arXiv subjects

Stefan M. Wild

Publications and source records attributed to Stefan M. Wild.

At least 37 records · Page 2Linked to original sources

arXiv2023

Bayesian calibration of viscous anisotropic hydrodynamic simulations of heavy-ion collisions

Due to large pressure gradients at early times, standard hydrodynamic model simulations of relativistic heavy-ion collisions do not become reliable until $O(1)$\,fm/$c$ after the collision. To address this one often introduces a pre-hydrodynamic stage that models the early evolution microscopically, typically as a conformal, weakly interacting gas. In such an approach the transition from the pre-hydrodynamic to the hydrodynamic stage is discontinuous, introducing considerable theoretical model ambiguity. Alternatively, fluids with large anisotropic pressure gradients can be handled macroscopically using the recently developed Viscous Anisotropic Hydrodynamics (VAH). In high-energy heavy-ion collisions VAH is applicable already at very early times, and at later times transitions smoothly into conventional second-order viscous hydrodynamics (VH). We present a Bayesian calibration of the VAH model with experimental data for Pb--Pb collisions at the LHC at $\sqrt{s_\textrm{NN}}=2.76$\,TeV. We find that the VAH model has the unique capability of constraining the specific viscosities of the QGP at higher temperatures than other previously used models.

nucl-th↗

arXiv2022

Numerical evidence against advantage with quantum fidelity kernels on classical data

Quantum machine learning techniques are commonly considered one of the most promising candidates for demonstrating practical quantum advantage. In particular, quantum kernel methods have been demonstrated to be able to learn certain classically intractable functions efficiently if the kernel is well-aligned with the target function. In the more general case, quantum kernels are known to suffer from exponential "flattening" of the spectrum as the number of qubits grows, preventing generalization and necessitating the control of the inductive bias by hyperparameters. We show that the general-purpose hyperparameter tuning techniques proposed to improve the generalization of quantum kernels lead to the kernel becoming well-approximated by a classical kernel, removing the possibility of quantum advantage. We provide extensive numerical evidence for this phenomenon utilizing multiple previously studied quantum feature maps and both synthetic and real data. Our results show that unless novel techniques are developed to control the inductive bias of quantum kernels, they are unlikely to provide a quantum advantage on classical data.

quant-ph↗

arXiv2022

Semi-Supervised Domain Adaptation for Cross-Survey Galaxy Morphology Classification and Anomaly Detection

In the era of big astronomical surveys, our ability to leverage artificial intelligence algorithms simultaneously for multiple datasets will open new avenues for scientific discovery. Unfortunately, simply training a deep neural network on images from one data domain often leads to very poor performance on any other dataset. Here we develop a Universal Domain Adaptation method DeepAstroUDA, capable of performing semi-supervised domain alignment that can be applied to datasets with different types of class overlap. Extra classes can be present in any of the two datasets, and the method can even be used in the presence of unknown classes. For the first time, we demonstrate the successful use of domain adaptation on two very different observational datasets (from SDSS and DECaLS). We show that our method is capable of bridging the gap between two astronomical surveys, and also performs well for anomaly detection and clustering of unknown data in the unlabeled dataset. We apply our model to two examples of galaxy morphology classification tasks with anomaly detection: 1) classifying spiral and elliptical galaxies with detection of merging galaxies (three classes including one unknown anomaly class); 2) a more granular problem where the classes describe more detailed morphological properties of galaxies, with the detection of gravitational lenses (ten classes including one unknown anomaly class).

astro-ph.GA↗

arXiv2022

Modeling Approaches for Addressing Simple Unrelaxable Constraints with Unconstrained Optimization Methods

We explore novel approaches for solving nonlinear optimization problems with unrelaxable bound constraints, which must be satisfied before the objective function can be evaluated. Our method reformulates the unrelaxable bound-constrained problem as an unconstrained optimization problem that is amenable to existing unconstrained optimization methods. The reformulation relies on a domain warping to form a merit function; the choice of the warping determines the level of exactness with which the unconstrained problem can be used to find solutions to the bound-constrained problem, as well as key properties of the unconstrained formulation such as smoothness. We develop theory when the domain warping is a multioutput sigmoidal warping, and we explore the practical elements of applying unconstrained optimization methods to the formulation. We develop an algorithm that exploits the structure of the sigmoidal warping to guarantee that unconstrained optimization algorithms applied to the merit function will find a stationary point to the desired tolerance.

