dissolve dir models/wrenformer/m3gnet_train_set

convert_m3gnet_trainset_to_wren_input became data/m3gnet-mp-training-data/fetch_process_m3gnet_trainset.py
should have been in data all along
models/wrenformer/{mp->}/test_wrenformer.py

Author: janosh

models/wrenformer/mp/test_wrenformer.py models/wrenformer/test_wrenformer.py

@@ -58,9 +58,12 @@
 
 # %%
 wandb.login()
+
+# ensemble_id = "wrenformer-e_form-ensemble-1"
 filters = {
     "$and": [{"created_at": {"$gt": "2022-11-10", "$lt": "2022-11-11"}}],
     "display_name": "wrenformer-robust-mp-formation_energy_per_atom-epochs=300",
+    # "tags": {"$in": [ensemble_id]},
 }
 runs = wandb.Api().runs("janosh/matbench-discovery", filters=filters)
 

models/wrenformer/train_wrenformer.py

@@ -24,7 +24,7 @@
 # data_path = f"{ROOT}/data/2022-08-25-m3gnet-trainset-mp-2021-struct-energy.json.gz"
 # target_col = "mp_energy_per_atom"
 data_name = "m3gnet-trainset" if "m3gnet" in data_path else "mp"
-run_name = f"wrenformer-robust-{data_name}-{target_col}-{epochs=}"
+run_name = f"train-wrenformer-robust-{data_name}-{target_col}-{epochs=}"
 n_folds = 10
 timestamp = f"{datetime.now():%Y-%m-%d@%H-%M-%S}"
 today = timestamp.split("@")[0]