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model_new.py
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import math
from math import pi as PI
import numpy as np
import torch
import torch.nn as nn
import torch.nn.functional as F
import torch.nn.parallel
import torch.utils.data
import torch_geometric.transforms as T
from torch.nn import ModuleList, Parameter
from torch_geometric.nn import HANConv, HEATConv, HGTConv, Linear
from torch_geometric.nn.conv import MessagePassing
from torch_geometric.nn.dense.linear import Linear
# from dataset import
from torch_geometric.nn.inits import glorot, zeros
from torch_geometric.utils import softmax
from torch_scatter import scatter
from util import get_angle, get_theta, triplets
class Smodel(nn.Module):
def __init__(self, h_channel=16,input_featuresize=32,localdepth=2,num_interactions=3,finaldepth=3,share='0',batchnorm="True"):
super(Smodel,self).__init__()
self.training=True
self.h_channel = h_channel
self.input_featuresize=input_featuresize
self.localdepth = localdepth
self.num_interactions=num_interactions
self.finaldepth=finaldepth
self.batchnorm = batchnorm
self.activation=nn.ReLU()
self.att = Parameter(torch.ones(4),requires_grad=True)
num_gaussians=(1,1,1)
self.mlp_geo = ModuleList()
for i in range(self.localdepth):
if i == 0:
self.mlp_geo.append(Linear(sum(num_gaussians), h_channel))
else:
self.mlp_geo.append(Linear(h_channel, h_channel))
if self.batchnorm == "True":
self.mlp_geo.append(nn.BatchNorm1d(h_channel))
self.mlp_geo.append(self.activation)
self.mlp_geo_backup = ModuleList()
for i in range(self.localdepth):
if i == 0:
self.mlp_geo_backup.append(Linear(4, h_channel))
else:
self.mlp_geo_backup.append(Linear(h_channel, h_channel))
if self.batchnorm == "True":
self.mlp_geo_backup.append(nn.BatchNorm1d(h_channel))
self.mlp_geo_backup.append(self.activation)
self.translinear=Linear(input_featuresize+1, self.h_channel)
self.interactions= ModuleList()
for i in range(self.num_interactions):
block = SPNN(
in_ch=self.input_featuresize,
hidden_channels=self.h_channel,
activation=self.activation,
finaldepth=self.finaldepth,
batchnorm=self.batchnorm,
num_input_geofeature=self.h_channel
)
self.interactions.append(block)
self.reset_parameters()
def reset_parameters(self):
for lin in self.mlp_geo:
if isinstance(lin, Linear):
torch.nn.init.xavier_uniform_(lin.weight)
lin.bias.data.fill_(0)
for i in (self.interactions):
i.reset_parameters()
def single_forward(self, input_feature,coords,edge_index,edge_index_2rd, edx_jk, edx_ij,batch,num_edge_inside,edge_rep):
if edge_rep:
i, j, k = edge_index_2rd
edge_index1,edge_index2= edge_index
edge_index_all=torch.cat([edge_index1,edge_index2],1)
distance_ij=(coords[j] - coords[i]).norm(p=2, dim=1)
distance_jk=(coords[j] - coords[k]).norm(p=2, dim=1)
theta_ijk = get_angle(coords[j] - coords[i], coords[k] - coords[j])
geo_encoding_1st=distance_ij[:,None]
geo_encoding=torch.cat([geo_encoding_1st,distance_jk[:,None],theta_ijk[:,None]],dim=-1)
else:
coords_j = coords[edge_index[0]]
coords_i = coords[edge_index[1]]
geo_encoding=torch.cat([coords_j,coords_i],dim=-1)
if edge_rep:
for lin in self.mlp_geo:
geo_encoding=lin(geo_encoding)
else:
for lin in self.mlp_geo_backup:
geo_encoding=lin(geo_encoding)
geo_encoding=torch.zeros_like(geo_encoding,device=geo_encoding.device,dtype=geo_encoding.dtype)
node_feature= input_feature
node_feature_list=[]
for interaction in self.interactions:
node_feature = interaction(node_feature,geo_encoding,edge_index_2rd,edx_jk,edx_ij,num_edge_inside,self.att)
node_feature_list.append(node_feature)
return node_feature_list
def forward(self, input_feature, coords,edge_index,edge_index_2rd, edx_jk, edx_ij,batch,num_edge_inside,edge_rep):
