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Oxidation_​random_​feature_​open_​access

Workflow of XGBThis workflow followed the workflow of AGMP using XGBinstead of AGMP. Workflow of AGMP:1. PreparationLoad the data of training set and test set;2. Data processingThe random features for substrates were generated. AndMAF of reaction record followed the workflow with physicaldescriptoes. Then they were concatenated as input.3. Column filterFilter some irrelevant columns.4. Learning and PredictionAGMP was employed to learn and predict.5. ScoreIn order to evaluate our model, we asess the accuracy byscoring the predictions. Workflow of AutoGluonThis workflow followed the workflow of AGMP usingAutoGluon instead of AGMP. Workflow of GBMThis workflow followed the workflow of AGMP using GBMinstead of AGMP. Workflow of RFThis workflow followed the workflow of AGMP using RFinstead of AGMP. Node 819Node 963Node 965Node 1049Node 1052Node 1064Node 1065Node 1066Node 1067Node 1068AutoGluonNode 1076AutoGluon_multilableNode 1097Node 1111Node 1116Node 1117Node 1118Node 1138Node 1139Node 1141Node 1142Node 1149Node 1153Node 1154Node 1157Node 1158Node 1159Node 1163Node 1164Node 1165Node 1166Node 1167Node 1168s1 feature mapNode 1218Node 1219Node 122064s1 feature map64Node 1224Node 1225Node 1226s1 feature map64Node 122964Node 1231Node 1232s1 feature mapNode 1235Node 1236Node 1237Node 1239Node 1240Node 1242Node 1243Node 1244Node 1245Node 1246Node 1247Node 1249Node 1250Node 1251Node 125264Node 1254s1 feature maps1 feature map64Node 1260Node 1261Node 1262Node 1265Node 1266Node 1267Node 126864Node 1270s1 feature maps1 feature map64Node 1292Node 1309Node 1310Node 1314Node 1315training settest settest settraining settraining settest settraining settest setNode 1378Node 1379Node 1380Node 1381Node 1382Node 1383Node 1384Node 1385Node 1386Node 138764Node 138964Node 1391Node 1392s1 feature mapNode 1394Node 1395Node 1396Node 1397Node 1398Node 1399Node 1400Node 1401Node 1402Node 1404training setNode 1407Node 1408s1 feature mapNode 1410Node 1411test setNode 1413 Column Filter X-Aggregator X-Partitioner Numeric Scorer XGBoost Tree EnsembleLearner (Regression) XGBoost Predictor(Regression) Column Filter Column Filter Column Filter Column Filter Python Script Column Filter Python Script Column Filter H2O Gradient Boosting MachineLearner (Regression) H2O Predictor(Regression) Numeric Scorer H2O to Table Column Filter XGBoost Tree EnsembleLearner (Regression) XGBoost Predictor(Regression) Numeric Scorer H2O Local Context Column Filter Table to H2O Table to H2O H2O Local Context Column Filter H2O Cross ValidationLoop Start H2O Gradient Boosting MachineLearner (Regression) H2O to Table Numeric Scorer H2O Predictor(Regression) H2O Numeric Scorer Joiner Sorter Molecule Type Cast Python Script data processing Joiner data processing Molecule Type Cast Python Script Sorter Joiner data processing Column Filter data processing Molecule Type Cast Column Filter Joiner Python Script Molecule Type Cast Python Script Sorter Sorter Column Filter Column Filter Molecule Type Cast Sorter Python Script Column Filter Column Filter Sorter Molecule Type Cast Python Script data processing Column Filter Joiner Joiner data processing Molecule Type Cast Sorter Python Script Column Filter Sorter Molecule Type Cast Python Script data processing Column Filter Joiner Joiner data processing Column Filter H2O Random ForestLearner (Regression) H2O Random ForestLearner (Regression) Loop End Loop End Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Numeric Scorer Numeric Scorer Numeric Scorer Numeric Scorer Numeric Scorer H2O Cross ValidationLoop Start H2O to Table Column Filter Molecule Type Cast Column Filter data processing H2O Local Context data processing H2O Numeric Scorer Python Script Joiner Column Filter Numeric Scorer H2O Predictor(Regression) H2O Predictor(Regression) Table to H2O Loop End Molecule Type Cast H2O Local Context Column Filter Python Script Excel Reader Loop End Table to H2O Joiner H2O to Table Sorter Excel Reader Sorter Workflow of XGBThis workflow followed the workflow of AGMP using