Disconnected GNN: Catalyst-Adsorbate separator

configs/exps/alvaro/10k-training.yaml

@@ -0,0 +1,47 @@
+# MODIFY THIS ONE FOR RUNS
+
+job:
+  mem: 32GB
+  cpus: 4
+  gres: gpu:rtx8000:1
+  partition: long
+  time: 15:00:00
+
+default:
+  wandb_name: alvaro-carbonero-math
+  wandb_project: ocp-alvaro
+  test_ri: True
+  mode: train
+  graph_rewiring: remove-tag-0
+  optim:
+  cp_data_to_tmpdir: true
+  wandb-tags: 'best-config-??' # Insert what model you're running if running one by one.
+  frame_averaging: 2D
+  fa_frames: se3-random
+  model:
+    mp_type: updownscale
+    phys_embeds: True
+    tag_hidden_channels: 32
+    pg_hidden_channels: 64
+    energy_head: weighted-av-final-embeds
+    complex_mp: False
+    graph_norm: True
+    hidden_channels: 352
+    num_filters: 448
+    num_gaussians: 99
+    num_interactions: 6
+    second_layer_MLP: True
+    skip_co: concat
+    edge_embed_type: all_rij
+  optim:
+    lr_initial: 0.001
+    scheduler: LinearWarmupCosineAnnealingLR
+    max_epochs: 20
+    eval_every: 0.4
+    batch_size: 256
+    eval_batch_size: 256
+
+runs:
+  - config: schnet-is2re-10k
+
+  - config: gemnet_oc-is2re-10k

configs/exps/alvaro/all-training.yaml

@@ -0,0 +1,47 @@
+# MODIFY THIS ONE FOR RUNS
+
+job:
+  mem: 32GB
+  cpus: 4
+  gres: gpu:rtx8000:1
+  partition: long
+  time: 15:00:00
+
+default:
+  wandb_name: alvaro-carbonero-math
+  wandb_project: ocp-alvaro
+  test_ri: True
+  mode: train
+  graph_rewiring: remove-tag-0
+  optim:
+  cp_data_to_tmpdir: true
+  wandb-tags: 'best-config-??' # Insert what model you're running if running one by one.
+  frame_averaging: 2D
+  fa_frames: se3-random
+  model:
+    mp_type: updownscale
+    phys_embeds: True
+    tag_hidden_channels: 32
+    pg_hidden_channels: 64
+    energy_head: weighted-av-final-embeds
+    complex_mp: False
+    graph_norm: True
+    hidden_channels: 352
+    num_filters: 448
+    num_gaussians: 99
+    num_interactions: 6
+    second_layer_MLP: True
+    skip_co: concat
+    edge_embed_type: all_rij
+  optim:
+    lr_initial: 0.0005
+    scheduler: LinearWarmupCosineAnnealingLR
+    max_epochs: 20
+    eval_every: 0.4
+    batch_size: 256
+    eval_batch_size: 256
+
+runs:
+  - config: afaenet-is2re-all
+    model:
+      afaenet_gat_mode: v1

configs/exps/alvaro/best-configs-all.yaml

@@ -0,0 +1,45 @@
+# DON'T MODIFY THIS
+
+job:
+  mem: 32GB
+  cpus: 4
+  gres: gpu:rtx8000:1
+  partition: long
+  time: 15:00:00
+
+default:
+  wandb_name: alvaro-carbonero-math
+  wandb_project: ocp-alvaro
+  test_ri: True
+  mode: train
+  graph_rewiring: remove-tag-0
+  model:
+    edge_embed_type: all_rij
+  wandb_tags: 'best-config'
+  optim:
+    batch_size: 256
+    eval_batch_size: 256
+  cp_data_to_tmpdir: true
+  config: faenet-is2re-all
+  note: 'best-config-??' # Insert what model you're running if running one by one.
+  frame_averaging: 2D
+  fa_frames: se3-random
+  model:
+   mp_type: updownscale
+   phys_embeds: False
+   tag_hidden_channels: 32
+   pg_hidden_channels: 64
+     energy_head: weighted-av-final-embeds
+     complex_mp: False
+     graph_norm: True
+     hidden_channels: 352
+     num_filters: 448
+     num_gaussians: 99
+     num_interactions: 6
+     second_layer_MLP: True
+     skip_co: concat
+  optim:
+     lr_initial: 0.0019
+     scheduler: LinearWarmupCosineAnnealingLR
+     max_epochs: 20
+     eval_every: 0.4

configs/exps/alvaro/dpp-config.yaml

@@ -0,0 +1,62 @@
+# MODIFY THIS ONE FOR RUNS
+
+job:
+  mem: 32GB
+  cpus: 4
+  gres: gpu:rtx8000:1
+  partition: long
+  time: 15:00:00
+
+default:
+  wandb_name: alvaro-carbonero-math
+  wandb_project: ocp-alvaro
+  test_ri: True
+  mode: train
+  graph_rewiring: remove-tag-0
+  optim:
+    batch_size: 16
+    eval_batch_size: 16
+
+runs:
+  # - config: dpp-is2re-10k
+
+  # - config: dpp-is2re-10k
+    # is_disconnected: True
+
+  # - config: depdpp-is2re-all
+
+  - config: inddpp-is2re-all
+    note: so that cat get old dimensions
+    model:
+      hidden_channels: 256
+      num_spherical: 7
+      num_radial: 6
+      out_emb_channels: 192
+
+  - config: inddpp-is2re-all
+    note: dimensions both smaller
+    model:
+      hidden_channels: 128
+      num_spherical: 4
+      num_radial: 3
+      out_emb_channels: 96
+
+  - config: inddpp-is2re-all
+    note: so that ads get old dimensions
+    model:
+      hidden_channels: 512
+      num_spherical: 14
+      num_radial: 12
+      out_emb_channels: 384
+
+  - config: inddpp-is2re-all
+    note: so that their average is old dimensions
+    model:
+      hidden_channels: 340
+      num_spherical: 9
+      num_radial: 8
+      out_emb_channels: 256
+
+  # - config: adpp-is2re-10k
+    # model:
+      # gat_mode: v1

