Updated training results

training/results/QM9Dataset/DimeNetPP/DimeNetPP_QM9Dataset_score_H.yaml

@@ -2,78 +2,138 @@ OS: posix_linux
 backend: tensorflow
 cuda_available: 'True'
 data_unit: '[''eV'']'
-date_time: '2024-03-25 04:26:18'
+date_time: '2024-04-06 03:35:47'
 device_id: '[LogicalDevice(name=''/device:CPU:0'', device_type=''CPU''), LogicalDevice(name=''/device:GPU:0'',
   device_type=''GPU'')]'
 device_memory: '[]'
 device_name: '[{}, {''compute_capability'': (7, 0), ''device_name'': ''Tesla V100-SXM2-32GB''}]'
 epochs:
 - 600
 - 600
+- 600
+- 600
+- 600
 execute_folds:
-- 3
+- 0
 kgcnn_version: 4.0.1
 loss:
+- 0.0028725878801196814
+- 0.0026110385078936815
+- 0.0027430588379502296
 - 0.0030547985807061195
 - 0.0031594946049153805
 max_loss:
+- 0.183021679520607
+- 0.18046464025974274
+- 0.18171830475330353
 - 0.18200941383838654
 - 0.18039806187152863
 max_scaled_mean_absolute_error:
+- 0.19949166476726532
+- 0.19701921939849854
+- 0.19832226634025574
 - 0.19871577620506287
 - 0.1971033662557602
 max_scaled_root_mean_squared_error:
+- 0.3373342752456665
+- 0.3346664607524872
+- 0.3374268114566803
 - 0.3368868827819824
 - 0.3338407874107361
 max_val_loss:
+- 0.028285875916481018
+- 0.026908351108431816
+- 0.03353552892804146
 - 0.026954108849167824
 - 0.031196754425764084
 max_val_scaled_mean_absolute_error:
+- 0.030688278377056122
+- 0.029262633994221687
+- 0.03644924983382225
 - 0.029313750565052032
 - 0.03397288918495178
 max_val_scaled_root_mean_squared_error:
+- 0.05506062135100365
+- 0.05016918107867241
+- 0.062191907316446304
 - 0.05636412277817726
 - 0.059521134942770004
 min_loss:
+- 0.002750977175310254
+- 0.0026110385078936815
+- 0.0027430588379502296
 - 0.0026739316526800394
 - 0.0028502270579338074
 min_scaled_mean_absolute_error:
+- 0.0029984619468450546
+- 0.0028504282236099243
+- 0.002993666799739003
 - 0.0029193637892603874
 - 0.0031141082290560007
 min_scaled_root_mean_squared_error:
+- 0.004070690367370844
+- 0.0038469485007226467
+- 0.004056457430124283
 - 0.004010347183793783
 - 0.004236821085214615
 min_val_loss:
+- 0.008693299256265163
+- 0.008540540002286434
+- 0.00872416514903307
 - 0.008577571250498295
 - 0.008637722581624985
 min_val_scaled_mean_absolute_error:
+- 0.009394599124789238
+- 0.009247254580259323
+- 0.00943470187485218
 - 0.009276311844587326
 - 0.009365281090140343
 min_val_scaled_root_mean_squared_error:
+- 0.03038923628628254
+- 0.02790170907974243
+- 0.030592383816838264
 - 0.03182884305715561
 - 0.032217614352703094
 model_class: make_model
 model_name: DimeNetPP
 model_version: '2023-12-04'
 multi_target_indices:
 - 12
-number_histories: 2
+number_histories: 5
 scaled_mean_absolute_error:
+- 0.003131032455712557
+- 0.0028504282236099243
+- 0.002993666799739003
 - 0.003335044253617525
 - 0.0034518814645707607
 scaled_root_mean_squared_error:
+- 0.0042451610788702965
+- 0.0038469485007226467
+- 0.004056457430124283
 - 0.00451664999127388
 - 0.004660776816308498
 seed: 42
 time_list:
+- 1 day, 8:10:40.988993
+- 1 day, 10:07:29.205856
+- 1 day, 9:27:36.518466
 - 1 day, 10:50:05.903201
 - 1 day, 12:02:47.644100
 val_loss:
+- 0.009649361483752728
+- 0.008774645626544952
+- 0.009712413884699345
 - 0.009079432114958763
 - 0.009007935412228107
 val_scaled_mean_absolute_error:
+- 0.01044066809117794
+- 0.009502683766186237
+- 0.010507510975003242
 - 0.009823390282690525
 - 0.009767130017280579
 val_scaled_root_mean_squared_error:
+- 0.03147687390446663
+- 0.028618615120649338
+- 0.031682539731264114
 - 0.0325394906103611
 - 0.032723262906074524

