best val_rmse 0.0004

config.json

@@ -1,5 +1,5 @@
 {
-  "best_val_loss": 0.05306769162416458,
+  "best_val_loss": 0.0003642863593995571,
   "comet_ai_key": null,
   "context_observations": {
     "add_rem": true,
@@ -12,7 +12,7 @@
     "obs_type": "observations_pk_peak_halflife",
     "past_time_ratio": 0.1
   },
-  "debug_test": true,
+  "debug_test": false,
   "dosing": {
     "logdose_mean_range": [
       -2.0,
@@ -25,12 +25,16 @@
     "num_individuals": 10,
     "route_options": [
       "oral",
-      "oral"
+      "iv"
+    ],
+    "route_weights": [
+      0.8,
+      0.2
     ],
     "same_route": true,
     "time": 0.0
   },
-  "experiment_dir": "/home/cesarali/Pharma/generative_pk/results/comet/node_pk_compartments/abac65d2424f420a9bb44149be45da45",
+  "experiment_dir": "/home/cesarali/Pharma/generative_pk/results/comet/node_pk_compartments/24c632513e5d4a80b02a6501f2d73fd0",
   "experiment_indentifier": null,
   "experiment_name": "node_pk_compartments",
   "hf_model_card_path": [
@@ -42,11 +46,11 @@
   "meta_study": {
     "V_tmag_range": [
       0.001,
-      0.01
+      0.001
     ],
     "V_tscl_range": [
-      1.0,
-      5.0
+      1,
+      5
     ],
     "drug_id_options": [
       "Drug_A",
@@ -55,75 +59,75 @@
     ],
     "k_1p_tmag_range": [
       0.01,
-      0.1
+      0.02
     ],
     "k_1p_tscl_range": [
-      1.0,
-      5.0
+      1,
+      5
     ],
     "k_a_tmag_range": [
       0.01,
-      0.1
+      0.02
     ],
     "k_a_tscl_range": [
-      1.0,
-      5.0
+      1,
+      5
     ],
     "k_e_tmag_range": [
       0.01,
-      0.1
+      0.02
     ],
     "k_e_tscl_range": [
-      1.0,
-      5.0
+      1,
+      5
     ],
     "k_p1_tmag_range": [
       0.01,
-      0.1
+      0.02
     ],
     "k_p1_tscl_range": [
-      1.0,
-      5.0
+      1,
+      5
     ],
     "log_V_mean_range": [
-      -1.5,
-      1.5
+      2,
+      8
     ],
     "log_V_std_range": [
-      0.1,
-      0.5
+      0.2,
+      0.6
     ],
     "log_k_1p_mean_range": [
-      -1.5,
-      1.5
+      -4,
+      0
     ],
     "log_k_1p_std_range": [
-      0.1,
-      0.5
+      0.2,
+      0.6
     ],
     "log_k_a_mean_range": [
-      -1.5,
-      1.5
+      -1,
+      2
     ],
     "log_k_a_std_range": [
-      0.1,
-      0.5
+      0.2,
+      0.6
     ],
     "log_k_e_mean_range": [
-      -1.5,
-      1.5
+      -5,
+      0
     ],
     "log_k_e_std_range": [
-      0.1,
-      0.5
+      0.2,
+      0.6
     ],
     "log_k_p1_mean_range": [
-      -1.5,
-      1.5
+      -4,
+      -1
     ],
     "log_k_p1_std_range": [
-      0.1,
-      0.5
+      0.2,
+      0.6
     ],
     "num_individuals_range": [
       5,
@@ -134,8 +138,8 @@
       3
     ],
     "rel_ruv_range": [
-      0.02,
-      0.1
+      0.001,
+      0.01
     ],
     "solver_method": "rk4",
     "time_num_steps": 100,
@@ -179,23 +183,23 @@
   "name_str": "NeuralProcessPK",
   "network": {
     "activation": "ReLU",
-    "aggregator_num_heads": 8,
+    "aggregator_num_heads": 4,
     "aggregator_type": "attention",
     "combine_latent_mode": "mlp",
     "cov_proj_dim": 16,
     "decoder_attention_layers": 2,
-    "decoder_hidden_dim": 512,
+    "decoder_hidden_dim": 128,
     "decoder_name": "TransformerDecoder",
     "decoder_num_layers": 4,
-    "decoder_rnn_hidden_dim": 256,
+    "decoder_rnn_hidden_dim": 128,
     "drift_activation": "Tanh",
     "drift_num_layers": 2,
     "dropout": 0.1,
-    "encoder_rnn_hidden_dim": 256,
+    "encoder_rnn_hidden_dim": 156,
     "exclusive_node_step": false,
     "individual_encoder_name": "RNNContextEncoder",
-    "individual_encoder_number_of_heads": 4,
-    "init_hidden_num_layers": 4,
+    "individual_encoder_number_of_heads": 2,
+    "init_hidden_num_layers": 2,
     "input_encoding_hidden_dim": 128,
     "loss_name": "nll",
     "node_step": true,
@@ -203,18 +207,18 @@
     "output_head_num_layers": 3,
     "prediction_latent_deterministic": false,
     "prediction_only": false,
-    "rnn_decoder_number_of_layers": 4,
-    "rnn_individual_encoder_number_of_layers": 4,
+    "rnn_decoder_number_of_layers": 2,
+    "rnn_individual_encoder_number_of_layers": 2,
     "study_latent_deterministic": false,
-    "time_obs_encoder_hidden_dim": 256,
-    "time_obs_encoder_output_dim": 256,
+    "time_obs_encoder_hidden_dim": 128,
+    "time_obs_encoder_output_dim": 128,
     "use_attention": true,
     "use_invariance_loss": true,
     "use_kl_i": true,
     "use_kl_i_np": true,
     "use_kl_init": true,
     "use_kl_s": true,
-    "zi_latent_dim": 256
+    "zi_latent_dim": 200
   },
   "run_index": 0,
   "tags": [

pytorch_model.bin

@@ -1,3 +1,3 @@
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