Download kinetic model data from DVC

data/.gitignore

@@ -1,3 +1,4 @@
 /solvent_vapor_pressures_cosmo.xlsx
 /fey_ligand_database.xlsx
 /UtopiaStd-Regular.ttf
+

data/kinetic_models/.gitignore

@@ -0,0 +1 @@
+/grid_artifacts

data/kinetic_models/download_grid.sh

@@ -0,0 +1,5 @@
+#!/bin/bash
+ARGS=("$@")
+grid artifacts "${ARGS[@]}"
+rm -r data/kinetic_models/grid_artifacts/*/**/dist
+rm -r data/kinetic_models/grid_artifacts/*/**/multitask.egg-info

data/kinetic_models/grid_artifacts.dvc

@@ -0,0 +1,5 @@
+outs:
+- md5: 2967669ca15cc6f2c5466216b749e8f8.dir
+  size: 8887238
+  nfiles: 1444
+  path: grid_artifacts

dvc.lock

@@ -1967,3 +1967,33 @@ stages:
       md5: ebd8ee60c2154c6e444a14bfcf4db250.dir
       size: 319045
       nfiles: 20
+  kinetic_models_stbo_grid@1:
+    cmd: grid run --instance_type t2.2xlarge --dockerfile Dockerfile --cpus 4 --memory
+      8G --ignore_warnings --description "STBO of kinetic models case 1" multitask/run_kinetic_optimization_stbo.sh
+      --case 1 --output_path data/kinetic_models_stbo_case_1 --noise_level "[0.0,
+      1.0, 10.0]" --num_initial_experiments "[0, 5, 10]" --acquisition_function "['qNEI',
+      'EI']"
+  kinetic_models_stbo_grid@4:
+    cmd: grid run --instance_type t2.2xlarge --dockerfile Dockerfile --cpus 4 --memory
+      8G --ignore_warnings --description "STBO of kinetic models case 4" multitask/run_kinetic_optimization_stbo.sh
+      --case 4 --output_path data/kinetic_models_stbo_case_4 --noise_level "[0.0,
+      1.0, 10.0]" --num_initial_experiments "[0, 5, 10]" --acquisition_function "['qNEI',
+      'EI']"
+  kinetic_models_stbo_grid@5:
+    cmd: grid run --instance_type t2.2xlarge --dockerfile Dockerfile --cpus 4 --memory
+      8G --ignore_warnings --description "STBO of kinetic models case 5" multitask/run_kinetic_optimization_stbo.sh
+      --case 5 --output_path data/kinetic_models_stbo_case_5 --noise_level "[0.0,
+      1.0, 10.0]" --num_initial_experiments "[0, 5, 10]" --acquisition_function "['qNEI',
+      'EI']"
+  kinetic_models_stbo_grid@3:
+    cmd: grid run --instance_type t2.2xlarge --dockerfile Dockerfile --cpus 4 --memory
+      8G --ignore_warnings --description "STBO of kinetic models case 3" multitask/run_kinetic_optimization_stbo.sh
+      --case 3 --output_path data/kinetic_models_stbo_case_3 --noise_level "[0.0,
+      1.0, 10.0]" --num_initial_experiments "[0, 5, 10]" --acquisition_function "['qNEI',
+      'EI']"
+  kinetic_models_stbo_grid@2:
+    cmd: grid run --instance_type t2.2xlarge --dockerfile Dockerfile --cpus 4 --memory
+      8G --ignore_warnings --description "STBO of kinetic models case 2" multitask/run_kinetic_optimization_stbo.sh
+      --case 2 --output_path data/kinetic_models_stbo_case_2 --noise_level "[0.0,
+      1.0, 10.0]" --num_initial_experiments "[0, 5, 10]" --acquisition_function "['qNEI',
+      'EI']"

dvc.yaml

@@ -328,14 +328,20 @@ stages:
       desc: STBO of kinetic models
       cmd: >-
         grid run
-        --instance_type t2.2xlarge --dockerfile Dockerfile 
+        --instance_type t2.2xlarge
+        --dockerfile Dockerfile
+        --cpus 4
+        --memory 8G
+        --ignore_warnings
+        --description "STBO of kinetic models case ${item}"
         multitask/run_kinetic_optimization_stbo.sh
         --case ${item}
         --output_path data/kinetic_models_stbo_case_${item}
         --noise_level "[0.0, 1.0, 10.0]"
         --num_initial_experiments "[0, 5, 10]"
         --acquisition_function "['qNEI', 'EI']"
 
+
   kinetic_models_mtbo_grid_one:
     foreach:
       case_1_case_2:
@@ -345,15 +351,21 @@ stages:
       desc: MTBO of kinetic models with one cotraining case
       cmd: >-
         grid run
-        --instance_type t2.2xlarge --dockerfile Dockerfile 
+        --instance_type t2.2xlarge
+        --dockerfile Dockerfile
+        --cpus 4
+        --memory 8G
+        --ignore_warnings
+        --description "MTBO of kinetic models case ${item.case} cotrained with ${item.ct_case_1}"
         multitask/run_kinetic_optimization_mtbo.sh
         --case ${item.case}
         --ct_cases ${item.ct_case_1}
         --output_path data/kinetic_models_mtbo_case_${item.case}
-        --ct_strategy "['STBO', 'LHS', 'SOBO']"
+        --ct_strategy "['STBO', 'LHS']"
         --noise_level "[0.0, 1.0, 10.0]"
         --ct_noise_level "[0.0, 1.0, 10.0]"
         --num_initial_experiments "[0, 5, 10]"
-        --ct_num_initial_experiments "[0, 5, 10]"
+        --ct_num_initial_experiments 10
         --max_ct_experiments "[20, 50]"
-        --acquisition_function "['qNEI', 'EI']"
+        --acquisition_function "['qNEI', 'EI']"
+        --ignore_warnings