training/results/QM9Dataset/DimeNetPP/DimeNetPP_QM9Dataset_score_HOMO.yaml

@@ -2,78 +2,138 @@ OS: posix_linux
 backend: tensorflow
 cuda_available: 'True'
 data_unit: '[''eV'']'
-date_time: '2024-03-24 18:18:12'
+date_time: '2024-04-05 17:42:42'
 device_id: '[LogicalDevice(name=''/device:CPU:0'', device_type=''CPU''), LogicalDevice(name=''/device:GPU:0'',
   device_type=''GPU'')]'
 device_memory: '[]'
 device_name: '[{}, {''compute_capability'': (7, 0), ''device_name'': ''Tesla V100-SXM2-32GB''}]'
 epochs:
 - 600
 - 600
+- 600
+- 600
+- 600
 execute_folds:
-- 3
+- 0
 kgcnn_version: 4.0.1
 loss:
+- 0.005713232327252626
+- 0.005560360848903656
+- 0.005917480681091547
 - 0.005621917080134153
 - 0.00561577919870615
 max_loss:
+- 0.32745715975761414
+- 0.33054694533348083
+- 0.33204618096351624
 - 0.3294568657875061
 - 0.33053842186927795
 max_scaled_mean_absolute_error:
+- 0.19764377176761627
+- 0.19908972084522247
+- 0.19949591159820557
 - 0.19851791858673096
 - 0.19896641373634338
 max_scaled_root_mean_squared_error:
+- 0.2918851971626282
+- 0.29421722888946533
+- 0.29252153635025024
 - 0.2926676273345947
 - 0.29251179099082947
 max_val_loss:
+- 0.11165573447942734
+- 0.09737082570791245
+- 0.11071251332759857
 - 0.10414715856313705
 - 0.1003655269742012
 max_val_scaled_mean_absolute_error:
+- 0.06727948784828186
+- 0.05857941880822182
+- 0.0663936585187912
 - 0.06269031018018723
 - 0.06037885695695877
 max_val_scaled_root_mean_squared_error:
+- 0.09674684703350067
+- 0.08620665967464447
+- 0.10019882768392563
 - 0.09375123679637909
 - 0.08823802322149277
 min_loss:
+- 0.005554972682148218
+- 0.005560360848903656
+- 0.005845641251653433
 - 0.005608322098851204
 - 0.005492119584232569
 min_scaled_mean_absolute_error:
+- 0.003352767089381814
+- 0.003348978003486991
+- 0.0035118910018354654
 - 0.0033793302718549967
 - 0.0033058912958949804
 min_scaled_root_mean_squared_error:
+- 0.004644325468689203
+- 0.00463532842695713
+- 0.004878734238445759
 - 0.0046747042797505856
 - 0.0046160463243722916
 min_val_loss:
+- 0.04813332483172417
+- 0.047232165932655334
+- 0.04910600185394287
 - 0.04799223318696022
 - 0.04828876256942749
 min_val_scaled_mean_absolute_error:
+- 0.028955692425370216
+- 0.028396088629961014
+- 0.029412847012281418
 - 0.02886221557855606
 - 0.029051648452878
 min_val_scaled_root_mean_squared_error:
+- 0.0533822663128376
+- 0.04810069501399994
+- 0.052283599972724915
 - 0.04968913644552231
 - 0.05029897391796112
 model_class: make_model
 model_name: DimeNetPP
 model_version: '2023-12-04'
 multi_target_indices:
 - 5
-number_histories: 2
+number_histories: 5
 scaled_mean_absolute_error:
+- 0.0034483682829886675
+- 0.003348978003486991
+- 0.003555207047611475
 - 0.0033875287044793367
 - 0.0033803347032517195
 scaled_root_mean_squared_error:
+- 0.00481433467939496
+- 0.00463532842695713
+- 0.004918843973428011
 - 0.004697032272815704
 - 0.004739508498460054
 seed: 42
 time_list:
+- 1 day, 8:39:58.267289
+- 1 day, 8:06:06.323344
+- 1 day, 7:41:10.019637
 - 1 day, 9:46:40.387562
 - 1 day, 9:59:13.148100
 val_loss:
+- 0.048546645790338516
+- 0.04728297144174576
+- 0.049677859991788864
 - 0.04799223318696022
 - 0.04854681342840195
 val_scaled_mean_absolute_error:
+- 0.029205242171883583
+- 0.028426313772797585
+- 0.02975715510547161
 - 0.02886221557855606
 - 0.029207797721028328
 val_scaled_root_mean_squared_error:
+- 0.05359412357211113
+- 0.04821906238794327
+- 0.0529012605547905
 - 0.0497230626642704
 - 0.050450123846530914