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Oxidation_​onehot_​open_​access

Workflow of AGMP:1. PreparationLoad the data of training set and test set;2. Data processingThe One-hot encoded features for substrates weregenerated. And MAF of reaction record followed theworkflow with physical descriptoes. Then they wereconcatenated 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 GBMThis workflow followed the workflow of AGMP using GBMinstead of AGMP. Workflow of RFThis workflow followed the workflow of AGMP using RFinstead of AGMP. Workflow of XGBThis workflow followed the workflow of AGMP using XGBinstead of AGMP. Workflow of AutoGluonThis workflow followed the workflow of AGMP usingAutoGluon instead of AGMP. Node 3Node 804Node 87064Node 880Node 883Node 963Node 965Node 1049Node 1052Node 1064Node 1066Node 1067AutoGluonAutoGluon_multilableNode 1097Node 1138Node 1149Node 1154Node 1163Node 1164Node 1165Node 1166Node 1167Node 1168s1 feature mapNode 1200Node 1201Node 1202Node 1203Node 1204Node 1205Node 1206s1 feature mapNode 120864Node 1210Node 1211Node 1212Node 1213Node 1214Node 1215s1 feature mapNode 121864Node 1220Node 1221Node 1222Node 1223Node 1224Node 1225Node 1226s1 feature mapNode 122864Node 1230Node 1231Node 1232Node 1233Node 1234Node 1235Node 1236s1 feature mapNode 123864Node 1240Node 1241Node 1293Node 1297Node 1298Node 1299Node 1304Node 1305Node 1309Node 1315Node 1316Node 1319Node 1320Node 1321Node 1322Node 1323 Molecule Type Cast Excel Reader Column Filter data processing Column Filter Sorter X-Aggregator X-Partitioner Numeric Scorer XGBoost Tree EnsembleLearner (Regression) XGBoost Predictor(Regression) Column Filter Column Filter Python Script Python Script Column Filter Column Filter H2O Local Context Table to H2O H2O Cross ValidationLoop Start H2O Gradient Boosting MachineLearner (Regression) H2O to Table Numeric Scorer H2O Predictor(Regression) H2O Numeric Scorer Joiner One to Many GroupBy Domain Calculator GroupBy Sorter One to Many Molecule Type Cast Joiner Column Filter data processing Excel Reader Domain Calculator GroupBy Sorter One to Many Molecule Type Cast Joiner Column Filter data processing Excel Reader Domain Calculator GroupBy Sorter One to Many Molecule Type Cast Column Filter Joiner Column Filter data processing Excel Reader Domain Calculator GroupBy Sorter One to Many Molecule Type Cast Column Filter Joiner Column Filter data processing Excel Reader Domain Calculator H2O to Table Numeric Scorer Loop End Table to H2O H2O Cross ValidationLoop Start H2O Local Context H2O Random ForestLearner (Regression) Loop End H2O Predictor(Regression) H2O Numeric Scorer Loop End Loop End Numeric Scorer Numeric Scorer Workflow of AGMP:1. PreparationLoad the data of training set and test set;2. Data processingThe One-hot encoded features for substrates weregenerated. And MAF of reaction record followed theworkflow with physical descriptoes. Then they wereconcatenated 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 GBMThis workflow followed the workflow of AGMP using GBMinstead of AGMP. Workflow of RFThis workflow followed the workflow of AGMP using RFinstead of AGMP. Workflow of XGBThis workflow followed the workflow of AGMP using XGBinstead of AGMP. Workflow of AutoGluonThis workflow followed the workflow of AGMP usingAutoGluon instead of AGMP. Node 3Node 804Node 87064Node 880Node 883Node 963Node 965Node 1049Node 1052Node 1064Node 1066Node 1067AutoGluonAutoGluon_multilableNode 1097Node 1138Node 1149Node 1154Node 1163Node 1164Node 1165Node 1166Node 1167Node 1168s1 feature mapNode 1200Node 1201Node 1202Node 1203Node 1204Node 1205Node 1206s1 feature mapNode 120864Node 1210Node 1211Node 1212Node 1213Node 1214Node 1215s1 feature mapNode 121864Node 1220Node 1221Node 1222Node 1223Node 1224Node 1225Node 1226s1 feature mapNode 122864Node 1230Node 1231Node 1232Node 1233Node 1234Node 1235Node 1236s1 feature mapNode 123864Node 1240Node 1241Node 1293Node 1297Node 1298Node 1299Node 1304Node 1305Node 1309Node 1315Node 1316Node 1319Node 1320Node 1321Node 1322Node 1323Molecule Type Cast Excel Reader Column Filter data processing Column Filter Sorter X-Aggregator X-Partitioner Numeric Scorer XGBoost Tree EnsembleLearner (Regression) XGBoost Predictor(Regression) Column Filter Column Filter Python Script Python Script Column Filter Column Filter H2O Local Context Table to H2O H2O Cross ValidationLoop Start H2O Gradient Boosting MachineLearner (Regression) H2O to Table Numeric Scorer H2O Predictor(Regression) H2O Numeric Scorer Joiner One to Many GroupBy Domain Calculator GroupBy Sorter One to Many Molecule Type Cast Joiner Column Filter data processing Excel Reader Domain Calculator GroupBy Sorter One to Many Molecule Type Cast Joiner Column Filter data processing Excel Reader Domain Calculator GroupBy Sorter One to Many Molecule Type Cast Column Filter Joiner Column Filter data processing Excel Reader Domain Calculator GroupBy Sorter One to Many Molecule Type Cast Column Filter Joiner Column Filter data processing Excel Reader Domain Calculator H2O to Table Numeric Scorer Loop End Table to H2O H2O Cross ValidationLoop Start H2O Local Context H2O Random ForestLearner (Regression) Loop End H2O Predictor(Regression) H2O Numeric Scorer Loop End Loop End Numeric Scorer Numeric Scorer

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Created by: sushm
Created at: 2022-06-08
On NodePit since: 2022-07-19
Last update: 2024-11-21
Created with KNIME version: v4.5.2

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