arXiv subjects

Siddhartha Srivastava

Publications and source records attributed to Siddhartha Srivastava.

13 recordsLinked to original sources

arXiv2026

Resource Analysis for Quantum Simulation of Spatially Varying Transport-Reaction Equations

Spatially varying coefficients are the primary source of circuit complexity in quantum simulation of linear advection-diffusion-reaction equations. This work presents a resource analysis of single-step quantum propagators constructed using sparse FABLE block encodings, Quantum Singular Value Transformation, and linear-combination-of-unitaries. We derive theoretical estimates for qubit count, gate complexity, and circuit depth in terms of the spatial discretization, sparsity, and polynomial degree, and compare these predictions with synthesized quantum circuits for one- and two-dimensional variable-coefficient problems. The resulting analysis quantifies the cost of encoding realistic transport operators and provides practical resource estimates for near-term implementations.

quant-ph↗

arXiv2026

On Surrogate Modeling of Static Response of AM Short-Fiber Thermoplastics Using Graph Neural Networks

Short-fiber thermoplastic (SFT) composites are increasingly employed in lightweight aerospace and automotive structures owing to their favorable strength-to-weight ratio, high production rates, and recyclability. Unlike continuous-fiber systems, the mechanical response of SFTs is governed by mesoscale interactions among fiber orientation, spatial clustering, and manufacturing-induced porosity. These features exhibit significant spatial variability in manufactured components and influence stiffness, damage initiation, and nonlinear deformation. Although mesoscale finite element (FE) models can resolve such heterogeneity, their application to realistic three-dimensional microstructures remains computationally intractable. A data-driven surrogate framework is proposed to predict the mechanical behavior of additively manufactured, compression-molded (AM-CM) SFTs. Microstructures reconstructed from micro-computed tomography data were discretized into Voronoi-based cells representing distinct fiber-interaction neighborhoods. Each cell was homogenized via nonlinear FE simulations incorporating matrix damage, and the resulting stress-strain responses trained a hybrid Graph Neural Network-Long Short-Term Memory (GNN-LSTM) architecture encoding microstructural topology and history-dependent mechanical evolution. The surrogate accurately predicts stiffness and stress-strain behavior of unseen microstructures, achieving $R^2\approx 0.98$ relative to high-fidelity FE simulations with over two orders-of-magnitude reduction in computational cost. Coupling the framework with experimentally calibrated damage laws demonstrates that fiber orientation, clustering, and porosity collectively govern local effective stiffness. The approach provides a physics-informed, data-efficient pathway to identify mechanically weak microstructural cells and accelerate digital-twin development for SFT components.

cs.LG↗

arXiv2026

Bayesian Variational System Identification with Weak-Form Residual Likelihoods

We consider system identification for discovering parameterized operators in governing partial differential equations (PDEs) from noisy spatiotemporal data. Building on variational system identification (VSI), which identifies PDEs through Galerkin weak-form residuals, we develop a Bayesian VSI (B-VSI) framework for operator selection, parameter estimation, and uncertainty quantification. The central idea is to define the likelihood directly in weak-form residual space by propagating observation uncertainty through the weak-form residual map. The resulting likelihood captures heteroscedastic and correlated residual errors while avoiding repeated forward PDE solves during inference. For efficient computation, we use lagged-covariance updates that yield generalized least-squares estimates and conjugate posterior approximations when applicable, together with gradient-based and particle-based methods for more general priors and posterior structures. Model-form uncertainty is handled through sequential operator elimination guided by a residual-space Bayesian information criterion. We demonstrate the framework on state-linear and nonlinear PDEs, including the Fokker--Planck equation and a two-field Cahn--Hilliard equation. The results show that B-VSI accurately recovers active operators and coefficients from noisy data, improves robustness relative to classical VSI, and provides posterior uncertainty estimates for coefficients and derived physical quantities.

cs.CE↗

arXiv2026

FP-IRL: Fokker--Planck Inverse Reinforcement Learning -- A Physics-Constrained Approach to Markov Decision Processes

Inverse reinforcement learning (IRL) is a powerful paradigm for uncovering the incentive structure that drives agent behavior, by inferring an unknown reward function from observed trajectories within a Markov decision process (MDP). However, most existing IRL methods require access to the transition function, either prescribed or estimated \textit{a priori}, which poses significant challenges when the underlying dynamics are unknown, unobservable, or not easily sampled. We propose Fokker--Planck inverse reinforcement learning (FP-IRL), a novel physics-constrained IRL framework tailored for systems that can be described by Fokker--Planck (FP) dynamics. FP-IRL simultaneously infers both the reward and transition functions directly from trajectory data, without requiring access to sampled transitions. Our method leverages a correspondence between MDPs and the FP equation, linking reward maximization in MDPs with free energy minimization in FP dynamics. This connection enables inference of the FP potential function using our inference approach of variational system identification, from which the full set of MDP components -- reward, transition, and policy -- can be recovered using analytic expressions. We demonstrate the effectiveness of FP-IRL through experiments on synthetic benchmarks and a modified version of the Mountain Car problem. Our results show that FP-IRL achieves accurate recovery of agent incentives while preserving computational efficiency and physical interpretability.