configs/exps/alvaro/faenet-top-config.yaml

@@ -0,0 +1,81 @@
+job:
+  mem: 32GB
+  cpus: 4
+  gres: gpu:rtx8000:1
+  partition: long
+  time: 15:00:00
+
+default:
+  wandb_name: alvaro-carbonero-math
+  wandb_project: ocp-alvaro
+  wandb_tags: "best-config"
+  test_ri: True
+  mode: train
+  graph_rewiring: remove-tag-0
+  note: "top-run"
+  frame_averaging: 2D
+  fa_method: se3-random
+  cp_data_to_tmpdir: True
+  model:
+    edge_embed_type: all_rij
+    mp_type: updownscale_base
+    phys_embeds: True
+    tag_hidden_channels: 32
+    pg_hidden_channels: 96
+    energy_head: weighted-av-final-embeds
+    complex_mp: True
+    graph_norm: True
+    hidden_channels: 352
+    num_filters: 288
+    num_gaussians: 68
+    num_interactions: 5
+    second_layer_MLP: False
+    skip_co: concat
+    cutoff: 4.0
+  optim:
+    batch_size: 256
+    eval_batch_size: 256
+    lr_initial: 0.002
+    scheduler: LinearWarmupCosineAnnealingLR
+    max_epochs: 9
+    eval_every: 0.4
+
+runs:
+  # - config: faenet-is2re-10k
+
+  # - config: faenet-is2re-10k
+    # is_disconnected: True
+
+  - config: indfaenet-is2re-all
+    note: so that cat get old dimensions
+    model:
+      hidden_channels: 352
+      num_gaussians: 99
+      num_filters: 448
+
+  - config: indfaenet-is2re-all
+    note: dimensions of both smaller
+    model:
+      hidden_channels: 176
+      num_gaussians: 50
+      num_filters: 224
+
+  - config: indfaenet-is2re-all
+    note: so that ads get old dimensions
+    model:
+      hidden_channels: 704 
+      num_gaussians: 200
+      num_filters: 896
+
+  - config: indfaenet-is2re-all
+    note: so that their average is old dimension
+    model:
+      hidden_channels: 468 
+      num_gaussians: 132
+      num_filters: 596
+
+  # - config: indfaenet-is2re-10k
+
+  # - config: afaenet-is2re-all
+    # model:
+      # afaenet_gat_mode: v1

configs/exps/alvaro/faenet-training.yaml

@@ -0,0 +1,46 @@
+# MODIFY THIS ONE FOR RUNS
+
+job:
+  mem: 32GB
+  cpus: 4
+  gres: gpu:rtx8000:1
+  partition: long
+  time: 15:00:00
+
+default:
+  wandb_name: alvaro-carbonero-math
+  wandb_project: ocp-alvaro
+  test_ri: True
+  mode: train
+  graph_rewiring: remove-tag-0
+  cp_data_to_tmpdir: true
+  wandb-tags: 'best-config-??' # Insert what model you're running if running one by one.
+  frame_averaging: 2D
+  fa_frames: se3-random
+  model:
+    mp_type: updownscale
+    phys_embeds: True
+    tag_hidden_channels: 32
+    pg_hidden_channels: 64
+    energy_head: weighted-av-final-embeds
+    complex_mp: False
+    graph_norm: True
+    hidden_channels: 352
+    num_filters: 448
+    num_gaussians: 99
+    num_interactions: 6
+    second_layer_MLP: True
+    skip_co: concat
+    edge_embed_type: all_rij
+  optim:
+    lr_initial: 0.0005
+    scheduler: LinearWarmupCosineAnnealingLR
+    max_epochs: 20
+    eval_every: 0.4
+    batch_size: 256
+    eval_batch_size: 256
+
+runs:
+  - config: afaenet-is2re-all
+    model:
+      afaenet_gat_mode: v1

configs/exps/alvaro/gemnet-config.yaml

@@ -0,0 +1,35 @@
+job:
+  mem: 32GB
+  cpus: 4
+  gres: gpu:rtx8000:1
+  partition: long
+  time: 18:00:00
+
+default:
+  wandb_name: alvaro-carbonero-math
+  wandb_project: ocp-alvaro
+  graph_rewiring: remove-tag-0
+  model:
+   tag_hidden_channels: 32
+   pg_hidden_channels: 32
+   phys_embeds: True
+   otf_graph: False
+   max_num_neighbors: 40
+   hidden_channels: 142
+   graph_rewiring: remove-0-tag
+  optim:
+    batch_size: 32
+    eval_batch_size: 32
+    max_epochs: 30
+
+runs:
+  - config: gemnet_t-is2re-all
+
+  - config: gemnet_t-is2re-all
+    is_disconnected: True
+
+  #- config: depgemnet_t-is2re-all
+
+  #- config: indgemnet_t-is2re-all
+
+  #- config: agemnet_t-is2re-all