output=self.single_forward(input_feature,coords,edge_index,edge_index_2rd, edx_jk, edx_ij,batch,num_edge_inside,edge_rep)
return output
class SPNN(torch.nn.Module):
def __init__(
self,
in_ch,
hidden_channels,
activation=torch.nn.ReLU(),
finaldepth=3,
batchnorm="True",
num_input_geofeature=13
):
super(SPNN, self).__init__()
self.activation = activation
self.finaldepth = finaldepth
self.batchnorm = batchnorm
self.num_input_geofeature=num_input_geofeature
self.WMLP_list = ModuleList()
for _ in range(4):
WMLP = ModuleList()
for i in range(self.finaldepth + 1):
if i == 0:
WMLP.append(Linear(hidden_channels*3+num_input_geofeature, hidden_channels))
else:
WMLP.append(Linear(hidden_channels, hidden_channels))
if self.batchnorm == "True":
WMLP.append(nn.BatchNorm1d(hidden_channels))
WMLP.append(self.activation)
self.WMLP_list.append(WMLP)
self.reset_parameters()
def reset_parameters(self):
for mlp in self.WMLP_list:
for lin in mlp:
if isinstance(lin, Linear):
torch.nn.init.xavier_uniform_(lin.weight)
lin.bias.data.fill_(0)
def forward(self, node_feature,geo_encoding,edge_index_2rd,edx_jk,edx_ij,num_edge_inside,att):
i,j,k = edge_index_2rd
if node_feature is None:
concatenated_vector = geo_encoding
else:
node_attr_0st = node_feature[i]
node_attr_1st = node_feature[j]
node_attr_2 = node_feature[k]
concatenated_vector = torch.cat(
[
node_attr_0st,
node_attr_1st,node_attr_2,
geo_encoding,
],
dim=-1,
)
x_i = concatenated_vector
edge1_edge1_mask = (edx_ij < num_edge_inside) & (edx_jk < num_edge_inside)
edge1_edge2_mask = (edx_ij < num_edge_inside) & (edx_jk >= num_edge_inside)
edge2_edge1_mask = (edx_ij >= num_edge_inside) & (edx_jk < num_edge_inside)
edge2_edge2_mask = (edx_ij >= num_edge_inside) & (edx_jk >= num_edge_inside)
masks=[edge1_edge1_mask,edge1_edge2_mask,edge2_edge1_mask,edge2_edge2_mask]
x_output=torch.zeros(x_i.shape[0],self.WMLP_list[0][0].weight.shape[0],device=x_i.device)
for index in range(4):
WMLP=self.WMLP_list[index]
x=x_i[masks[index]]
for lin in WMLP:
x=lin(x)
x = F.leaky_relu(x)*att[index]
x_output[masks[index]]+=x
out_feature = scatter(x_output, i, dim=0, reduce='add')
return out_feature
class HGT(torch.nn.Module):
def __init__(self, hidden_channels, out_channels, num_heads, num_layers):
super().__init__()
self.lin_dict = torch.nn.ModuleDict()
for node_type in ["vertices"]:
self.lin_dict[node_type] = Linear(-1, hidden_channels)
self.convs = torch.nn.ModuleList()
for _ in range(num_layers):
conv = HGTConv(hidden_channels, hidden_channels, (['vertices'],[('vertices', 'inside', 'vertices'), ('vertices', 'apart', 'vertices')]),
num_heads, group='sum')
self.convs.append(conv)
self.lin = Linear(hidden_channels, out_channels)
def forward(self, x_dict, edge_index_dict):
for node_type, x in x_dict.items():
x_dict[node_type]=self.lin_dict[node_type](x).relu_()
for conv in self.convs:
x_dict = conv(x_dict, edge_index_dict)
return self.lin(x_dict['vertices'])
class HAN(torch.nn.Module):
def __init__(self, hidden_channels, out_channels, num_heads, num_layers):
super().__init__()
self.lin_dict = torch.nn.ModuleDict()
for node_type in ["vertices"]:
self.lin_dict[node_type] = Linear(-1, hidden_channels)
self.convs = torch.nn.ModuleList()
for _ in range(num_layers):
conv = HANConv(hidden_channels, hidden_channels, (['vertices'],[('vertices', 'inside', 'vertices'), ('vertices', 'apart', 'vertices')]),
num_heads)
self.convs.append(conv)
self.lin = Linear(hidden_channels, out_channels)
def forward(self, x_dict, edge_index_dict):
for node_type, x in x_dict.items():
x_dict[node_type]=self.lin_dict[node_type](x).relu_()
for conv in self.convs:
x_dict = conv(x_dict, edge_index_dict)
return self.lin(x_dict['vertices'])