update is2re configs/cps (FAIR-Chem#203)

* update is2re configs/cps * update is2re links
elliottower · Feb 26, 2021 · feadc12 · feadc12
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diff --git a/MODELS.md b/MODELS.md
@@ -47,18 +47,18 @@ This page summarizes all the pretrained models released as part of the [Open Cat
 
 |model	|split	|downloadable link	|val ID energy MAE	|
 |---	|---	|---	|---	|
-|CGCNN	|10k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/cgcnn_10k.pt	|1.0479	|
-|CGCNN	|100k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/cgcnn_100k.pt	|0.7066	|
-|CGCNN	|All	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/cgcnn_all.pt	|0.6048	|
+|CGCNN	|10k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/cgcnn_10k.pt	|0.9881	|
+|CGCNN	|100k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/cgcnn_100k.pt	|0.6820	|
+|CGCNN	|All	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/cgcnn_all.pt	|0.6199	|
 |DimeNet	|10k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/dimenet_10k.pt	|1.0117	|
 |DimeNet	|100k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/dimenet_100k.pt	|0.6658	|
 |DimeNet	|All	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/dimenet_all.pt	|0.5999	|
-|SchNet	|10k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/schnet_10k.pt	|1.0858	|
-|SchNet	|100k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/schnet_100k.pt	|0.7266	|
-|SchNet	|All	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2020_11/is2re/schnet_all.pt	|0.6691	|
-|DimeNet++	|10k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/dimenetpp_10k.pt	|0.8793	|
-|DimeNet++	|100k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/dimenetpp_100k.pt	|0.6364	|
-|DimeNet++	|All	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/dimenetpp_all.pt	|0.5588	|
+|SchNet	|10k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/schnet_10k.pt	|1.0590	|
+|SchNet	|100k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/schnet_100k.pt	|0.7137	|
+|SchNet	|All	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/schnet_all.pt	|0.6458	|
+|DimeNet++	|10k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/dimenetpp_10k.pt	|0.8837	|
+|DimeNet++	|100k	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/dimenetpp_100k.pt	|0.6388	|
+|DimeNet++	|All	|https://dl.fbaipublicfiles.com/opencatalystproject/models/2021_02/is2re/dimenetpp_all.pt	|0.5639	|
 
 The Open Catalyst 2020 (OC20) dataset is licensed under a [Creative Commons Attribution 4.0 License](https://creativecommons.org/licenses/by/4.0/legalcode).
 

diff --git a/configs/is2re/100k/cgcnn/cgcnn.yml b/configs/is2re/100k/cgcnn/cgcnn.yml
@@ -13,9 +13,9 @@ model:
   use_pbc: True
 
 optim:
-  batch_size: 32
-  eval_batch_size: 16
-  num_workers: 32
+  batch_size: 16
+  eval_batch_size: 32
+  num_workers: 8
   lr_initial: 0.01
   lr_gamma: 0.1
   lr_milestones: # epochs at which lr_initial <- lr_initial * lr_gamma

diff --git a/configs/is2re/100k/schnet/schnet.yml b/configs/is2re/100k/schnet/schnet.yml
@@ -13,14 +13,14 @@ model:
 
 optim:
   batch_size: 32
-  eval_batch_size: 16
-  num_workers: 32
-  lr_initial: 0.001
+  eval_batch_size: 64
+  num_workers: 8
+  lr_initial: 0.0005
   lr_gamma: 0.1
   lr_milestones: # epochs at which lr_initial <- lr_initial * lr_gamma
+    - 5
     - 10
     - 15
-    - 20
   warmup_epochs: 3
   warmup_factor: 0.2
   max_epochs: 30
diff --git a/configs/is2re/10k/cgcnn/cgcnn.yml b/configs/is2re/10k/cgcnn/cgcnn.yml
@@ -14,8 +14,8 @@ model:
 
 optim:
   batch_size: 64
-  eval_batch_size: 32
-  num_workers: 32
+  eval_batch_size: 64
+  num_workers: 8
   lr_initial: 0.01
   lr_gamma: 0.1
   lr_milestones: # epochs at which lr_initial <- lr_initial * lr_gamma

diff --git a/configs/is2re/10k/schnet/schnet.yml b/configs/is2re/10k/schnet/schnet.yml
@@ -13,8 +13,8 @@ model:
 
 optim:
   batch_size: 64
-  eval_batch_size: 32
-  num_workers: 32
+  eval_batch_size: 64
+  num_workers: 8
   lr_initial: 0.005
   lr_gamma: 0.1
   lr_milestones: # epochs at which lr_initial <- lr_initial * lr_gamma