Closed liuzan-info closed 10 months ago
Demo
from unimol_tools import MolTrain import numpy as np custom_data ={'target':np.random.randint(2, size=(100, 10)), # multilabel 'atoms':[['C','C','H','H','H','H'] for _ in range(100)], 'coordinates':[np.random.randn(6,3) for _ in range(100)], } clf = MolTrain( task = 'multilabel_classification', save_path = 'tmp_exp' ) clf.fit(custom_data)
ValueError: Per-column arrays must each be 1-dimensional
Demo
ValueError: Per-column arrays must each be 1-dimensional