Merge pull request #375 from datamol-io/hyperparameter_change

Hyperparameter change fr toymix baseline configs

expts/neurips2023_configs/baseline/config_small_gcn_baseline.yaml

@@ -15,11 +15,11 @@ accelerator:
           max_num_edges_per_graph: 80
         ipu_dataloader_inference_opts:
           mode: async
-          max_num_nodes_per_graph: 44 # valid max nodes: 51, max_edges: 118
-          max_num_edges_per_graph: 80
+          max_num_nodes_per_graph: 100 # valid max nodes: 51, max_edges: 118
+          max_num_edges_per_graph: 200
         # Data handling-related
         batch_size_training: 5
-        batch_size_inference: 5
+        batch_size_inference: 2
     predictor:
       optim_kwargs:
         loss_scaling: 1024
@@ -259,7 +259,7 @@ predictor:
     zinc: mae_ipu
   random_seed: *seed
   optim_kwargs:
-    lr: 1.e-3 # warmup can be scheduled using torch_scheduler_kwargs
+    lr: 1.e-4 # warmup can be scheduled using torch_scheduler_kwargs
     # weight_decay: 1.e-7
   torch_scheduler_kwargs:
     module_type: WarmUpLinearLR

expts/run_validation_test.py

@@ -20,9 +20,9 @@
     load_trainer,
     save_params_to_wandb,
     load_accelerator,
+    load_yaml_config,
 )
 from graphium.utils.safe_run import SafeRun
-from graphium.utils.command_line_utils import update_config, get_anchors_and_aliases
 
 
 # WandB
@@ -113,13 +113,9 @@ def main(cfg: DictConfig, run_name: str = "main", add_date_time: bool = True) ->
     parser = argparse.ArgumentParser()
     parser.add_argument("--config", help="Path to the config file", default=None)
 
-    args, unknown = parser.parse_known_args()
-    # Optionally parse the config with the command line
+    args, unknown_args = parser.parse_known_args()
     if args.config is not None:
         CONFIG_FILE = args.config
+    cfg = load_yaml_config(CONFIG_FILE, MAIN_DIR, unknown_args)
 
-    with open(os.path.join(MAIN_DIR, CONFIG_FILE), "r") as f:
-        cfg = yaml.safe_load(f)
-        refs = get_anchors_and_aliases(CONFIG_FILE)
-        cfg = update_config(cfg, unknown, refs)
     main(cfg)

requirements_ipu.txt

@@ -55,4 +55,4 @@ fastparquet
 torch-scatter==2.1.0
 torch-sparse==0.6.15
 torchvision==0.14.1+cpu
-lightning-graphcore @ git+https://github.com/Lightning-AI/lightning-Graphcore
+lightning-graphcore @ git+https://github.com/Lightning-AI/lightning-Graphcore