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

arXiv: https://arxiv.org/abs/2609.20592 · HTML: https://mlsanity.com/paper/2609.20592/

## Key facts

- No citing papers in the map yet (data through 14 Oct 2026).
- Builds on 8 of its 43 references that are in the map.
- First posted on arXiv 17 Sep 2026.

## Builds on (most cited first, 8 of 8)

- [A Tutorial on Bayesian Optimization](https://mlsanity.com/paper/1807.02811/) (2018)
- [GPyTorch: Blackbox Matrix-Matrix Gaussian Process Inference with GPU Acceleration](https://mlsanity.com/paper/1809.11165/) (2018)
- [Scalable Global Optimization via Local Bayesian Optimization](https://mlsanity.com/paper/1910.01739/) (2019)
- [Differentiable Expected Hypervolume Improvement for Parallel Multi-Objective Bayesian Optimization](https://mlsanity.com/paper/2006.05078/) (2020)
- [A Flexible Framework for Multi-Objective Bayesian Optimization using Random Scalarizations](https://mlsanity.com/paper/1805.12168/) (2018)
- [Multi-Objective Bayesian Optimization over High-Dimensional Search Spaces](https://mlsanity.com/paper/2109.10964/) (2021)
- [SANE: Strategic Autonomous Non-Smooth Exploration for Multiple Optima Discovery in Multi-modal and Non-differentiable Black-box Functions](https://mlsanity.com/paper/2409.12295/) (2024)
- [Physically-Constrained Autoencoder-Assisted Bayesian Optimization for Refinement of High-Dimensional Defect-Sensitive Single Crystalline Structure](https://mlsanity.com/paper/2601.00855/) (2025)

## Abstract (arXiv)

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.