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Emil Constantinescu

Publications and source records attributed to Emil Constantinescu.

At least 19 recordsLinked to original sources

A Function-Space Dichotomy for Compositional Learning: Exponential Sub-Optimality of the Neural Tangent Kernel

A persistent empirical observation is that trained neural networks outperform their neural tangent kernel (NTK) limit on tasks with compositional structure, yet a quantitative account of $\textbf{when}$ and $\textbf{by how much}$ has been lacking. Working on the unit circle, we give such an account through a dichotomy between two complexity measures of the target: its $\textbf{Fourier complexity}$, which controls NTK kernel regression, and its $\textbf{architectural complexity}$, which controls learning over depth-$L$, width-$w$ ReLU networks with the variation norm of the weights bounded by $R$. We first characterize the minimax rate of the architecture class $\mathcal{C}_{L,w,R}$, pinning it down up to a single factor of $L$: between $\Omega(Lw^2R^2/n)$ and $\tilde{O}(L^2w^2R^2/n)$. We then show the NTK estimator sits $\textbf{exponentially}$ above this floor whenever the two complexities decouple: for the depth-$L$ iterated sawtooth, NTK regression needs $\Omega(4^L)$ samples while the minimax floor is polynomial in $L$. Numerical experiments confirm the theoretical claims: on bandlimited smooth targets, the NTK is competitive or better, while on the hypercube sparse-parity model, a standard two-layer network beats the NTK by four to six orders of magnitude in test error. The gap is thus a function-space property, a mismatch between the kernel's smoothness bias and the target's compositional structure, rather than a generic kernel-versus-network phenomenon.

stat.ML

Event-Level QCD Inference Framework for Quark-Gluon Imaging

We introduce and demonstrate an event-level analysis framework for quark-gluon imaging. For a first application we use it for the inference of parton distribution functions from synthetic deep inelastic scattering data. This framework removes the need for unfolding of detector effects and the binning of events, and therefore eliminates two key sources of information loss. We contrast this event-level framework with the traditional histogram approach by performing a closure test for parton distribution functions from event data obtained from a known ground truth. In this study we assume a perfect detector, which makes unfolding straightforward. The elimination of binning in the event-level framework is demonstrated to have important benefits over the traditional histogram approach, and performs better in the closure test, particularly for a smaller number of events. For example, defining a mean-squared error distance metric, we find that the event-level framework performs around $35\%$ better than the traditional approach for a moderate number of events. The benefits of an event-level framework should increase for inference associated with 3D quark-gluon imaging, because these differential cross sections are of higher dimension and the comparative number of measured events is significantly reduced.

hep-ph

A Physics-Informed B-Spline Framework for Continuous Approximation of Flow Data

Continuous approximations of flow data are useful for downstream analysis, differentiation, and visualization, but purely data-driven reconstructions do not, in general, preserve the governing physics. This limitation becomes particularly important when input data are physically inconsistent, whether due to low-fidelity discretizations or unmodeled discrepancies. In such cases, reconstructed fields may exhibit inaccurate PDE residuals, violated balance laws, or unreliable derived quantities. To address this, we propose a physics-informed B-spline framework that embeds physical constraints directly into the reconstruction process. The method constructs compact, continuously differentiable representations of discrete fields using tensor-product B-splines and determines spline control points by solving an optimization problem balancing data fidelity with residuals of the governing PDEs, alongside initial and boundary conditions. Leveraging exact analytical derivatives of the B-spline basis enables efficient and accurate evaluation of physical residuals without storing full-resolution fields. We refer to this approach as physics-informed multivariate functional approximation (PI-MFA). Numerical studies on the 1D convection-diffusion, 2D coupled Burgers, and 2D incompressible Navier-Stokes equations show PI-MFA reduces PDE residuals and improves global balance-law consistency. Compared with standard and regularized MFA, PI-MFA produces more physically faithful reconstructions and, for physically inconsistent data, lower approximation errors, while offering computational advantages over tested physics-informed neural networks. Overall, PI-MFA preserves the compactness, local support, and exact differentiability of classical spline spaces while producing reliable continuous flow fields for scientific analysis and visualization.

