update scripts

Author: ekarais

scripts/experiments/experiment_1/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_1
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_1
 LIFTERS=(atom:0 bond:1 supercell:2)
 DIM=2
 VISIBLE_DIMS=(0 1)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_10/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_10
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_10
 LIFTERS=(atom:0 supercell:1)
 DIM=1
 VISIBLE_DIMS=(0)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_11/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_11
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_11
 LIFTERS=(atom:0 supercell:1)
 DIM=1
 VISIBLE_DIMS=(0)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_12/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_12
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_12
 LIFTERS=(atom:0 bond:1 ring:1)
 DIM=2
 VISIBLE_DIMS=(0 1)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_2/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_2
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_2
 LIFTERS=(atom:0 bond:1 functional_group:2 supercell:3)
 DIM=3
 VISIBLE_DIMS=(0 1 2)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_3/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_3
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_3
 LIFTERS=(atom:0 bond:1 ring:2 functional_group:2 supercell:3)
 DIM=3
 VISIBLE_DIMS=(0 1 2)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_4/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_4
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_4
 LIFTERS=(atom:0 bond:1 supercell:2)
 DIM=2
 VISIBLE_DIMS=(0 1)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_5/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_5
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_5
 LIFTERS=(atom:0 bond:1 functional_group:2 supercell:3)
 DIM=3
 VISIBLE_DIMS=(0 1 2)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_6/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_6
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_6
 LIFTERS=(atom:0 bond:1 supercell:2)
 DIM=2
 VISIBLE_DIMS=(0 1)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration

scripts/experiments/experiment_7/train_etnn.sh

@@ -3,6 +3,7 @@
 # Training script for experiment_7
 
 # DEFINE EXP ARGUMENTS
+EXP_NAME=experiment_7
 LIFTERS=(atom:0 bond:1 ring:2 functional_group:2 supercell:3)
 DIM=3
 VISIBLE_DIMS=(0 1 2)
@@ -76,6 +77,7 @@ do
                            --splits "$SPLITS" \
                            --normalize_invariants \
                            --clip_gradient \
+                           --run_name "${EXP_NAME} ${TARGET_NAME}" \
                            --checkpoint_dir "$CHECKPOINT_DIR" &
 
     # Wait for 30 minutes before moving to the next iteration