Noisy nodes lmdbmodif

configs/exps/is2re/top-configs.yaml

@@ -18,7 +18,7 @@ default:
   cp_data_to_tmpdir: True
 
 runs:
-  - config: faenet-is2re-all # 2700544
+  - config: faenet-is2re-all # true best run
     note: "top-runs"
     frame_averaging: 2D
     fa_method: se3-random

configs/exps/is2re_aux/is2re_aux_3.yaml

@@ -0,0 +1,247 @@
+job:
+  mem: 80GB
+  cpus: 4
+  gres: gpu:1
+  partition: long
+  # time: 15:00:00
+
+default:
+  mode: train
+  optim:
+    batch_size: 256
+    eval_batch_size: 256
+    optimizer: AdamW
+  cp_data_to_tmpdir: True
+  normalizer: null
+  model:
+    otf_graph: False
+    max_num_neighbors: 40
+    noisy_nodes: True
+
+  trainer: single
+  logger: wandb
+
+  task:
+    dataset: lmdb_noisy #single_point_lmdb
+    description: "Relaxed state energy prediction from initial structure."
+    type: regression
+    metric: mae
+    labels:
+      - relaxed energy
+
+runs:
+  - config: faenet-is2re_aux-all
+    note: "Cosine-very-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0001
+      scheduler: LinearWarmupCosineAnnealingLR
+      max_epochs: 50
+
+  - config: faenet-is2re_aux-all
+    note: "Cosine-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0005
+      scheduler: LinearWarmupCosineAnnealingLR
+      max_epochs: 50
+
+  - config: faenet-is2re_aux-all
+    note: "Cosine-med-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.001
+      scheduler: LinearWarmupCosineAnnealingLR
+      max_epochs: 50
+
+  - config: faenet-is2re_aux-all
+    note: "Cosine-usual-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.002
+      scheduler: LinearWarmupCosineAnnealingLR
+      max_epochs: 50
+
+# default LR scheduler
+  - config: faenet-is2re_aux-all
+    note: "cst-very-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0001
+      max_epochs: 50
+      energy_coefficient: 0.0
+      scheduler: None
+
+  - config: faenet-is2re_aux-all
+    note: "cst-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0005
+      max_epochs: 50
+      energy_coefficient: 0.0
+      scheduler: None
+
+  - config: faenet-is2re_aux-all
+    note: "cst-med-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.001
+      max_epochs: 50
+      energy_coefficient: 0.0
+      scheduler: None
+
+  - config: faenet-is2re_aux-all
+    note: "cst-usual-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.002
+      max_epochs: 50
+      energy_coefficient: 0.0
+      scheduler: None
+
+# Null LR
+  - config: faenet-is2re_aux-all
+    note: "null-very-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0001
+      scheduler: Null
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-all
+    note: "null-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0005
+      scheduler: Null
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-all
+    note: "null-med-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.001
+      scheduler: Null
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-all
+    note: "null-usual-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.002
+      scheduler: Null
+      max_epochs: 50
+      energy_coefficient: 0.0
+# ----------------------------10k-----------------------
+  - config: faenet-is2re_aux-10k
+    note: "Cosine-very-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0001
+      scheduler: LinearWarmupCosineAnnealingLR
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-10k
+    note: "Cosine-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0005
+      scheduler: LinearWarmupCosineAnnealingLR
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-10k
+    note: "Cosine-med-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.001
+      scheduler: LinearWarmupCosineAnnealingLR
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-10k
+    note: "Cosine-usual-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.002
+      scheduler: LinearWarmupCosineAnnealingLR
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+# default LR scheduler
+  - config: faenet-is2re_aux-10k
+    note: "cst-very-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0001
+      max_epochs: 50
+      energy_coefficient: 0.0
+      scheduler: None
+
+  - config: faenet-is2re_aux-10k
+    note: "cst-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0005
+      max_epochs: 50
+      energy_coefficient: 0.0
+      scheduler: None
+
+  - config: faenet-is2re_aux-10k
+    note: "cst-med-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.001
+      max_epochs: 50
+      energy_coefficient: 0.0
+      scheduler: None
+
+  - config: faenet-is2re_aux-10k
+    note: "cst-usual-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.002
+      max_epochs: 50
+      energy_coefficient: 0.0
+      scheduler: None
+
+# Null LR
+  - config: faenet-is2re_aux-10k
+    note: "null-very-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0001
+      scheduler: Null
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-10k
+    note: "null-low-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.0005
+      scheduler: Null
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-10k
+    note: "null-med-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.001
+      scheduler: Null
+      max_epochs: 50
+      energy_coefficient: 0.0
+
+  - config: faenet-is2re_aux-10k
+    note: "null-usual-lr"
+    optim:
+      auxiliary_decay: False
+      lr_initial: 0.002
+      scheduler: Null
+      max_epochs: 50
+      energy_coefficient: 0.0