physics.comp-ph

Disentangled Deep Priors for Bayesian Inverse Problems

We propose a structured prior for high-dimensional Bayesian inverse problems based on a disentangled deep generative model whose latent space is partitioned into auxiliary variables aligned with known and interpretable physical parameters and residual variables capturing remaining unknown variability. This yields a hierarchical prior in which interpretable coordinates carry domain-relevant uncertainty while the residual coordinates retain the flexibility of deep generative models. By linearizing the generator, we characterize the induced prior covariance and derive conditions under which the posterior exhibits approximate block-diagonal structure in the latent variables, clarifying when representation-level disentanglement translates into a separation of uncertainty in the inverse problem. We formulate the resulting latent-space inverse problem and solve it using MAP estimation and Markov chain Monte Carlo (MCMC) sampling. On elliptic PDE inverse problems, such as conductivity identification and source identification, the approach matches an oracle Gaussian process prior under correct specification and provides substantial improvement under prior misspecification, while recovering interpretable physical parameters and producing spatially calibrated uncertainty estimates.

stat.CO

Uncovering Physical Drivers of Dark Matter Halo Structures with Auxiliary-Variable-Guided Generative Models

Deep generative models (DGMs) compress high-dimensional data but often entangle distinct physical factors in their latent spaces. We present an auxiliary-variable-guided framework for disentangling representations of thermal Sunyaev-Zel'dovich (tSZ) maps of dark matter halos. We introduce halo mass and concentration as auxiliary variables and apply a lightweight alignment penalty to encourage latent dimensions to reflect these physical quantities. To generate sharp and realistic samples, we extend latent conditional flow matching (LCFM), a state-of-the-art generative model, to enforce disentanglement in the latent space. Our Disentangled Latent-CFM (DL-CFM) model recovers the established mass-concentration scaling relation and identifies latent space outliers that may correspond to unusual halo formation histories. By linking latent coordinates to interpretable astrophysical properties, our method transforms the latent space into a diagnostic tool for cosmological structure. This work demonstrates that auxiliary guidance preserves generative flexibility while yielding physically meaningful, disentangled embeddings, providing a generalizable pathway for uncovering independent factors in complex astronomical datasets.

stat.ML

Learning Differentiable Weak-Form Corrections to Accelerate Finite Element Simulations

We present a differentiable weak-form learning approach for accelerating finite element simulations. Rather than introducing black-box source terms in the strong form of the governing equations, we augment the momentum equation directly in the variational (weak) form with parameterized bilinear operators. The coefficients of these operators are learned from high-resolution simulations so that unresolved small-scale dynamics can be represented on coarse grids. Applying the correction at the weak-form level aligns the learned model with the finite element discretization, preserving key numerical structure and better respecting the fundamental properties of incompressible flow. In the same setting, the approach yields solutions that are more accurate and more stable over long time horizons than comparable strong-form corrections. We implement the proposed method in the Firedrake finite element solver and evaluate it on benchmark problems, including the one-dimensional convection-diffusion equation and the two-dimensional incompressible Navier-Stokes equations. End-to-end differentiable training is enabled by coupling PyTorch with the Firedrake adjoint framework. Across these tests, the learned variational operators improve long-term accuracy while reducing computational cost. Overall, our results suggest that weak-form learning provides a principled, structure-preserving route to accurate and stable coarse-grid simulations of incompressible flows.

physics.flu-dyn

Distributional Sensitivity Analysis: Enabling Differentiability in Sample-Based Inference

This work introduces a mathematical framework for estimating the space-parameter sensitivity of random samples in arbitrary dimensions. Such sensitivity effectively acts as gradients of random samples with respect to distributional parameters, which are essential in sample-based inverse problems in nuclear physics, such as inferring quantum correlation functions. We present two analytical formulae for sensitivity and gradient estimation. The first interprets sensitivity as the partial derivatives of the inverse mapping of 1-D conditional distributions. The second, suited for optimization methods that tolerate inexact gradients, applies a diagonal approximation that reduces computational cost with minimal accuracy loss. When closed forms are unavailable, four second-order numerical algorithms are provided to approximate both expressions. Verification and validation studies confirm the correctness of these algorithms and the effectiveness of the proposed formulae. A nuclear physics application demonstrates how the framework enables uncertainty quantification and parameter inference for quantum correlation functions. Unlike existing approaches, our method requires neither model fitting nor knowledge of sampling algorithms or high-dimensional integrals, making it suitable for black-box or simulation-based samplers. Moreover, it renders arbitrary sampling subroutines differentiable, facilitating integration into deep learning and automatic differentiation frameworks. Algorithmic details and open-source implementations are provided to ensure reproducibility and promote further development.

stat.ML

Enhancing Interpretability in Generative Modeling: Statistically Disentangled Latent Spaces Guided by Generative Factors in Scientific Datasets

