Merge branch 'main' into rgao_add_profiler_main

FAIR-Chem · Jul 10, 2024 · ce3254f · ce3254f
2 parents 3afd454 + 06b5d66
commit ce3254f
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Showing 3 changed files with 8 additions and 16 deletions.
diff --git a/configs/odac/s2ef/eqv2_153M.yml b/configs/odac/s2ef/eqv2_153M.yml
@@ -45,8 +45,8 @@ model:
 
   weight_init:              'uniform'    # ['uniform', 'normal']
 
-  norm_scale_nodes: 192.561
-  norm_scale_degree: 21.024127419363214
+  avg_num_nodes:            192.561
+  avg_degree:               21.024127419363214
 
 optim:
   batch_size:                   1
@@ -59,12 +59,8 @@ optim:
   optimizer: AdamW
   optimizer_params:
     weight_decay: 0.3
-  scheduler: LambdaLR
-  scheduler_params:
-    lambda_type: cosine
-    warmup_factor: 0.2
-    warmup_epochs: 0.01
-    lr_min_factor: 0.01
+  scheduler: CosineAnnealingLR
+  T_max: 1600000
 
   max_epochs: 1
   clip_grad_norm: 100

diff --git a/configs/odac/s2ef/eqv2_31M.yml b/configs/odac/s2ef/eqv2_31M.yml
@@ -67,12 +67,8 @@ optim:
   optimizer: AdamW
   optimizer_params:
     weight_decay: 0.3
-  scheduler: LambdaLR
-  scheduler_params:
-    lambda_type: cosine
-    warmup_factor: 0.2
-    warmup_epochs: 0.01
-    lr_min_factor: 0.01
+  scheduler: CosineAnnealingLR
+  T_max: 1600000
 
   max_epochs: 3
   clip_grad_norm: 100

diff --git a/src/fairchem/core/models/pretrained_models.yml b/src/fairchem/core/models/pretrained_models.yml
@@ -60,8 +60,8 @@
 "PaiNN-S2EF-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/PaiNN.pt"
 "GemNet-OC-S2EF-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Gemnet-OC.pt"
 "eSCN-S2EF-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/eSCN.pt"
-"EquiformerV2-S2EF-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20231116/eqv2_31M.pt"
-"EquiformerV2-Large-S2EF-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Equiformer_V2_Large.pt"
+"EquiformerV2-S2EF-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20240709/eqv2_31M.pt"
+"EquiformerV2-Large-S2EF-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20240709/Equiformer_V2_Large.pt"
 "Gemnet-OC-IS2RE-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Gemnet-OC_Direct.pt"
 "eSCN-IS2RE-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/eSCN_Direct.pt"
 "EquiformerV2-IS2RE-ODAC": "https://dl.fbaipublicfiles.com/dac/checkpoints_20231018/Equiformer_V2_Direct.pt"