Update NN in training benchmark (#453)

ANI1x NNs are updated to be consistent with what we used in the paper

tools/training-benchmark.py

@@ -8,18 +8,45 @@ from torchani.units import hartree2kcalmol
 
 synchronize = False
 
-
-def atomic():
-    model = torch.nn.Sequential(
-        torch.nn.Linear(384, 128),
-        torch.nn.CELU(0.1),
-        torch.nn.Linear(128, 128),
-        torch.nn.CELU(0.1),
-        torch.nn.Linear(128, 64),
-        torch.nn.CELU(0.1),
-        torch.nn.Linear(64, 1)
-    )
-    return model
+H_network = torch.nn.Sequential(
+    torch.nn.Linear(384, 160),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(160, 128),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(128, 96),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(96, 1)
+)
+
+C_network = torch.nn.Sequential(
+    torch.nn.Linear(384, 144),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(144, 112),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(112, 96),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(96, 1)
+)
+
+N_network = torch.nn.Sequential(
+    torch.nn.Linear(384, 128),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(128, 112),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(112, 96),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(96, 1)
+)
+
+O_network = torch.nn.Sequential(
+    torch.nn.Linear(384, 128),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(128, 112),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(112, 96),
+    torch.nn.CELU(0.1),
+    torch.nn.Linear(96, 1)
+)
 
 
 def time_func(key, func):
@@ -71,7 +98,7 @@ if __name__ == "__main__":
     num_species = 4
     aev_computer = torchani.AEVComputer(Rcr, Rca, EtaR, ShfR, EtaA, Zeta, ShfA, ShfZ, num_species)
 
-    nn = torchani.ANIModel([atomic() for _ in range(4)])
+    nn = torchani.ANIModel([H_network, C_network, N_network, O_network])
     model = torch.nn.Sequential(aev_computer, nn).to(parser.device)
     optimizer = torch.optim.Adam(model.parameters(), lr=0.000001)
     mse = torch.nn.MSELoss(reduction='none')