math.OC↗

arXiv2022

Importance of Kernel Bandwidth in Quantum Machine Learning

Quantum kernel methods are considered a promising avenue for applying quantum computers to machine learning problems. Identifying hyperparameters controlling the inductive bias of quantum machine learning models is expected to be crucial given the central role hyperparameters play in determining the performance of classical machine learning methods. In this work we introduce the hyperparameter controlling the bandwidth of a quantum kernel and show that it controls the expressivity of the resulting model. We use extensive numerical experiments with multiple quantum kernels and classical datasets to show consistent change in the model behavior from underfitting (bandwidth too large) to overfitting (bandwidth too small), with optimal generalization in between. We draw a connection between the bandwidth of classical and quantum kernels and show analogous behavior in both cases. Furthermore, we show that optimizing the bandwidth can help mitigate the exponential decay of kernel values with qubit count, which is the cause behind recent observations that the performance of quantum kernel methods decreases with qubit count. We reproduce these negative results and show that if the kernel bandwidth is optimized, the performance instead improves with growing qubit count and becomes competitive with the best classical methods.

quant-ph↗

arXiv2022

Stochastic trust-region algorithm in random subspaces with convergence and expected complexity analyses

This work proposes a framework for large-scale stochastic derivative-free optimization (DFO) by introducing STARS, a trust-region method based on iterative minimization in random subspaces. This framework is both an algorithmic and theoretical extension of an algorithm for stochastic optimization with random models (STORM). Moreover, STARS achieves scalability by minimizing interpolation models that approximate the objective in low-dimensional affine subspaces, thus significantly reducing per-iteration costs in terms of function evaluations and yielding strong performance on large-scale stochastic DFO problems. The user-determined dimension of these subspaces, when the latter are defined, for example, by the columns of so-called Johnson--Lindenstrauss transforms, turns out to be independent of the dimension of the problem. For convergence purposes, both a particular quality of the subspace and the accuracies of random function estimates and models are required to hold with sufficiently high, but fixed, probabilities. Using martingale theory under the latter assumptions, an almost sure global convergence of STARS to a first-order stationary point is shown, and the expected number of iterations required to reach a desired first-order accuracy is proved to be similar to that of STORM and other stochastic DFO algorithms, up to constants.

math.OC↗

arXiv2022

DeepAdversaries: Examining the Robustness of Deep Learning Models for Galaxy Morphology Classification

With increased adoption of supervised deep learning methods for processing and analysis of cosmological survey data, the assessment of data perturbation effects (that can naturally occur in the data processing and analysis pipelines) and the development of methods that increase model robustness are increasingly important. In the context of morphological classification of galaxies, we study the effects of perturbations in imaging data. In particular, we examine the consequences of using neural networks when training on baseline data and testing on perturbed data. We consider perturbations associated with two primary sources: 1) increased observational noise as represented by higher levels of Poisson noise and 2) data processing noise incurred by steps such as image compression or telescope errors as represented by one-pixel adversarial attacks. We also test the efficacy of domain adaptation techniques in mitigating the perturbation-driven errors. We use classification accuracy, latent space visualizations, and latent space distance to assess model robustness. Without domain adaptation, we find that processing pixel-level errors easily flip the classification into an incorrect class and that higher observational noise makes the model trained on low-noise data unable to classify galaxy morphologies. On the other hand, we show that training with domain adaptation improves model robustness and mitigates the effects of these perturbations, improving the classification accuracy by 23% on data with higher observational noise. Domain adaptation also increases by a factor of ~2.3 the latent space distance between the baseline and the incorrectly classified one-pixel perturbed image, making the model more robust to inadvertent perturbations.

cs.LG↗

arXiv2022

Uncertainty Quantification in Breakup Reactions

Breakup reactions are one of the favored probes to study loosely bound nuclei, particularly those in the limit of stability forming a halo. In order to interpret such breakup experiments, the continuum discretized coupled channel method is typically used. In this study, the first Bayesian analysis of a breakup reaction model is performed. We use a combination of statistical methods together with a three-body reaction model (the continuum discretized coupled channel method) to quantify the uncertainties on the breakup observables due to the parameters in the effective potential describing the loosely bound projectile of interest. The combination of tools we develop opens the path for a Bayesian analysis of not only breakup processes, but also a wide array of complex processes that require computationally intensive reaction models.

