Open kjappelbaum opened 1 year ago
RuntimeError: Pickling of "rdkit.rdBase.vectclass std::vector<int not enabled
Reported by user via email (code below copied from screenshot).
import sklearn.gaussian_process.kernels as kernels from pyepal import PALSklearn #from pyepal import PALGPyReclassify from pyepal.pal.schedules import linear y_red = -y_red y wav = [-np.abs (i - 375) for i in y wav] # Build GPR models kernel = kernels.WhiteKernel() + kernels.Matern() gpr_red = sklearn.gaussian_process. GaussianProcessRegressor(kernel=kernel, _restarts_optimizer=10) gpr_sol = sklearn. gaussian_process.GaussianProcessRegressor(kernel=kernel, _restarts_optimizer=10) gpr_wav = sklearn.gaussian_process. GaussianProcessRegressor(kernel=kernel, n_restarts_optimizer=10) # Active Learning def multiple_bayesian_optimization(): n_data = len (smiles) indices = np.arange (0, n_data+1) init_train_indices = np.random. choice (indices, 10) init X train = smiles init train indices1 init y train = y.iloc[init train indices] models = [gpr_red, gpr_sol, gpr_wav] pal = PALSklearn(X, models, 3) ### NEXT: set the hyperparameters pal.epsilon=0.05 #pal.delta pal.beta_scale=0.05 pal.update_train_set(init_train_indices,y.iloc[init_train_indices]) while pal.number_unclassified_points > 0: next_index = pal.run_one_step () pal.update_train_set(next_index,y.iloc[next_index]) opt_ind = pal.pareto_optimal_indices return smiles [opt_ind], y.iloc[opt_ind]
Steps to reproduce the problem
RuntimeError: Pickling of "rdkit.rdBase.vectclass std::vector<int not enabled
Reported by user via email (code below copied from screenshot).
Specifications