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

arXiv:2609.20592 · cs.LG · Submitted 2026-09-17 · Read on arXiv

cs.LG

Submitted: 2026-09-17

Updated: 2026-09-17

License: http://arxiv.org/licenses/nonexclusive-distrib/1.0/

Terminology

• Bayesian Optimization — 50× in this paper · explained in 3 episodes
• Robustness — 13× in this paper · explained in 5 episodes
• Inverse Problem — 10× in this paper · explained in 2 episodes
• Expected Improvement — 8× in this paper
• Accuracy — 6× in this paper · explained in 1 episode
• Multi-objective Optimization — 5× in this paper · explained in 4 episodes
• Objective Function — 5× in this paper · explained in 2 episodes
• Acquisition Function — 3× in this paper · explained in 1 episode
• Adam — 3× in this paper · explained in 2 episodes
• Ablation — 2× in this paper · explained in 1 episode
• Benchmark — 2× in this paper · explained in 2 episodes
• Pairwise Comparisons — 2× in this paper · explained in 2 episodes
• Ablation Studies — 1× in this paper · explained in 1 episode
• Ablation study — 1× in this paper · explained in 1 episode
• Adaptation — 1× in this paper · explained in 1 episode
• Bayesian Inference — 1× in this paper · explained in 5 episodes
• Bayesian Optimization (BO) — 1× in this paper · explained in 3 episodes
• Calibration — 1× in this paper · explained in 7 episodes
• Computational overhead — 1× in this paper · explained in 2 episodes
• Core — 1× in this paper · explained in 2 episodes
• Local Optimization — 1× in this paper · explained in 2 episodes
• Parameter Identifiability — 1× in this paper · explained in 2 episodes
• Results of Refinements with Primary Extinction Correction — 1× in this paper
• Results of Refinements with Secondary Extinction Correction — 1× in this paper
• Sample Efficiency — 1× in this paper · explained in 4 episodes

Sources

• Physically-Constrained Autoencoder-Assisted Bayesian Optimization for Refinement of High-Dimensional Defect-Sensitive Single Crystalline Structure
• A Tutorial on Bayesian Optimization

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