minor finetune yaml update

Author: kabylda

so3lr/config/finetune.yaml

@@ -30,7 +30,7 @@ optimizer:
   gradient_clipping_args: null
   num_of_nans_to_ignore: 0  # Number of repeated update/gradient steps that ignore NaNs before raising on error.
 training:
-  allow_restart: false  # Re-starting from checkpoint is allowed. This will overwrite existing checkpoints so only use if this is desired.
+  allow_restart: true  # Re-starting from checkpoint is allowed. This will overwrite existing checkpoints so only use if this is desired.
   num_epochs: 100  # Number of epochs.
   num_train: null  # Number of training points to draw from data.filepath.
   num_valid: null  # Number of validation points to draw from data.filepath.
@@ -40,7 +40,7 @@ training:
   # If batch_max_num_nodes and batch_max_num_edges is set to null, they will be determined from the max_num_of_graphs.
   # If they are set to values, each batch will contain as many molecular structures/graphs such none of the three values
   # batch_max_num_nodes, batch_max_num_edges and batch_max_num_of_graphs is exceeded.
-  batch_max_num_graphs: 6  # Maximal number of graphs per batch.
+  batch_max_num_graphs: 8  # Maximal number of graphs per batch.
   # Since there is one padding graph involved for an effective batch size of 5 corresponds to 6 max_num_graphs.
   batch_n_proc: 1  # Number of processors used for queuing training batches, used only for TFDS dataloader
   eval_every_num_steps: 10000  # Number of gradient steps after which the metrics on the validation set are calculated.