Bugfix: Continue active learning from checkpoint file. Do not write repeated results when continue active learning from checkpoint file.
0.6.1
Bugfix: The parameter C of support vector machine is not correctly passed. The model configs for two molecules data sets are updated.
0.6.0
Add 3 metrics for regression tasks: Spearman's r, Pearson's r, and Kendall's tau.
0.5.2
Bugfix: 1. Evaluate the model performance at the last iteration. 2. Unify the dataset structure of mgktools, molalkit, and deepchem. The dataset.y is always 2-dimensional numpy array. 3. Add more unit tests.
0.5.1
bugfix: when init_size is larger than the entire data, turn to cross validation.
0.5.0
add 6 public datasets from paper: https://doi.org/10.1021/acs.jcim.3c00160