From 5ed0e78a5643f74f3a749c625d3ea453763b3301 Mon Sep 17 00:00:00 2001 From: zhiyili1230 Date: Fri, 4 Oct 2024 11:38:09 +0000 Subject: [PATCH] use v2 default --- orb_models/forcefield/gns.py | 4 ++-- orb_models/forcefield/graph_regressor.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/orb_models/forcefield/gns.py b/orb_models/forcefield/gns.py index 88d9eed..e117794 100644 --- a/orb_models/forcefield/gns.py +++ b/orb_models/forcefield/gns.py @@ -219,8 +219,8 @@ def __init__( num_edge_out: int, num_mlp_layers: int, mlp_hidden_dim: int, - attention_gate: Literal["sigmoid", "softmax"] = "sigmoid", - distance_cutoff: bool = True, + attention_gate: Literal["sigmoid", "softmax"] = "softmax", + distance_cutoff: bool = False, polynomial_order: Optional[int] = 4, cutoff_rmax: Optional[float] = 6.0, ): diff --git a/orb_models/forcefield/graph_regressor.py b/orb_models/forcefield/graph_regressor.py index 42878c5..2679c8a 100644 --- a/orb_models/forcefield/graph_regressor.py +++ b/orb_models/forcefield/graph_regressor.py @@ -117,7 +117,7 @@ def __init__( mlp_hidden_dim: int, target: Union[str, PropertyDefinition], dropout: Optional[float] = None, - remove_mean: bool = True, + remove_mean: bool = False, ): """Initializes the NodeHead MLP.