diff --git a/experiments/test_1/script.py b/experiments/test_1/script.py index 004d5dd..f6dc910 100644 --- a/experiments/test_1/script.py +++ b/experiments/test_1/script.py @@ -20,4 +20,13 @@ moboqm9 = MOBOQM9(params) moboqm9.run_optimization() plt = plot_results(moboqm9.dataframe) +# plt.savefig("figures/moboqm9_results.png") plt.show() + +""" +panel1 => iteration vs hv [qEHVI qNEHVI random] +panel2 => pareto front for qEHVI +panel3 => pareto front for qNEHVI +panel4 => pareto front for random +""" + diff --git a/src/mobo_qm9.py b/src/mobo_qm9.py index b307c70..8407a19 100644 --- a/src/mobo_qm9.py +++ b/src/mobo_qm9.py @@ -60,7 +60,8 @@ def __init__(self, params: MOBOQM9Parameters): self.params.num_total_points) self.features, self.targets = self.get_features_and_targets() self.train_indices = self.get_train_indices() - + self.dataframe = None + def get_features_and_targets(self): """ Gets the features and targets for the MOBOQM9 model. @@ -94,7 +95,7 @@ def get_surrogate_model(self): elif self.params.kernel == 'Matern': kernel = MaternKernel() else: - raise ValueError("Unsupported kernel type. Supported types are 'RBF', 'Matern', and 'Tanimoto'.") + raise ValueError("Unsupported kernel type. Supported types are 'RBF', and 'Matern'.") models = [SingleTaskGP(features, targets[:, i].unsqueeze(-1), diff --git a/src/utils.py b/src/utils.py index cfc668e..990db8c 100644 --- a/src/utils.py +++ b/src/utils.py @@ -8,4 +8,14 @@ def plot_results(df): returns: matplotlib.pyplot.figure: Figure for the MOBOQM9 model. """ + #iteration | target_1 | target_2 | target_1_qeHVI | target_2_qeHVI | target_1_qNEHVI | target_2_qNEHVI | target_1_random | target_2_random + # compute the global hv + # compute the hv for each iteration up until that point + # plot iteration vs hv + # panel 2 - 4 + # find the pareto front of the last iteration + # find the pareto front of all the data + # scatter plot all the data with alpha = 0.5 + # global pareto front with blue + # last iteration pareto front with red * pass \ No newline at end of file