertical Homology-based Semantic Denoising resolves functional contradictions and redundancy across multiple homologs via hierarchical clustering. Extensive evaluations on both In-Distribution and diverse biological OOD benchmarks demonstrate that 2D-ProteinRAG consistently achieves state-of-the-art performance, outperforming fine-tuned baselines and other RAG methods. Our results validate the framework's robustness and scalability, providing a practical solution for interpreting protein functions in real-world scientific scenarios.

cs.IR↗
arXiv2026

Symmetry-Protected Basin Localization in Variational Quantum Eigensolvers

Variational quantum eigensolvers fail before optimization begins when strong correlation splits the molecular energy landscape into competing basins and the initial state selects a non-ground-state basin. We introduce a geometry-conditioned preconditioner $\mathcal{P}_{\mathrm{eq}}:\mathbf{R}\mapsto\boldsymbolθ_0$ constrained by the $SE(3)$ covariance of the molecular Hamiltonian, so that nuclear geometry is mapped directly into circuit parameters in the correlated ground-state basin. This basin localization changes the relevant gradient statistics from concentration controlled to curvature controlled. In statevector benchmarks on six stretched molecules, $\mathcal{P}_{\mathrm{eq}}$ reduces Hartree--Fock initialization errors by factors of $38\times$--$6250\times$, reaches sub-mHa initialization in CO, LiH, and H$_8$, and places N$_2$, H$_2$O, and BeH$_2$ in the mHa-scale correlated basin. In disordered H$_{10}$ chains, equivariant basin targeting and stochastic escape reach unit success probability at fixed optimization budget. The procedure performs basin selection before the shot-limited quantum loop; the quantum circuit then refines correlation inside the selected basin.

quant-ph↗
arXiv2026

A Discrete-Time Random Feature Method for Nonlinear Evolution Equations with Implicit-Explicit Runge--Kutta Time Stepping

We study a discrete-time random feature method for nonlinear, time-dependent partial differential equations. In contrast to continuous-time formulations that treat time as an additional input variable, the method advances the solution step by step, with each time level computed from previously available states. The spatial solution at each step is represented in the random feature trial space, and the time discretization is given by an implicit-explicit Runge--Kutta (IMEX-RK, 4 stages, third-order) scheme. After splitting the operator into linear and nonlinear parts, each stage admits a linear least-squares formulation, which avoids nonlinear least-squares solves. We also derive a global error estimate for the fully discrete method, separating the contributions of the stage-wise RFM approximation, perturbations in the least-squares coefficients, and the temporal discretization. Numerical experiments for the Allen--Cahn, Burgers, Korteweg--De Vries, and Cahn--Hilliard equations show relative $L^2$-errors of order $10^{-6}$ and convergence rates consistent with the third-order IMEX scheme. A comparison with an IMEX-PINN variant shows that the proposed method achieves higher accuracy at substantially lower computational cost.

math.NA↗
arXiv2026

Analysis of Hessian Scaling for Local and Global Costs in Variational Quantum Algorithm

Barren plateaus in variational quantum algorithms are typically described by gradient concentration at random initialization. In contrast, rigorous results for the Hessian, even at the level of entry-wise variance, remain limited. In this work, we analyze the scaling of Hessian-entry variances at initialization. Using exact second-order parameter-shift identities, we write $H_{jk}$ as a constant-size linear combination of shifted cost evaluations, which reduces ${\rm Var}_ρ(H_{jk})$ to a finite-dimensional covariance--quadratic form. For global objectives, under an exponential concentration condition on the cost at initialization, ${\rm Var}_ρ(H_{jk})$ decays exponentially with the number of qubits $n$. For local averaged objectives in bounded-depth circuits, ${\rm Var}_ρ(H_{jk})$ admits polynomial bounds controlled by the growth of the backward lightcone on the interaction graph. As a consequence, the number of measurement shots required to estimate $H_{jk}$ to fixed accuracy inherits the same exponential (global) or polynomial (local) scaling. Extensive numerical experiments over system size, circuit depth, and interaction graphs validate the predicted variance scaling. Overall, the paper quantifies when Hessian entries can be resolved at initialization under finite sampling, providing a mathematically grounded basis for second-order information in variational optimization.

quant-ph↗
arXiv2026

An AI-ready fine-tuning framework for accurate machine-learning interatomic potentials in solid-solid battery interfaces

Atomistic modeling of solid-solid battery interfaces is essential for understanding electro-chemo-mechanical coupling, but the complex interfacial chemistry and heterogeneous environments pose major challenges for quantum-accurate, data-efficient modeling. Herein, we propose an approach of fine-tuning with integrated replay and efficiency (FIRE), a general framework for universal machine-learning interatomic potentials by combining efficient configurational sampling with a replay-argumented continual strategy, achieving quantum-level accuracy at moderate cost. Across six solid-solid battery interface systems, FIRE consistently achieves root-mean-square errors in energy below 1 meV/atom and in force near 20 meV/angstrom, marking an order-of-magnitude improvement over existing models while requiring only 10% of the original datasets. In addition, the fine-tuned model successfully reproduces key mechanical and electrochemical properties of the materials, in close agreement with experimental data. The FIRE offers a generalizable and data-efficient approach for developing accurate interatomic potentials across diverse materials, enabling predictive simulations beyond the reach of first-principles methods.

cond-mat.mtrl-sci↗
arXiv2025

Beyond Adam: Disentangling Optimizer Effects in the Fine-Tuning of Atomistic Foundation Models

Atomistic foundation models constitute a paradigm shift in computational materials science by providing universal machine-learned interatomic potentials with broad transferability across chemical spaces. Although fine-tuning is essential for adapting these pretrained models to specific target systems, the influence of the optimization algorithm on this process remains insufficiently characterized. In this work, we perform a rigorous benchmark of seven first-order optimizers, including Adam, AdamW, RAdam, SGD, LAMB, Ranger, and ScheduleFree, for the fine-tuning of foundation models across molecular, crystalline, and liquid regimes. We evaluate these algorithms based on energy and force accuracy for both in-distribution and out-of-distribution configurations, as well as their impact on downstream physical properties such as elastic moduli, phonon spectra, and interfacial dynamics. We interpret these empirical results through a preconditioning framework that views each optimizer as a data-dependent linear transformation of the gradient. This analysis clarifies how different update rules impose specific spectral filters on the effective loss Hessian. Across all regimes, AdamW and ScheduleFree achieve superior curvature conditioning and force accuracy, whereas stochastic gradient descent exhibits slow convergence and instability. Furthermore, we demonstrate that a brief second-order refinement stage reduces residual anisotropy in the loss landscape and enhances the fidelity of physical observables without increasing inference costs. These findings provide conceptual insight and practical guidance for selecting and designing optimizers to ensure the stable and efficient fine-tuning of universal interatomic potentials.

physics.comp-ph↗