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Fix MAE table for universal loss #548

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merged 3 commits into from
Aug 12, 2024
Merged

Fix MAE table for universal loss #548

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b76a2a9
add option to load E0s from json
ilyes319 Aug 8, 2024
562f760
fix MAE table with universal loss
ilyes319 Aug 12, 2024
81c02b4
fix linter json E0s
ilyes319 Aug 12, 2024
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9 changes: 7 additions & 2 deletions mace/cli/run_train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -357,7 +357,10 @@ def run(args: argparse.Namespace) -> None:
if args.loss in ("stress", "virials", "huber", "universal"):
compute_virials = True
args.compute_stress = True
args.error_table = "PerAtomRMSEstressvirials"
if "MAE" in args.error_table:
args.error_table = "PerAtomMAEstressvirials"
else:
args.error_table = "PerAtomRMSEstressvirials"

output_args = {
"energy": compute_energy,
Expand Down Expand Up @@ -821,7 +824,9 @@ def run(args: argparse.Namespace) -> None:
),
}
if swa_eval:
torch.save(model, Path(args.model_dir) / (args.name + "_stagetwo.model"))
torch.save(
model, Path(args.model_dir) / (args.name + "_stagetwo.model")
)
try:
path_complied = Path(args.model_dir) / (
args.name + "_stagetwo_compiled.model"
Expand Down
29 changes: 21 additions & 8 deletions mace/tools/arg_parser.py
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Original file line number Diff line number Diff line change
Expand Up @@ -80,6 +80,7 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
"PerAtomRMSE",
"TotalRMSE",
"PerAtomRMSEstressvirials",
"PerAtomMAEstressvirials",
"PerAtomMAE",
"TotalMAE",
"DipoleRMSE",
Expand Down Expand Up @@ -388,7 +389,8 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
"--forces_weight", help="weight of forces loss", type=float, default=100.0
)
parser.add_argument(
"--swa_forces_weight","--stage_two_forces_weight",
"--swa_forces_weight",
"--stage_two_forces_weight",
help="weight of forces loss after starting Stage Two (previously called swa)",
type=float,
default=100.0,
Expand All @@ -398,7 +400,8 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
"--energy_weight", help="weight of energy loss", type=float, default=1.0
)
parser.add_argument(
"--swa_energy_weight","--stage_two_energy_weight",
"--swa_energy_weight",
"--stage_two_energy_weight",
help="weight of energy loss after starting Stage Two (previously called swa)",
type=float,
default=1000.0,
Expand All @@ -408,7 +411,8 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
"--virials_weight", help="weight of virials loss", type=float, default=1.0
)
parser.add_argument(
"--swa_virials_weight", "--stage_two_virials_weight",
"--swa_virials_weight",
"--stage_two_virials_weight",
help="weight of virials loss after starting Stage Two (previously called swa)",
type=float,
default=10.0,
Expand All @@ -418,7 +422,8 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
"--stress_weight", help="weight of virials loss", type=float, default=1.0
)
parser.add_argument(
"--swa_stress_weight", "--stage_two_stress_weight",
"--swa_stress_weight",
"--stage_two_stress_weight",
help="weight of stress loss after starting Stage Two (previously called swa)",
type=float,
default=10.0,
Expand All @@ -428,7 +433,8 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
"--dipole_weight", help="weight of dipoles loss", type=float, default=1.0
)
parser.add_argument(
"--swa_dipole_weight","--stage_two_dipole_weight",
"--swa_dipole_weight",
"--stage_two_dipole_weight",
help="weight of dipoles after starting Stage Two (previously called swa)",
type=float,
default=1.0,
Expand Down Expand Up @@ -467,7 +473,12 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
"--lr", help="Learning rate of optimizer", type=float, default=0.01
)
parser.add_argument(
"--swa_lr", "--stage_two_lr", help="Learning rate of optimizer in Stage Two (previously called swa)", type=float, default=1e-3, dest="swa_lr"
"--swa_lr",
"--stage_two_lr",
help="Learning rate of optimizer in Stage Two (previously called swa)",
type=float,
default=1e-3,
dest="swa_lr",
)
