From ce4277873a5547cf25baf800be5ec4e4940433ac Mon Sep 17 00:00:00 2001
From: Martin Beseda <martin.beseda@vsb.cz>
Date: Sat, 14 Sep 2019 22:36:12 +0200
Subject: [PATCH] [ENH] Added parameters to ACSF optimizer to make the
parameters' fitting more flexible.
---
.../ACSFParametersOptimizer.cpp | 42 +++++++++++--------
.../ACSFParametersOptimizer.h | 9 ++++
2 files changed, 34 insertions(+), 17 deletions(-)
diff --git a/src/SymmetryFunction/ACSFParametersOptimizer.cpp b/src/SymmetryFunction/ACSFParametersOptimizer.cpp
index 4db08bae..4d92bedf 100644
--- a/src/SymmetryFunction/ACSFParametersOptimizer.cpp
+++ b/src/SymmetryFunction/ACSFParametersOptimizer.cpp
@@ -30,19 +30,30 @@ lib4neuro::ACSFParametersOptimizer::ACSFParametersOptimizer(lib4neuro::ErrorFunc
void lib4neuro::ACSFParametersOptimizer::fit_ACSF_parameters(std::vector<SYMMETRY_FUNCTION_PARAMETER>& fitted_params,
bool random_init_params) {
+ fit_ACSF_parameters(fitted_params,
+ random_init_params,
+ 30,
+ 10,
+ 1e-5,
+ 0.98,
+ 0.085,
+ 1e-6);
+}
+void lib4neuro::ACSFParametersOptimizer::fit_ACSF_parameters(std::vector<SYMMETRY_FUNCTION_PARAMETER>& fitted_params,
+ bool random_init_params,
+ unsigned int main_iterations_num,
+ unsigned int steady_temperature_iters_num,
+ double init_temperature,
+ double temperature_change,
+ double distribution_stddev,
+ double termination_threshold) {
COUT_INFO("Starting optimizing of ACSF parameters...");
/* Seed the random numbers' generator */
std::random_device rd{};
std::mt19937 gen{rd()};
-// GradientDescentBB gd(1e-6,
-// 1000,
-// 10000);
-//
-// LevenbergMarquardt lm(1000);
-
/* Construct and train a new linear neural network to evaluate the chosen symmetry functions' parameters */
std::vector<unsigned int> neuron_numbers = {static_cast<unsigned int>(this->net->get_input_neurons_number()), 1};
std::vector<NEURON_TYPE> type_hidden_neurons = {};
@@ -81,16 +92,16 @@ void lib4neuro::ACSFParametersOptimizer::fit_ACSF_parameters(std::vector<SYMMETR
double current_error;
double delta_error;
- double temperature = 3e-4; //TODO make flexible by adding function parameters
+ double temperature = init_temperature; //TODO make flexible by adding function parameters
MSE mse_init(&nn, this->data_set);
previous_error = mse_init.eval();
/* Iteratively improve the parameters */
unsigned int iter_ind = 0;
- for(unsigned int i = 0; i < 10; i++) {
+ for(unsigned int i = 0; i < main_iterations_num; i++) {
/* Temperature iterations */
- for(unsigned int j = 0; j < 10; j++) {
+ for(unsigned int j = 0; j < steady_temperature_iters_num; j++) {
/* Change the selected parameters in ACSFs */
for (auto& el : *this->net->get_elements()) {
for (auto& func : *el.second->getSymmetryFunctions()) {
@@ -103,7 +114,7 @@ void lib4neuro::ACSFParametersOptimizer::fit_ACSF_parameters(std::vector<SYMMETR
func->set_parameter(param.first,
shift_max_vals.at((int) (d_uni(gen))));
} else {
- std::normal_distribution<> dd{param.second, 0.085};
+ std::normal_distribution<> dd{param.second, distribution_stddev};
func->set_parameter(param.first,
dd(gen));
}
@@ -124,18 +135,16 @@ void lib4neuro::ACSFParametersOptimizer::fit_ACSF_parameters(std::vector<SYMMETR
MSE mse(&nn,
this->data_set);
-// gd.optimize(mse);
-
std::vector<double> new_weights = arma::conv_to<std::vector<double>>::from(
arma::solve(*this->data_set->get_inputs_matrix(),
- *this->data_set->get_outputs_matrix(),
- arma::solve_opts::fast));
+ *this->data_set->get_outputs_matrix(),
+ arma::solve_opts::fast));
nn.copy_parameter_space(&new_weights);
current_error = mse.eval();
/* Termination condition */
- if(current_error < 10e-6) {
+ if(current_error < termination_threshold) {
COUT_INFO("Error when optimizing ACSF parameters: " + std::to_string(current_error));
return;
}
@@ -162,10 +171,9 @@ void lib4neuro::ACSFParametersOptimizer::fit_ACSF_parameters(std::vector<SYMMETR
previous_error = current_error;
- std::cout << "it: " << iter_ind << " Delta error: " << delta_error << std::endl;
iter_ind++;
}
- temperature *= 0.98;
+ temperature *= temperature_change;
}
}
diff --git a/src/SymmetryFunction/ACSFParametersOptimizer.h b/src/SymmetryFunction/ACSFParametersOptimizer.h
index c0e8bd42..0434a567 100644
--- a/src/SymmetryFunction/ACSFParametersOptimizer.h
+++ b/src/SymmetryFunction/ACSFParametersOptimizer.h
@@ -26,6 +26,15 @@ namespace lib4neuro {
LIB4NEURO_API void fit_ACSF_parameters(std::vector<SYMMETRY_FUNCTION_PARAMETER>& fitted_params,
bool random_init_params);
+
+ LIB4NEURO_API void fit_ACSF_parameters(std::vector<SYMMETRY_FUNCTION_PARAMETER>& fitted_params,
+ bool random_init_params,
+ unsigned int main_iterations_num,
+ unsigned int steady_temperature_iters_num,
+ double init_temperature,
+ double temperature_change,
+ double distribution_stddev,
+ double termination_threshold);
};
}
--
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