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option to normalize vectors in learned lframes #40

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option to normalize vectors in learned lframes #40

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6 changes: 5 additions & 1 deletion tensorframes/lframes/learning_lframes.py
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Original file line number Diff line number Diff line change
Expand Up @@ -35,6 +35,7 @@ def __init__(
fix_gravitational_axis: bool = False,
gravitational_axis_index: int = 1,
envelope: Union[torch.nn.Module, None] = EnvelopePoly(5),
normalize_relative_vec: bool = True,
use_double_cross_product: bool = False,
**mlp_kwargs: dict,
) -> None:
Expand All @@ -53,6 +54,7 @@ def __init__(
fix_gravitational_axis (bool, optional): Whether to fix the gravitational axis. Defaults to False.
gravitational_axis_index (int, optional): The index of the gravitational axis. Defaults to 1.
envelope (Union[torch.nn.Module, None], optional): The envelope module. Defaults to EnvelopePoly(5).
normalize_relative_vec (bool, optional): Whether to normalize the relative vectors. Defaults to True.
use_double_cross_product (bool, optional): Whether to use the double cross product method to compute the third vector. Defaults to False.
**mlp_kwargs (dict): Additional keyword arguments for the MLP.
"""
Expand Down Expand Up @@ -98,6 +100,7 @@ def __init__(
self.concat_receiver = concat_receiver
self.exceptional_choice = exceptional_choice
self.use_double_cross_product = use_double_cross_product
self.normalize_relative_vec = normalize_relative_vec

if self.cutoff is not None:
self.envelope = envelope
Expand Down Expand Up @@ -242,7 +245,8 @@ def message(

relative_vec = pos_j - pos_i
relative_norm = torch.clamp(torch.linalg.norm(relative_vec, dim=-1, keepdim=True), 1e-6)
relative_vec = relative_vec / relative_norm
if self.normalize_relative_vec:
relative_vec = relative_vec / relative_norm

out = torch.einsum("ij,ik->ijk", mlp_out, relative_vec).reshape(-1, self.num_pred_vecs * 3)

Expand Down