This study addresses the challenge of statistically extracting generative factors from complex, high-dimensional datasets in unsupervised or semi-supervised settings. We investigate encoder-decoder-based generative models for nonlinear dimensionality reduction, focusing on disentangling low-dimensional latent variables corresponding to independent physical factors. Introducing Aux-VAE, a novel architecture within the classical Variational Autoencoder framework, we achieve disentanglement with minimal modifications to the standard VAE loss function by leveraging prior statistical knowledge through auxiliary variables. These variables guide the shaping of the latent space by aligning latent factors with learned auxiliary variables. We validate the efficacy of Aux-VAE through comparative assessments on multiple datasets, including astronomical simulations.

stat.ML

Improving the Predictability of the Madden-Julian Oscillation at Subseasonal Scales with Gaussian Process Models

The Madden--Julian Oscillation (MJO) is an influential climate phenomenon that plays a vital role in modulating global weather patterns. In spite of the improvement in MJO predictions made by machine learning algorithms, such as neural networks, most of them cannot provide the uncertainty levels in the MJO forecasts directly. To address this problem, we develop a nonparametric strategy based on Gaussian process (GP) models. We calibrate GPs using empirical correlations and we propose a posteriori covariance correction. Numerical experiments demonstrate that our model has better prediction skills than the ANN models for the first five lead days. Additionally, our posteriori covariance correction extends the probabilistic coverage by more than three weeks.

math.NA

Data-Driven Estimation of Failure Probabilities in Correlated Structure-Preserving Stochastic Power System Models

We propose a data-driven approach for propagating uncertainty in stochastic power grid simulations and apply it to the estimation of transmission line failure probabilities. A reduced-order equation governing the evolution of the observed line energy probability density function is derived from the Fokker--Planck equation of the full-order continuous Markov process. Our method consists of estimates produced by numerically integrating this reduced equation. Numerical experiments for scalar- and vector-valued energy functions are conducted using the classical multimachine model under spatiotemporally correlated noise perturbation. The method demonstrates a more sample-efficient approach for computing probabilities of tail events when compared with kernel density estimation. Moreover, it produces vastly more accurate estimates of joint event occurrence when compared with independent models.

cs.CE

Centralized calibration of power system dynamic models using variational data assimilation

This paper presents a novel centralized, variational data assimilation approach for calibrating transient dynamic models in electrical power systems, focusing on load model parameters. With the increasing importance of inverter-based resources, assessing power systems' dynamic performance under disturbances has become challenging, necessitating robust model calibration methods. The proposed approach expands on previous Bayesian frameworks by establishing a posterior distribution of parameters using an approximation around the maximum a posteriori value. We illustrate the efficacy of our method by generating events of varying intensity, highlighting its ability to capture the systems' evolution accurately and with associated uncertainty estimates. This research improves the precision of dynamic performance assessments in modern power systems, with potential applications in managing uncertainties and optimizing system operations.

math.OC

Efficient Computation of Power System Maximum Transient Linear Growth

Existing methods to determine the stability of a power system to small perturbations are based on eigenvalue analysis and focus on the asymptotic (long-term) behavior of the power grid. During the preasymptotic (short-term) transient, however, the system can exhibit large growth that is not explained by eigenvalues alone. In this paper we propose a new framework to determine the maximum (optimal) preasymptotic growth using the singular value decomposition. The approach is tailored to the analysis of quantities of interest in power system dynamics, such as the set of rotor speed deviations. Matrix-free techniques are developed to avoid the explicit formation of dense matrices and enable the analysis of large-scale systems without reaching memory bounds. Extensive results carried out from small to very large-scale systems (e.g., 70k-bus system) verify the theoretical aspects of the technique.

math.OC

Optimal Experimental Design for Inverse Problems in the Presence of Observation Correlations

Optimal experimental design (OED) is the general formalism of sensor placement and decisions about the data collection strategy for engineered or natural experiments. This approach is prevalent in many critical fields such as battery design, numerical weather prediction, geosciences, and environmental and urban studies. State-of-the-art computational methods for experimental design, however, do not accommodate correlation structure in observational errors produced by many expensive-to-operate devices such as X-ray machines or radar and satellite retrievals. Discarding evident data correlations leads to biased results, poor data collection decisions, and waste of valuable resources. We present a general formulation of the OED formalism for model-constrained large-scale Bayesian linear inverse problems, where measurement errors are generally correlated. The proposed approach utilizes the Hadamard product of matrices to formulate the weighted likelihood and is valid for both finite- and infinite- dimensional Bayesian inverse problems. We also discuss widely used approaches for relaxation of the binary OED problem, in light of the proposed pointwise weighting approach, and present a clear interpretation of the relaxed design and its effect on the observational error covariance. Extensive numerical experiments are carried out for empirical verification of the proposed approach by using an advection-diffusion model, where the objective is to optimally place a small set of sensors, under a limited budget, to predict the concentration of a contaminant in a bounded domain.