cs.LG↗

arXiv2026

Equivariant graph neural network surrogates for predicting the properties of relaxed atomic configurations

Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome of DFT calculations for structures of interest. Cluster expansions are a well established approach for representing the formation energies. However, traditional cluster expansions are limited in their ability to handle variations from a fixed lattice, including interstitial atoms, amorphous materials, and materials with multiple structures. EGNNs offer a more flexible framework that inherently respects the symmetry of the system without being reliant on a particular lattice. In this work, we present the mathematical framework and the results of training for lithium cobalt oxide (LCO) at various compositions of lithium and arrangements of the lithium atoms. Our results demonstrate that the EGNN can accurately predict quantities outside the training set including the largest atomic displacements, the strain tensor and energy, and the formation energy providing greater insight into the system being studied without the need for more DFT calculations.

cond-mat.mtrl-sci↗

arXiv2026

Constitutive parameter inference using physics-based data-driven modeling in full volume datasets of intact and torn rotator cuff tendons

In this work, we characterized the material properties of an animal model of the rotator cuff tendon using full volume datasets of both its intact and injured states by capturing internal strain behavior throughout the tendon. Our experimental setup, involving tension along the fiber direction, activated volumetric, tensile, and shear mechanisms due to the tendon's complex geometry. We implemented an approach to model inference that we refer to as variational system identification (VSI) to solve the weak form of the stress equilibrium equation using these full volume displacements. Three constitutive models were used for parameter inference: a neo-Hookean model, a modified Holzapfel-Gasser-Ogden (HGO) model with higher-order terms in the first and second invariants, and a reduced polynomial model consisting of terms based on the first, second, and fiber-related invariants. Inferred parameters were further refined using an adjoint-based partial differential equation (PDE)-constrained optimization framework. Our results show that the modified HGO model captures the tendon's deformation mechanisms with reasonable accuracy, while the neo-Hookean model fails to reproduce key internal features, particularly the shear behavior in the injured tendon. Surprisingly, the simplified polynomial model performed comparably to the modified HGO formulation using only three terms. These findings suggest that while current constitutive models do not fully replicate the complex internal mechanics of the tendon, they are capable of capturing key trends in both intact and damaged tissue, using a homogeneous modeling approach. Continued model development is needed to bridge this gap and enable clinical-grade, predictive simulations of tendon injury and repair.

physics.bio-ph↗

arXiv2025

Inference of phase field fracture models

The phase field approach to modeling fracture uses a diffuse damage field to represent a crack. This addresses the singularities that arise at the crack tip in computations with sharp interface models, mollifying some of the difficulties associated with the mathematical and numerical treatment of fracture. The introduction of the diffuse field helps with crack propagation dynamics, enabling phase-field approaches to model all phases of damage from crack initiation to propagation, branching, and merging. Specific formulations, beginning with brittle fracture, have also been shown to converge to classical solutions. Extensions to cover the range of material failure, including ductile and cohesive fracture, leads to an array of possible models. There exists a large body of studies of these models and their consequences for crack evolution. However, there have not been systematic studies into how optimal models may be chosen. Here we take a first step in this direction by developing formal methods for identification of the best parsimonious model of phase field fracture given full-field data on the damage and deformation fields. We consider some of the main models that have been used to model damage, its degradation of elastic response, and its propagation. Our approach builds upon Variational System Identification (VSI), a weak form variant of the Sparse Identification of Nonlinear Dynamics (SINDy). In this first communication we focus on synthetically generated data but we also consider central issues associated with the use of experimental full-field data, such as data sparsity and noise.

cond-mat.mtrl-sci↗

arXiv2024

Inference of weak-form partial differential equations describing migration and proliferation mechanisms in wound healing experiments on cancer cells

Targeting signaling pathways that drive cancer cell migration or proliferation is a common therapeutic approach. A popular experimental technique, the scratch assay, measures the migration and proliferation-driven cell closure of a defect in a confluent cell monolayer. These assays do not measure dynamic effects. To improve analysis of scratch assays, we combine high-throughput scratch assays, video microscopy, and system identification to infer partial differential equation (PDE) models of cell migration and proliferation. We capture the evolution of cell density fields over time using live cell microscopy and automated image processing. We employ weak form-based system identification techniques for cell density dynamics modeled with first-order kinetics of advection-diffusion-reaction systems. We present a comparison of our methods to results obtained using traditional inference approaches on previously analyzed 1-dimensional scratch assay data. We demonstrate the application of this pipeline on high throughput 2-dimensional scratch assays and find that low levels of trametinib inhibit wound closure primarily by decreasing random cell migration by approximately 20%. Our integrated experimental and computational pipeline can be adapted for quantitatively inferring the effect of biological perturbations on cell migration and proliferation in various cell lines.

q-bio.CB↗

arXiv2023

Pattern formation in dense populations studied by inference of nonlinear diffusion-reaction mechanisms

