struct gpr::neb::GPNEBConfig

Overview

Configuration for GP-NEB. More…

#include <GPNEB.h>
 
struct GPNEBConfig {
    // fields
 
    NEBMode mode = NEBMode::AIE;
    double conv_tol = 0.01;
    int max_outer_iter = 50;
    int max_inner_iter = 100;
    double inner_step_size = 0.01;
    double spring_constant = 0.1;
    bool climbing_image = true;
    double ci_activation_tol = 0.5;
    int n_atoms = 0;
    bool use_idpp = true;
    AcquisitionType acquisition = AcquisitionType::ThompsonSampling;
    double ucb_kappa = 1.0;
    int evals_per_iter = 1;
    bool use_triplet = false;
    unsigned int seed = 42;
    bool verbose = true;
    VarianceEstimator variance_estimator;
};

Detailed Documentation

Configuration for GP-NEB.

Fields

VarianceEstimator variance_estimator

Optional variance estimator for OIE. If unset, variances default to 1.0 (legacy placeholder). When wired to a GP with uncertainty_mode set to LAPLACE, the OIE loop picks images by proper predictive variance instead of a constant which is what makes MaxVariance, UCB, and ThompsonSampling actually do their jobs.