math.OC

Electron dynamics in extended systems within real-time time-dependent density functional theory

Due to a beneficial balance of computational cost and accuracy, real-time time-dependent density functional theory has emerged as a promising first-principles framework to describe electron real-time dynamics. Here we discuss recent implementations around this approach, in particular in the context of complex, extended systems. Results include an analysis of the computational cost associated with numerical propagation and when using absorbing boundary conditions. We extensively explore the shortcomings for describing electron-electron scattering in real time and compare to many-body perturbation theory. Modern improvements of the description of exchange and correlation are reviewed. In this work, we specifically focus on the Qb@ll code, which we have mainly used for these types of simulations over the last years, and we conclude by pointing to further progress needed going forward.

cond-mat.mtrl-sci

Optimal Checkpointing for Adjoint Multistage Time-Stepping Schemes

We consider checkpointing strategies that minimize the number of recomputations needed when performing discrete adjoint computations using multistage time-stepping schemes, which requires computing several substeps within one complete time step. In this case we propose two algorithms that can generate optimal checkpointing schedules under weak assumptions. The first is an extension of the seminal Revolve algorithm adapted to multistage schemes. The second algorithm, named CAMS, is developed based on dynamic programming, and it requires the least number of recomputations when compared with other algorithms. The CAMS algorithm is made publicly available in a library with bindings to C and Python. Numerical results illustrate that the proposed algorithms can deliver up to two times the speedup compared with that of classical Revolve. Moreover, we discuss a tailored implementation of an adjoint computation that is arguably better suited for mature scientific computing libraries by avoiding the central control assumed by the original checkpointing strategy. The proposed algorithms have been adopted by the PETSc TSAdjoint library. Their performance has been demonstrated with a large-scale PDE-constrained optimization problem on a leadership-class supercomputer.

cs.MS

Trust-region approximation of extreme trajectories in power system dynamics

In this work we present a novel technique, based on a trust-region optimization algorithm and second-order trajectory sensitivities, to compute the extreme trajectories of power system dynamic simulations given a bounded set that represents parametric uncertainty. We show how this method, while remaining computationally efficient compared with sampling-based techniques, overcomes the limitations of previous sensitivity-based techniques to approximate the bounds of the trajectories, when the local approximation loses validity because of the nonlinearity. In addition, we show how this method can be adapted to account for those cases in which the initial conditions depend on the uncertain parameter. To conclude, we present several numerical experiments that showcase the accuracy and scalability of the technique, including a demonstration on the IEEE New England test system.

math.OC

Efficient high-dimensional variational data assimilation with machine-learned reduced-order models

Data assimilation (DA) in the geophysical sciences remains the cornerstone of robust forecasts from numerical models. Indeed, DA plays a crucial role in the quality of numerical weather prediction, and is a crucial building block that has allowed dramatic improvements in weather forecasting over the past few decades. DA is commonly framed in a variational setting, where one solves an optimization problem within a Bayesian formulation using raw model forecasts as a prior, and observations as likelihood. This leads to a DA objective function that needs to be minimized, where the decision variables are the initial conditions specified to the model. In traditional DA, the forward model is numerically and computationally expensive. Here we replace the forward model with a low-dimensional, data-driven, and differentiable emulator. Consequently, gradients of our DA objective function with respect to the decision variables are obtained rapidly via automatic differentiation. We demonstrate our approach by performing an emulator-assisted DA forecast of geopotential height. Our results indicate that emulator-assisted DA is faster than traditional equation-based DA forecasts by four orders of magnitude, allowing computations to be performed on a workstation rather than a dedicated high-performance computer. In addition, we describe accuracy benefits of emulator-assisted DA when compared to simply using the emulator for forecasting (i.e., without DA).

math.DS

A Machine-Learning-Based Importance Sampling Method to Compute Rare Event Probabilities

We develop a novel computational method for evaluating the extreme excursion probabilities arising from random initialization of nonlinear dynamical systems. The method uses excursion probability theory to formulate a sequence of Bayesian inverse problems that, when solved, yields the biasing distribution. Solving multiple Bayesian inverse problems can be expensive; more so in higher dimensions. To alleviate the computational cost, we build machine-learning-based surrogates to solve the Bayesian inverse problems that give rise to the biasing distribution. This biasing distribution can then be used in an importance sampling procedure to estimate the extreme excursion probabilities.

physics.comp-ph