arXiv subjects

Joseph Agada

Publications and source records attributed to Joseph Agada.

2 recordsLinked to original sources

arXiv2026

CrystalMO-TuRBO: Multi-Objective Trust-Region Bayesian Optimization for High-precision Joint Crystal Structure Refinement

Crystal structure refinement is a fundamental inverse problem in materials characterization, where structural parameters are optimized to reproduce experimental diffraction data. Conventional approaches, such as least-squares and likelihood-based optimization, rely on local search and often struggle with non-convex, noisy, and highly correlated parameter landscapes, particularly when integrating multiple diffraction modalities. Joint refinement of X-ray and neutron data is especially challenging due to their complementary but competing sensitivities, which are typically combined through scalarized objectives requiring manual weighting and leading to suboptimal solutions. We propose CrystalMO-TuRBO, a multi-objective trust region Bayesian optimization architecture for joint crystal structure refinement. The method models X-ray and neutron discrepancies as separate objectives and transforms the problem into a normalized maximization setting. A two-phase optimization strategy is introduced: Phase 1 performs global exploration using parallel trust-region Bayesian optimization across multiple scalarizations to identify promising regions of the parameter space, while Phase 2 conducts localized refinement within a shrinking region to achieve high-precision solutions. This design explicitly separates global search from fine-grained optimization, addressing the unique accuracy requirements of refinement tasks. We evaluate the proposed method on experimentally collected X-ray and neutron diffraction data from single-crystal Ho2Ti2O7. Results demonstrate improved convergence, robustness, and parameter precision compared to classical refinement methods and Bayesian optimization baselines on refinement of a single-crystal pyrochlore material system.

cs.LG↗

arXiv2026

Physically Constrained Ensemble Gaussian Process Modelling for Expensive Quantum Systems with Heteroskedastic Noise

Accurate modeling of quantum many-body systems often requires computationally expensive simulations such as Density Matrix Renormalization Group (DMRG) or Quantum Monte Carlo (QMC) calculations. These methods, while precise, impose significant time and resource constraints, limiting their use in exhaustive parameter exploration. Moreover, these expensive simulations can contain variable errors over the large unknown parameter space, which needs to be quantified and propagated. Thus, predictive modelling is required to estimate the functional space accurately over scarcely sampled data with heteroskedastic noise, while preserving the physical relevance of the estimation. Therefore, we present a Physically Constrained Ensemble Gaussian Process (pc-EGP) framework designed to efficiently model complex and noisy quantum systems under physical consistency constraints. The proposed method first enforces physical constraints as a user controlled weighted penalty to the data-driven loss function of the Gaussian Process (GP) surrogates. Then an ensemble of such GP models is trained with variable noisy simulations via numerical quadrature method where these multiple GP(s) at different nodes is integrated as a quadrature weighted average. We first demonstrate the framework on synthetically generated data before applying to quantum systems. In the first case study, we leverage DMRG simulations of the Bose-Hubbard Model to predict the critical interaction parameter Uc governing the superfluid-to-Mott-insulator transition. In the second case study, we demonstrate our method on QMC simulations, of a quantum liquid confined inside a nanoporous silicate with the goal of optimizing a chemical environment to realize a one-dimensional superfluid. Compared to conventional GP, pc-EGP achieves a better balance of accuracy and physically meaningful predictions.

physics.comp-ph↗