Docs
1. smiles-each-cycle: Figures of probes explored in each cycle.
2. GPR_training_data: Combined binding free energy and binding constant data in each cycle to traing Gaussian process regression (GPR) models.
3. JCED_data_each_cycle: Supplementary information of JCED.
4. VAE_data: VAE latent space data of training samples and search space probes along with their projections on principal components.
5. master-pbmd-files-final: GROMACS simulation input files and PLUMED template file for performing enhanced sampling using parallel bias metadynamics.