From ff895d29d1a6aca777e3cc556918548576527dfa Mon Sep 17 00:00:00 2001 From: Nicholas Lubbers Date: Mon, 13 Jan 2025 12:49:50 -0700 Subject: [PATCH] update example defaults --- examples/ani1x_training.py | 13 +++++++++---- 1 file changed, 9 insertions(+), 4 deletions(-) diff --git a/examples/ani1x_training.py b/examples/ani1x_training.py index 2c96b54b..b3afecde 100644 --- a/examples/ani1x_training.py +++ b/examples/ani1x_training.py @@ -233,11 +233,15 @@ def main(args): hierarchical_energy_initialization(henergy, database, trainable_after=False) + patience = args.patience + if args.use_ccx_subset: + patience *= 4 + setup_params = setup_experiment(training_modules, device=args.gpu, batch_size=args.batch_size, init_lr=args.init_lr, - patience=args.patience, + patience=patience, max_epochs=args.max_epochs, stopping_key=args.stopping_key, ) @@ -273,7 +277,7 @@ def main(args): parser.add_argument("--qm_method", type=str, default='wb97x') parser.add_argument("--basis_set", type=str, default='dz') - parser.add_argument("--force_training", action='store_true', default=False) + parser.add_argument("--force_training", action='store_true', default=True) parser.add_argument("--batch_size",type=int, default=256) parser.add_argument("--init_lr",type=float, default=1e-3) @@ -282,8 +286,9 @@ def main(args): parser.add_argument("--stopping_key",type=str, default="T-RMSE") parser.add_argument("--use_ccx_subset",type=bool, default=False, - help="Train only to configurations for the ANI-1ccx dataset." - " Note that this will still use the energies using the `qm_method` argument.") + help="Train only to configurations from the ANI-1ccx subset." + " Note that this will still use the energies using the `qm_method` argument." + " *Note!* This argument will multiply the patience by a factor of 4.") parser.add_argument("--noprogress", action='store_true', default=False, help='suppress progress bars')