add pos-egnn

models/fm4m.py

@@ -32,7 +32,7 @@ from models.selfies_ted.load import SELFIES as bart
 from models.mhg_model import load as mhg
 from models.smi_ted.smi_ted_light.load import load_smi_ted
 from models.smi_ssed.load import load_smi_ssed
-#from models.pos_egnn.load import POSEGNN as pos
+from models.pos_egnn.load import POSEGNN as pos
 
 import mordred
 from mordred import Calculator, descriptors

models/pos_egnn/posegnn/model.py

@@ -2,7 +2,7 @@ from torch import nn
 import torch
 from .encoder import GotenNet
 from .utils import get_symmetric_displacement, BatchedPeriodicDistance, ACT_CLASS_MAPPING
-from torch_scatter import scatter
+#from torch_scatter import scatter
 
 class NodeInvariantReadout(nn.Module):
     def __init__(self, in_channels, num_residues, hidden_channels, out_channels, activation):