best val_rmse 0.0576

config.json

@@ -1,5 +1,5 @@
 {
-  "best_val_loss": 0.00043029882363043725,
+  "best_val_loss": 0.05762317031621933,
   "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": false,
+  "debug_test": true,
   "dosing": {
     "logdose_mean_range": [
       -2.0,
@@ -27,14 +27,10 @@
       "oral",
       "oral"
     ],
-    "route_weights": [
-      0.8,
-      0.2
-    ],
     "same_route": true,
     "time": 0.0
   },
-  "experiment_dir": "/home/cesarali/Pharma/generative_pk/results/comet/node_pk_compartments/2e493744d3a247dbae13fbfd4cf9b425",
+  "experiment_dir": "/home/cesarali/Pharma/generative_pk/results/comet/node_pk_compartments/2dcc8509381947c880d76a7bec7e1510",
   "experiment_indentifier": null,
   "experiment_name": "node_pk_compartments",
   "hf_model_card_path": [
@@ -46,11 +42,11 @@
   "meta_study": {
     "V_tmag_range": [
       0.001,
-      0.001
+      0.01
     ],
     "V_tscl_range": [
-      1,
-      5
+      1.0,
+      5.0
     ],
     "drug_id_options": [
       "Drug_A",
@@ -59,78 +55,78 @@
     ],
     "k_1p_tmag_range": [
       0.01,
-      0.02
+      0.1
     ],
     "k_1p_tscl_range": [
-      1,
-      5
+      1.0,
+      5.0
     ],
     "k_a_tmag_range": [
       0.01,
-      0.02
+      0.1
     ],
     "k_a_tscl_range": [
-      1,
-      5
+      1.0,
+      5.0
     ],
     "k_e_tmag_range": [
       0.01,
-      0.02
+      0.1
     ],
     "k_e_tscl_range": [
-      1,
-      5
+      1.0,
+      5.0
     ],
     "k_p1_tmag_range": [
       0.01,
-      0.02
+      0.1
     ],
     "k_p1_tscl_range": [
-      1,
-      5
+      1.0,
+      5.0
     ],
     "log_V_mean_range": [
-      2,
-      8
+      -1.5,
+      1.5
     ],
     "log_V_std_range": [
-      0.2,
-      0.6
+      0.1,
+      0.5
     ],
     "log_k_1p_mean_range": [
-      -4,
-      0
+      -1.5,
+      1.5
     ],
     "log_k_1p_std_range": [
-      0.2,
-      0.6
+      0.1,
+      0.5
     ],
     "log_k_a_mean_range": [
-      -1,
-      2
+      -1.5,
+      1.5
     ],
     "log_k_a_std_range": [
-      0.2,
-      0.6
+      0.1,
+      0.5
     ],
     "log_k_e_mean_range": [
-      -5,
-      0
+      -1.5,
+      1.5
     ],
     "log_k_e_std_range": [
-      0.2,
-      0.6
+      0.1,
+      0.5
     ],
     "log_k_p1_mean_range": [
-      -4,
-      -1
+      -1.5,
+      1.5
     ],
     "log_k_p1_std_range": [
-      0.2,
-      0.6
+      0.1,
+      0.5
     ],
     "num_individuals_range": [
-      5,
+      9,
       10
     ],
     "num_peripherals_range": [
@@ -138,8 +134,8 @@
       3
     ],
     "rel_ruv_range": [
-      0.001,
-      0.01
+      0.02,
+      0.1
     ],
     "solver_method": "rk4",
     "time_num_steps": 100,
@@ -183,23 +179,23 @@
   "name_str": "NeuralProcessPK",
   "network": {
     "activation": "ReLU",
-    "aggregator_num_heads": 4,
+    "aggregator_num_heads": 8,
     "aggregator_type": "attention",
     "combine_latent_mode": "mlp",
     "cov_proj_dim": 16,
     "decoder_attention_layers": 2,
-    "decoder_hidden_dim": 128,
+    "decoder_hidden_dim": 512,
     "decoder_name": "TransformerDecoder",
     "decoder_num_layers": 4,
-    "decoder_rnn_hidden_dim": 128,
+    "decoder_rnn_hidden_dim": 256,
     "drift_activation": "Tanh",
     "drift_num_layers": 2,
     "dropout": 0.1,
-    "encoder_rnn_hidden_dim": 156,
+    "encoder_rnn_hidden_dim": 256,
     "exclusive_node_step": false,
     "individual_encoder_name": "RNNContextEncoder",
-    "individual_encoder_number_of_heads": 2,
-    "init_hidden_num_layers": 2,
+    "individual_encoder_number_of_heads": 4,
+    "init_hidden_num_layers": 4,
     "input_encoding_hidden_dim": 128,
     "loss_name": "nll",
     "node_step": true,
@@ -207,18 +203,18 @@
     "output_head_num_layers": 3,
     "prediction_latent_deterministic": false,
     "prediction_only": false,
-    "rnn_decoder_number_of_layers": 2,
-    "rnn_individual_encoder_number_of_layers": 2,
+    "rnn_decoder_number_of_layers": 4,
+    "rnn_individual_encoder_number_of_layers": 4,
     "study_latent_deterministic": false,
-    "time_obs_encoder_hidden_dim": 128,
-    "time_obs_encoder_output_dim": 128,
+    "time_obs_encoder_hidden_dim": 256,
+    "time_obs_encoder_output_dim": 256,
     "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": 200
+    "zi_latent_dim": 256
   },
   "run_index": 0,
   "tags": [

pytorch_model.bin

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