Update yaml

config_jsons/full_run_canonical_angles_only_zero_centered_more_timesteps.json

@@ -0,0 +1,31 @@
+{
+    "angles_definitions": "canonical_angles_only",
+    "shift_angles_zero_twopi": false,
+    "zero_center": true,
+    "noise_prior": "gaussian",
+    "timesteps": 500,
+    "variance_schedule": "linear",
+    "variance_scale": 1.0,
+    "time_encoding": "gaussian_fourier",
+    "implementation": "huggingface_encoder",
+    "position_embedding_type": "absolute",
+    "num_hidden_layers": 12,
+    "hidden_size": 384,
+    "intermediate_size": 768,
+    "num_heads": 12,
+    "dropout_p": 0.1,
+    "decoder": "mlp",
+    "gradient_clip": 1.0,
+    "lr": 5e-5,
+    "loss": "smooth_l1",
+    "l2_norm": 0.0,
+    "l1_norm": 0.0,
+    "circle_reg": 0.0,
+    "lr_scheduler": "LinearWarmup",
+    "min_epochs": 10000,
+    "max_epochs": 10000,
+    "early_stop_patience": 0,
+    "use_swa": false,
+    "batch_size": 64,
+    "multithread": true
+}

scripts/amlt.yaml

@@ -1,4 +1,4 @@
-description: CATH canonical angles with zero centering
+description: CATH canonical angles with zero centering and increased timesteps
 
 target:
   service: sing  # Target service platform
@@ -31,10 +31,10 @@ code:
   local_dir: $CONFIG_DIR/..  # elative to config file directory
 
 jobs:
-- name: cath_canonical_angles_linear_warmup_zero_centered  # Unique name for each job
+- name: cath_canonical_angles_linear_warmup_zero_centered_500_steps  # Unique name for each job
   sku: 16G4-V100 # 16G4-P100 = 16GB memory (these may be more free), 4 GPU P100 (16GB VRAM); G1 = any 1 GPU, 8C1 = 8 GB ram, 1 core; 80G1-A100 = A100 GPU, run amlt target list singularity -v
   priority: high
   sla_tier: premium
   command:
   - tar -xzf data/cath/cath-dataset-nonredundant-S40.pdb.tgz -C data/cath
-  - python bin/train.py config_jsons/full_run_canonical_angles_only_zero_centered.json -o $$AMLT_OUTPUT_DIR/results
+  - python bin/train.py config_jsons/full_run_canonical_angles_only_zero_centered_more_timesteps.json -o $$AMLT_OUTPUT_DIR/results