Computerchemie
Parameter Optimization
Explore and optimize simulation parameters via design of experiments (DOE), sensitivity analysis, and optimizer selection — generate Latin Hypercube, quasi-random, or factorial sample plans, rank parameter influence with sensitivity scores, recommend Bayesian optimization, CMA-ES, or gradient- based methods based on dimension and budget, and fit surrogate models for expensive evaluations. Use when calibrating material properties against experimental data, planning a parameter sweep, performing uncertainty quantification, or choosing an optimization strategy for a simulation with a limited evaluation budget, even if the user only says "which parameters matter most" or "how do I calibrate my model."