Reaction-diffusion systems have been proposed as a model for pattern formation and morphogenesis. The Fickian diffusion typically employed in these constructions model the Brownian motion of particles. The biological and chemical elements that form the basis of this process, like cells and proteins, occupy finite mass and volume and interact during migration. We propose a Reaction-diffusion system with Maxwell-Stefan formulation to construct the diffusive flux. This formulation relies on inter-species force balance and provides a more realistic model for interacting elements. We also present a variational system inference-based technique to extract these models from spatiotemporal data for these processes. We show that the inferred models can capture the characteristics of local Turing instability that instigates the pattern formation process. Moreover, the equilibrium solutions of the inferred models form similar patterns to the observed data.

q-bio.QM↗

arXiv2022

Generative and discriminative training of Boltzmann machine through Quantum annealing

A hybrid quantum-classical method for learning Boltzmann machines (BM) for a generative and discriminative task is presented. Boltzmann machines are undirected graphs with a network of visible and hidden nodes where the former is used as the reading site while the latter is used to manipulate visible states' probability. In Generative BM, the samples of visible data imitate the probability distribution of a given data set. In contrast, the visible sites of discriminative BM are treated as Input/Output (I/O) reading sites where the conditional probability of output state is optimized for a given set of input states. The cost function for learning BM is defined as a weighted sum of Kullback-Leibler (KL) divergence and Negative conditional Log-Likelihood (NCLL), adjusted using a hyperparamter. Here, the KL Divergence is the cost for generative learning, and NCLL is the cost for discriminative learning. A Stochastic Newton-Raphson optimization scheme is presented. The gradients and the Hessians are approximated using direct samples of BM obtained through Quantum annealing (QA). Quantum annealers are hardware representing the physics of the Ising model that operates on low but finite temperature. This temperature affects the probability distribution of the BM; however, its value is unknown. Previous efforts have focused on estimating this unknown temperature through regression of theoretical Boltzmann energies of sampled states with the probability of states sampled by the actual hardware. This assumes that the control parameter change does not affect the system temperature, however, this is not usually the case. Instead, an approach that works on the probability distribution of samples, instead of the energies, is proposed to estimate the optimal parameter set. This ensures that the optimal set can be obtained from a single run.

quant-ph↗

arXiv2022

Numerical analysis of non-local calculus on finite weighted graphs, with application to reduced-order modelling of dynamical systems

We present an approach to reduced-order modelling that builds off recent graph-theoretic work for representation, exploration, and analysis of computed states of physical systems (Banerjee et al., Comp. Meth. App. Mech. Eng., 351, 501-530, 2019). We extend a non-local calculus on finite weighted graphs to build such models by exploiting polynomial expansions and Taylor series. In the general framework for non-local calculus on graphs, the graph edge weights are intricately linked to the embedding of the graph, and consequently to the definition of the derivatives. In a previous communication (Duschenes and Garikipati, arXiv:2105.01740), we have shown that radially symmetric, continuous edge weights derived from, for example Gaussian functions, yield inconsistent results in the resulting non-local derivatives when compared against the corresponding local, differential derivative definitions. Taking inspiration from finite difference methods, we algorithmically compute edge weights, considering the embedding of the local neighborhood of each graph vertex. Given this procedure, we ensure the consistency of the non-local derivatives in this setting, a crucial requirement for numerical applications. We show that we can achieve any desired orders of accuracy of derivatives, in a chosen number of dimensions without symmetry assumptions in the underlying data. Finally, we present two example applications of extracting reduced-order models using this non-local calculus, in the form of ordinary differential equations from parabolic partial differential equations of progressively greater complexity.

math.NA↗

arXiv2021

Bandgap optimization in combinatorial graphs with tailored ground states: Application in Quantum annealing

A mixed-integer linear programming (MILP) formulation is presented for parameter estimation of the Potts model. Two algorithms are developed; the first method estimates the parameters such that the set of ground states replicate the user-prescribed data set; the second method allows the user to prescribe the ground states multiplicity. In both instances, the optimization process ensures that the bandgap is maximized. Consequently, the model parameter efficiently describes the user data for a broad range of temperatures. This is useful in the development of energy-based graph models to be simulated on Quantum annealing hardware where the exact simulation temperature is unknown. Computationally, the memory requirement in this method grows exponentially with the graph size. Therefore, this method can only be practically applied to small graphs. Such applications include learning of small generative classifiers and spin-lattice model with energy described by Ising hamiltonian. Learning large data sets poses no extra cost to this method; however, applications involving the learning of high dimensional data are out of scope.

cs.DS↗

arXiv2019

Box algorithm for the solution of differential equations on a quantum annealer

Differential equations are ubiquitous in models of physical phenomena. Applications like steady-state analysis of heat flow and deflection in elastic bars often admit to a second order differential equation. In this paper, we discuss the use of a quantum annealer to solve such differential equations by recasting a finite element model in the form of an Ising hamiltonian. The discrete variables involved in the Ising model introduce complications when defining differential quantities, for instance, gradients involved in scientific computations of solid and fluid mechanics. To address this issue, a graph coloring based methodology is proposed which searches iteratively for solutions in a subspace of weak solutions defined over a graph, hereafter called as the 'box algorithm.' The box algorithm is demonstrated by solving a truss mechanics problem on the D-Wave quantum computer.

quant-ph↗