parser.add_argument(
"--weight_decay", help="weight decay (L2 penalty)", type=float, default=5e-7
Expand All @@ -494,14 +505,16 @@ def build_default_arg_parser() -> argparse.ArgumentParser:
default=0.9993,
)
parser.add_argument(
"--swa", "--stage_two",
"--swa",
"--stage_two",
help="use Stage Two loss weight, which decreases the learning rate and increases the energy weight at the end of the training to help converge them",
action="store_true",
default=False,
dest="swa",
)
parser.add_argument(
"--start_swa","--start_stage_two",
"--start_swa",
"--start_stage_two",
help="Number of epochs before changing to Stage Two loss weights",
type=int,
default=None,
Expand Down
51 changes: 46 additions & 5 deletions mace/tools/scripts_utils.py
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Original file line number Diff line number Diff line change
Expand Up @@ -304,11 +304,18 @@ def get_atomic_energies(E0s, train_collection, z_table) -> dict:
f"Could not compute average E0s if no training xyz given, error {e} occured"
) from e
else:
try:
atomic_energies_dict = ast.literal_eval(E0s)
assert isinstance(atomic_energies_dict, dict)
except Exception as e:
raise RuntimeError(f"E0s specified invalidly, error {e} occured") from e
if E0s.endswith(".json"):
logging.info(f"Loading atomic energies from {E0s}")
with open(E0s, "r", encoding="utf-8") as f:
atomic_energies_dict = json.load(f)
else:
try:
atomic_energies_dict = ast.literal_eval(E0s)
assert isinstance(atomic_energies_dict, dict)
except Exception as e:
raise RuntimeError(
f"E0s specified invalidly, error {e} occured"
) from e
else:
raise RuntimeError(
"E0s not found in training file and not specified in command line"
Expand Down Expand Up @@ -454,6 +461,14 @@ def create_error_table(
"relative F RMSE %",
"RMSE Stress (Virials) / meV / A (A^3)",
]
elif table_type == "PerAtomMAEstressvirials":
table.field_names = [
"config_type",
"MAE E / meV / atom",
"MAE F / meV / A",
"relative F MAE %",
"MAE Stress (Virials) / meV / A (A^3)",
]
elif table_type == "TotalMAE":
table.field_names = [
"config_type",
Expand Down Expand Up @@ -558,6 +573,32 @@ def create_error_table(
f"{metrics['rmse_virials'] * 1000:.1f}",
]
)
elif (
table_type == "PerAtomMAEstressvirials"
and metrics["mae_stress"] is not None
):
table.add_row(
[
name,
f"{metrics['mae_e_per_atom'] * 1000:.1f}",
f"{metrics['mae_f'] * 1000:.1f}",
f"{metrics['rel_mae_f']:.2f}",
f"{metrics['mae_stress'] * 1000:.1f}",
]
)
elif (
table_type == "PerAtomMAEstressvirials"
and metrics["mae_virials"] is not None
):
table.add_row(
[
name,
f"{metrics['mae_e_per_atom'] * 1000:.1f}",
f"{metrics['mae_f'] * 1000:.1f}",
f"{metrics['rel_mae_f']:.2f}",
f"{metrics['mae_virials'] * 1000:.1f}",
]
)
elif table_type == "TotalMAE":
table.add_row(
[
Expand Down
20 changes: 20 additions & 0 deletions mace/tools/train.py
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Original file line number Diff line number Diff line change
Expand Up @@ -71,6 +71,26 @@ def valid_err_log(valid_loss, eval_metrics, logger, log_errors, epoch=None):
logging.info(
f"Epoch {epoch}: loss={valid_loss:.4f}, RMSE_E_per_atom={error_e:.1f} meV, RMSE_F={error_f:.1f} meV / A, RMSE_virials_per_atom={error_virials:.1f} meV"
)
elif (
log_errors == "PerAtomMAEstressvirials"
and eval_metrics["mae_stress_per_atom"] is not None
):
error_e = eval_metrics["mae_e_per_atom"] * 1e3
error_f = eval_metrics["mae_f"] * 1e3
error_stress = eval_metrics["mae_stress"] * 1e3
logging.info(
f"Epoch {epoch}: loss={valid_loss:.4f}, MAE_E_per_atom={error_e:.1f} meV, MAE_F={error_f:.1f} meV / A, MAE_stress={error_stress:.1f} meV / A^3"
)
elif (
log_errors == "PerAtomMAEstressvirials"
and eval_metrics["mae_virials_per_atom"] is not None
):
error_e = eval_metrics["mae_e_per_atom"] * 1e3
error_f = eval_metrics["mae_f"] * 1e3
error_virials = eval_metrics["mae_virials"] * 1e3
logging.info(
f"Epoch {epoch}: loss={valid_loss:.4f}, MAE_E_per_atom={error_e:.1f} meV, MAE_F={error_f:.1f} meV / A, MAE_virials={error_virials:.1f} meV"
)
elif log_errors == "TotalRMSE":
error_e = eval_metrics["rmse_e"] * 1e3
error_f = eval_metrics["rmse_f"] * 1e3
Expand Down
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