nucl-th↗

arXiv2022

Randomized Algorithms for Scientific Computing (RASC)

Randomized algorithms have propelled advances in artificial intelligence and represent a foundational research area in advancing AI for Science. Future advancements in DOE Office of Science priority areas such as climate science, astrophysics, fusion, advanced materials, combustion, and quantum computing all require randomized algorithms for surmounting challenges of complexity, robustness, and scalability. This report summarizes the outcomes of that workshop, "Randomized Algorithms for Scientific Computing (RASC)," held virtually across four days in December 2020 and January 2021.

cs.AI↗

arXiv2021

Adaptive Sampling Quasi-Newton Methods for Zeroth-Order Stochastic Optimization

We consider unconstrained stochastic optimization problems with no available gradient information. Such problems arise in settings from derivative-free simulation optimization to reinforcement learning. We propose an adaptive sampling quasi-Newton method where we estimate the gradients of a stochastic function using finite differences within a common random number framework. We develop modified versions of a norm test and an inner product quasi-Newton test to control the sample sizes used in the stochastic approximations and provide global convergence results to the neighborhood of the optimal solution. We present numerical experiments on simulation optimization problems to illustrate the performance of the proposed algorithm. When compared with classical zeroth-order stochastic gradient methods, we observe that our strategies of adapting the sample sizes significantly improve performance in terms of the number of stochastic function evaluations required.

math.OC↗

arXiv2021

Derivative-Free Optimization of a Rapid-Cycling Synchrotron

We develop and solve a constrained optimization model to identify an integrable optics rapid-cycling synchrotron lattice design that performs well in several capacities. Our model encodes the design criteria into 78 linear and nonlinear constraints, as well as a single nonsmooth objective, where the objective and some constraints are defined from the output of Synergia, an accelerator simulator. We detail the difficulties of the 23-dimensional simulation-constrained decision space and establish that the space is nonempty. We use a derivative-free manifold sampling algorithm to account for structured nondifferentiability in the objective function. Our numerical results quantify the dependence of solutions on constraint parameters and the effect of the form of objective function.

math.OC↗

arXiv2021

Lookahead Acquisition Functions for Finite-Horizon Time-Dependent Bayesian Optimization and Application to Quantum Optimal Control

We propose a novel Bayesian method to solve the maximization of a time-dependent expensive-to-evaluate stochastic oracle. We are interested in the decision that maximizes the oracle at a finite time horizon, given a limited budget of noisy evaluations of the oracle that can be performed before the horizon. Our recursive two-step lookahead acquisition function for Bayesian optimization makes nonmyopic decisions at every stage by maximizing the expected utility at the specified time horizon. Specifically, we propose a generalized two-step lookahead framework with a customizable \emph{value} function that allows users to define the utility. We illustrate how lookahead versions of classic acquisition functions such as the expected improvement, probability of improvement, and upper confidence bound can be obtained with this framework. We demonstrate the utility of our proposed approach on several carefully constructed synthetic cases and a real-world quantum optimal control problem.

stat.CO↗

arXiv2021

libEnsemble: A Library to Coordinate the Concurrent Evaluation of Dynamic Ensembles of Calculations

Almost all applications stop scaling at some point; those that don't are seldom performant when considering time to solution on anything but aspirational/unicorn resources. Recognizing these tradeoffs as well as greater user functionality in a near-term exascale computing era, we present libEnsemble, a library aimed at particular scalability- and capability-stretching uses. libEnsemble enables running concurrent instances of an application in dynamically allocated ensembles through an extensible Python library. We highlight the structure, execution, and capabilities of the library on leading pre-exascale environments as well as advanced capabilities for exascale environments and beyond.

cs.DC↗

arXiv2021

Scalable Statistical Inference of Photometric Redshift via Data Subsampling

Handling big data has largely been a major bottleneck in traditional statistical models. Consequently, when accurate point prediction is the primary target, machine learning models are often preferred over their statistical counterparts for bigger problems. But full probabilistic statistical models often outperform other models in quantifying uncertainties associated with model predictions. We develop a data-driven statistical modeling framework that combines the uncertainties from an ensemble of statistical models learned on smaller subsets of data carefully chosen to account for imbalances in the input space. We demonstrate this method on a photometric redshift estimation problem in cosmology, which seeks to infer a distribution of the redshift -- the stretching effect in observing the light of far-away galaxies -- given multivariate color information observed for an object in the sky. Our proposed method performs balanced partitioning, graph-based data subsampling across the partitions, and training of an ensemble of Gaussian process models.