XGBinstead of AGMP. Workflow of AGMP:1. PreparationLoad the data of training set and test set;2. Data processingThe random features for substrates were generated. AndMAF of reaction record followed the workflow with physicaldescriptoes. Then they were concatenated as input.3. Column filterFilter some irrelevant columns.4. Learning and PredictionAGMP was employed to learn and predict.5. ScoreIn order to evaluate our model, we asess the accuracy byscoring the predictions. Workflow of AutoGluonThis workflow followed the workflow of AGMP usingAutoGluon instead of AGMP. Workflow of GBMThis workflow followed the workflow of AGMP using GBMinstead of AGMP. Workflow of RFThis workflow followed the workflow of AGMP using RFinstead of AGMP. Node 819Node 963Node 965Node 1049Node 1052Node 1064Node 1065Node 1066Node 1067Node 1068AutoGluonNode 1076AutoGluon_multilableNode 1097Node 1111Node 1116Node 1117Node 1118Node 1138Node 1139Node 1141Node 1142Node 1149Node 1153Node 1154Node 1157Node 1158Node 1159Node 1163Node 1164Node 1165Node 1166Node 1167Node 1168s1 feature mapNode 1218Node 1219Node 122064s1 feature map64Node 1224Node 1225Node 1226s1 feature map64Node 122964Node 1231Node 1232s1 feature mapNode 1235Node 1236Node 1237Node 1239Node 1240Node 1242Node 1243Node 1244Node 1245Node 1246Node 1247Node 1249Node 1250Node 1251Node 125264Node 1254s1 feature maps1 feature map64Node 1260Node 1261Node 1262Node 1265Node 1266Node 1267Node 126864Node 1270s1 feature maps1 feature map64Node 1292Node 1309Node 1310Node 1314Node 1315training settest settest settraining settraining settest settraining settest setNode 1378Node 1379Node 1380Node 1381Node 1382Node 1383Node 1384Node 1385Node 1386Node 138764Node 138964Node 1391Node 1392s1 feature mapNode 1394Node 1395Node 1396Node 1397Node 1398Node 1399Node 1400Node 1401Node 1402Node 1404training setNode 1407Node 1408s1 feature mapNode 1410Node 1411test setNode 1413Column Filter X-Aggregator X-Partitioner Numeric Scorer XGBoost Tree EnsembleLearner (Regression) XGBoost Predictor(Regression) Column Filter Column Filter Column Filter Column Filter Python Script Column Filter Python Script Column Filter H2O Gradient Boosting MachineLearner (Regression) H2O Predictor(Regression) Numeric Scorer H2O to Table Column Filter XGBoost Tree EnsembleLearner (Regression) XGBoost Predictor(Regression) Numeric Scorer H2O Local Context Column Filter Table to H2O Table to H2O H2O Local Context Column Filter H2O Cross ValidationLoop Start H2O Gradient Boosting MachineLearner (Regression) H2O to Table Numeric Scorer H2O Predictor(Regression) H2O Numeric Scorer Joiner Sorter Molecule Type Cast Python Script data processing Joiner data processing Molecule Type Cast Python Script Sorter Joiner data processing Column Filter data processing Molecule Type Cast Column Filter Joiner Python Script Molecule Type Cast Python Script Sorter Sorter Column Filter Column Filter Molecule Type Cast Sorter Python Script Column Filter Column Filter Sorter Molecule Type Cast Python Script data processing Column Filter Joiner Joiner data processing Molecule Type Cast Sorter Python Script Column Filter Sorter Molecule Type Cast Python Script data processing Column Filter Joiner Joiner data processing Column Filter H2O Random ForestLearner (Regression) H2O Random ForestLearner (Regression) Loop End Loop End Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Numeric Scorer Numeric Scorer Numeric Scorer Numeric Scorer Numeric Scorer H2O Cross ValidationLoop Start H2O to Table Column Filter Molecule Type Cast Column Filter data processing H2O Local Context data processing H2O Numeric Scorer Python Script Joiner Column Filter Numeric Scorer H2O Predictor(Regression) H2O Predictor(Regression) Table to H2O Loop End Molecule Type Cast H2O Local Context Column Filter Python Script Excel Reader Loop End Table to H2O Joiner H2O to Table Sorter Excel Reader Sorter

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Created by: sushm
Created at: 2022-06-08
On NodePit since: 2022-07-19
Last update: 2024-04-27
Created with KNIME version: v4.5.2

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