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Oxidation_​AGMP_​open_​access

Workflow of AGMP:1. PreparationLoad the data of training set and test set;2. Data processingThe MAF was generated based on RDKit. First, the MorganFingerprint (64 bits, radius 2) of substrates, catalysts,addtives, oxidants, bases and solvents were generatedseparately. Then, these fingerprint components weresummed bitwisely, Then 64 bits of MAF of a reaction recordwas generated. 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 XGBThis workflow followed the workflow of AGMP using XGBinstead 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 965training setNode 105264Node 1064Node 1065Node 1066Node 1067Node 1068test setAGMPAutoGluonNode 1072Node 1073Node 1074Node 107664training setNode 1083Node 108464Node 1088Node 109164Node 109464Node 1097Node 1111Node 1116Node 1117Node 1118Node 1138Node 1139Node 1140Node 1141test setNode 1149Node 1151Node 1153Node 1154Node 1157Node 1158Node 1159Node 1161Node 1163Node 1164Node 1165Node 1166Node 1167Node 1168Node 1284Node 1285Node 1286Node 1288Node 1289Node 1292Node 1293Node 1295Node 1297training setNode 1299test setNode 1301Node 1302Node 1303Node 1304Node 1305Node 1307Node 1309Node 1310Node 1313Node 131464Node 1365training settest settraining settest settraining settest set64training settest set64training set64test set64 Column Filter X-Aggregator X-Partitioner Numeric Scorer XGBoost Tree EnsembleLearner (Regression) data processing XGBoost Predictor(Regression) Column Filter Column Filter Column Filter Column Filter Numeric Scorer Python Script Python Script Column Filter Numeric Scorer Column Filter Column Filter data processing Numeric Scorer Column Filter Column Filter data processing Column Filter Column Filter data processing Column Filter data processing Column Filter H2O Gradient Boosting MachineLearner (Regression) H2O Predictor(Regression) Numeric Scorer H2O to Table Column Filter XGBoost Tree EnsembleLearner (Regression) Column Filter XGBoost Predictor(Regression) Numeric Scorer H2O Local Context Column Filter Column Filter Table to H2O Table to H2O H2O Local Context Column Filter Column Filter H2O Cross ValidationLoop Start H2O Gradient Boosting MachineLearner (Regression) H2O to Table Numeric Scorer H2O Predictor(Regression) H2O Numeric Scorer Loop End H2O Predictor(Regression) Column Filter H2O to Table H2O Local Context H2O Numeric Scorer H2O to Table Table to H2O Numeric Scorer Loop End Table to H2O Numeric Scorer Column Filter Column Filter H2O Predictor(Regression) H2O Cross ValidationLoop Start H2O Local Context Column Filter H2O Random ForestLearner (Regression) H2O Random ForestLearner (Regression) Loop End Loop End data processing Numeric Scorer Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader data processing Excel Reader Excel Reader data processing Excel Reader data processing Excel Reader data processing Workflow of AGMP:1. PreparationLoad the data of training set and test set;2. Data processingThe MAF was generated based on RDKit. First, the MorganFingerprint (64 bits, radius 2) of substrates, catalysts,addtives, oxidants, bases and solvents were generatedseparately. Then, these fingerprint components weresummed bitwisely, Then 64 bits of MAF of a reaction recordwas generated. 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 XGBThis workflow followed the workflow of AGMP using XGBinstead 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 965training setNode 105264Node 1064Node 1065Node 1066Node 1067Node 1068test setAGMPAutoGluonNode 1072Node 1073Node 1074Node 107664training setNode 1083Node 108464Node 1088Node 109164Node 109464Node 1097Node 1111Node 1116Node 1117Node 1118Node 1138Node 1139Node 1140Node 1141test setNode 1149Node 1151Node 1153Node 1154Node 1157Node 1158Node 1159Node 1161Node 1163Node 1164Node 1165Node 1166Node 1167Node 1168Node 1284Node 1285Node 1286Node 1288Node 1289Node 1292Node 1293Node 1295Node 1297training setNode 1299test setNode 1301Node 1302Node 1303Node 1304Node 1305Node 1307Node 1309Node 1310Node 1313Node 131464Node 1365training settest settraining settest settraining settest set64training settest set64training set64test set64Column Filter X-Aggregator X-Partitioner Numeric Scorer XGBoost Tree EnsembleLearner (Regression) data processing XGBoost Predictor(Regression) Column Filter Column Filter Column Filter Column Filter Numeric Scorer Python Script Python Script Column Filter Numeric Scorer Column Filter Column Filter data processing Numeric Scorer Column Filter Column Filter data processing Column Filter Column Filter data processing Column Filter data processing Column Filter H2O Gradient Boosting MachineLearner (Regression) H2O Predictor(Regression) Numeric Scorer H2O to Table Column Filter XGBoost Tree EnsembleLearner (Regression) Column Filter XGBoost Predictor(Regression) Numeric Scorer H2O Local Context Column Filter Column Filter Table to H2O Table to H2O H2O Local Context Column Filter Column Filter H2O Cross ValidationLoop Start H2O Gradient Boosting MachineLearner (Regression) H2O to Table Numeric Scorer H2O Predictor(Regression) H2O Numeric Scorer Loop End H2O Predictor(Regression) Column Filter H2O to Table H2O Local Context H2O Numeric Scorer H2O to Table Table to H2O Numeric Scorer Loop End Table to H2O Numeric Scorer Column Filter Column Filter H2O Predictor(Regression) H2O Cross ValidationLoop Start H2O Local Context Column Filter H2O Random ForestLearner (Regression) H2O Random ForestLearner (Regression) Loop End Loop End data processing Numeric Scorer Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader Excel Reader data processing Excel Reader Excel Reader data processing Excel Reader data processing Excel Reader data processing

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Created by: Administrator
Created at: 2022-07-01
On NodePit since: 2022-07-19
Last update: 2024-04-26
Created with KNIME version: v4.5.2

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