stat.ME↗

arXiv2021

Exploiting Symmetry Reduces the Cost of Training QAOA

A promising approach to the practical application of the Quantum Approximate Optimization Algorithm (QAOA) is finding QAOA parameters classically in simulation and sampling the solutions from QAOA with optimized parameters on a quantum computer. Doing so requires repeated evaluations of QAOA energy in simulation. We propose a novel approach for accelerating the evaluation of QAOA energy by leveraging the symmetry of the problem. We show a connection between classical symmetries of the objective function and the symmetries of the terms of the cost Hamiltonian with respect to the QAOA energy. We show how by considering only the terms that are not connected by symmetry, we can significantly reduce the cost of evaluating the QAOA energy. Our approach is general and applies to any known subgroup of symmetries and is not limited to graph problems. Our results are directly applicable to nonlocal QAOA generalization RQAOA. We outline how available fast graph automorphism solvers can be leveraged for computing the symmetries of the problem in practice. We implement the proposed approach on the MaxCut problem using a state-of-the-art tensor network simulator and a graph automorphism solver on a benchmark of 48 graphs with up to 10,000 nodes. Our approach provides an improvement for $p=1$ on $71.7\%$ of the graphs considered, with a median speedup of $4.06$, on a benchmark where $62.5\%$ of the graphs are known to be hard for automorphism solvers.

quant-ph↗

arXiv2020

Optimization and Supervised Machine Learning Methods for Fitting Numerical Physics Models without Derivatives

We address the calibration of a computationally expensive nuclear physics model for which derivative information with respect to the fit parameters is not readily available. Of particular interest is the performance of optimization-based training algorithms when dozens, rather than millions or more, of training data are available and when the expense of the model places limitations on the number of concurrent model evaluations that can be performed. As a case study, we consider the Fayans energy density functional model, which has characteristics similar to many model fitting and calibration problems in nuclear physics. We analyze hyperparameter tuning considerations and variability associated with stochastic optimization algorithms and illustrate considerations for tuning in different computational settings.

nucl-th↗

arXiv2020

Machine learning-based inversion of nuclear responses

A microscopic description of the interaction of atomic nuclei with external electroweak probes is required for elucidating aspects of short-range nuclear dynamics and for the correct interpretation of neutrino oscillation experiments. Nuclear quantum Monte Carlo methods infer the nuclear electroweak response functions from their Laplace transforms. Inverting the Laplace transform is a notoriously ill-posed problem; and Bayesian techniques, such as maximum entropy, are typically used to reconstruct the original response functions in the quasielastic region. In this work, we present a physics-informed artificial neural network architecture suitable for approximating the inverse of the Laplace transform. Utilizing simulated, albeit realistic, electromagnetic response functions, we show that this physics-informed artificial neural network outperforms maximum entropy in both the low-energy transfer and the quasielastic regions, thereby allowing for robust calculations of electron scattering and neutrino scattering on nuclei and inclusive muon capture rates.

nucl-th↗

arXiv2020

Sequential Learning of Active Subspaces

In recent years, active subspace methods (ASMs) have become a popular means of performing subspace sensitivity analysis on black-box functions. Naively applied, however, ASMs require gradient evaluations of the target function. In the event of noisy, expensive, or stochastic simulators, evaluating gradients via finite differencing may be infeasible. In such cases, often a surrogate model is employed, on which finite differencing is performed. When the surrogate model is a Gaussian process, we show that the ASM estimator is available in closed form, rendering the finite-difference approximation unnecessary. We use our closed-form solution to develop acquisition functions focused on sequential learning tailored to sensitivity analysis on top of ASMs. We also show that the traditional ASM estimator may be viewed as a method of moments estimator for a certain class of Gaussian processes. We demonstrate how uncertainty on Gaussian process hyperparameters may be propagated to uncertainty on the sensitivity analysis, allowing model-based confidence intervals on the active subspace. Our methodological developments are illustrated on several examples.

stat.ML↗