diff --git a/rayTrain_Tune.py b/rayTrain_Tune.py index 059fa05..bcee304 100644 --- a/rayTrain_Tune.py +++ b/rayTrain_Tune.py @@ -86,8 +86,8 @@ def train_func(config): "dataset": cfg.DATA_OPT.kiba, "feature_opt": cfg.PRO_FEAT_OPT.nomsa, - "edge_opt": cfg.PRO_EDGE_OPT.binary, - "lig_feat_opt": cfg.LIG_FEAT_OPT.gvp, + "edge_opt": cfg.PRO_EDGE_OPT.aflow, + "lig_feat_opt": cfg.LIG_FEAT_OPT.original, "lig_edge_opt": cfg.LIG_EDGE_OPT.binary, "fold_selection": 0, diff --git a/src/__init__.py b/src/__init__.py index f94f4f4..b19b632 100644 --- a/src/__init__.py +++ b/src/__init__.py @@ -57,7 +57,33 @@ 'output_dim': 256 } }, + ##################################################### + ############## kiba ################################# + ##################################################### + 'kiba_gvpl': { + "model": cfg.MODEL_OPT.GVPL, + + "dataset": cfg.DATA_OPT.kiba, + "feature_opt": cfg.PRO_FEAT_OPT.nomsa, + "edge_opt": cfg.PRO_EDGE_OPT.binary, + "lig_feat_opt": cfg.LIG_FEAT_OPT.gvp, + "lig_edge_opt": cfg.LIG_EDGE_OPT.binary, + + + 'lr': 0.00003372637625954074, + 'batch_size': 32, + + 'architecture_kwargs': { + 'dropout': 0.09399264336737133, + 'output_dim': 512, + 'num_GVPLayers': 4 + } + } + + ##################################################### + ########### PDBbind ################################# + ##################################################### #GVPLM_PDBbind0D_nomsaF_aflowE_128B_0.00022659LR_0.02414D_2000E_gvpLF_binaryLE 'PDBbind_gvpl_aflow':{ "model": cfg.MODEL_OPT.GVPL,