├── .gitattributes ├── .gitignore ├── LICENSE.txt ├── README.md ├── codes ├── DEMO1_Auto_process_PEDOTPSS_from_text │ ├── Config.py │ ├── bin │ │ ├── BERT_docs.bin │ │ ├── mymodel.npz │ │ └── traindataset.bin │ ├── praparingGraphs │ │ ├── 20200227pedotPSS.txt │ │ ├── UnitList.csv │ │ ├── input │ │ │ ├── 20191214pedotPSSautoCMP.csv │ │ │ └── autoPEDOTPSS │ │ │ │ └── PEDOT_PSS_autoprocessedGraph.graphbin │ │ ├── output │ │ │ ├── AutoSC.scaler │ │ │ ├── PEDOT_PSS_autoprocessedGraph.graphbin.graphbin │ │ │ └── allcompounds.csv.gz │ │ ├── scalingDictForPEDOTPSS.bin │ │ ├── temporary │ │ │ └── PEDOT_PSS_autoprocessedGraph.graphbin.graphbin │ │ └── textList.bin │ ├── res.csv │ ├── res │ │ ├── log │ │ └── loss.png │ ├── step0_PrepareGraphsFromText.ipynb │ ├── step1_FormatGraphs.ipynb │ ├── step2_ConvertToMatrx.ipynb │ ├── step3a_machineLearning.ipynb │ └── step3b_Control_experiment_ML_by_LSTM.ipynb ├── DEMO2_Multitask_learning │ ├── Config.py │ ├── bin │ │ ├── BERT_docs.bin │ │ ├── mymodel.npz │ │ └── traindataset.bin │ ├── praparingGraphs │ │ ├── UnitList.csv │ │ ├── input │ │ │ ├── 20190520wikipedia.csv.gz │ │ │ ├── 20200220PEDOTProcess_comp.csv │ │ │ ├── PEDOTPSS │ │ │ │ └── 20200220PEDOTProcess │ │ │ │ │ ├── 20200220PEDOTProcess.csv │ │ │ │ │ └── graph │ │ │ │ │ ├── P001Fig1.graphml │ │ │ │ │ ├── P001Fig2.graphml │ │ │ │ │ ├── P002Fig1a.graphml │ │ │ │ │ ├── P002Fig1a_M.graphml │ │ │ │ │ ├── P002Fig1b.graphml │ │ │ │ │ ├── P003TFig2a1.graphml │ │ │ │ │ ├── P003TFig2a2.graphml │ │ │ │ │ ├── P003TFig2b1.graphml │ │ │ │ │ ├── P003TFig2b2.graphml │ │ │ │ │ ├── P003Table1.graphml │ │ │ │ │ ├── P003Table2.graphml │ │ │ │ │ ├── P005Fig1a.graphml │ │ │ │ │ ├── P006Fig1a1.graphml │ │ │ │ │ ├── P006Fig1a2.graphml │ │ │ │ │ ├── P007Table1_1.graphml │ │ │ │ │ ├── P007Table1_H2SO4.graphml │ │ │ │ │ ├── P007Table1_H2SO4_three.graphml │ │ │ │ │ ├── P007Table1_MAI.graphml │ │ │ │ │ ├── P009Fig1a1.graphml │ │ │ │ │ ├── P009Fig1a2.graphml │ │ │ │ │ ├── P013Fig1.graphml │ │ │ │ │ ├── P014FigS1.graphml │ │ │ │ │ ├── P014FigS1_bare.graphml │ │ │ │ │ ├── P014FigS2.graphml │ │ │ │ │ ├── P015Fig1.graphml │ │ │ │ │ ├── P016Fig2a.graphml │ │ │ │ │ ├── P016Fig2b.graphml │ │ │ │ │ ├── P021Fig4.graphml │ │ │ │ │ ├── P022Fig3b1.graphml │ │ │ │ │ ├── P022Fig3b2.graphml │ │ │ │ │ ├── P023Table1.graphml │ │ │ │ │ ├── P025Table1.graphml │ │ │ │ │ ├── P042Fig1.graphml │ │ │ │ │ ├── P043Fig1a.graphml │ │ │ │ │ ├── P043Fig5.graphml │ │ │ │ │ ├── P044Fig2a.graphml │ │ │ │ │ ├── P045Table1.graphml │ │ │ │ │ ├── P048Fig2a.graphml │ │ │ │ │ ├── P048Fig2d.graphml │ │ │ │ │ ├── P051Fig1a.graphml │ │ │ │ │ ├── P051Fig1a_nowash.graphml │ │ │ │ │ ├── P054Fig1a.graphml │ │ │ │ │ ├── P054Fig1a_psrm.graphml │ │ │ │ │ ├── P059Fig1a.graphml │ │ │ │ │ ├── P059Fig1c.graphml │ │ │ │ │ ├── P059FigS1a.graphml │ │ │ │ │ ├── P059FigS1c.graphml │ │ │ │ │ └── P059FigS2a.graphml │ │ │ └── additional_simple_comps │ │ │ │ └── 20190520wikipedia.csv │ │ ├── output │ │ │ ├── 20190520wikipedia.graphbin │ │ │ ├── 20200220PEDOTProcess.csv.graphbin │ │ │ ├── AutoSC.scaler │ │ │ └── allcompounds.csv.gz │ │ └── temporary │ │ │ ├── 20190520wikipedia.graphbin │ │ │ └── 20200220PEDOTProcess.csv.graphbin │ ├── res │ │ ├── log │ │ └── loss.png │ ├── step1_FormatGraphs.ipynb │ ├── step2_ConvertToMatrx.ipynb │ ├── step3a_machineLearning.ipynb │ └── step3b_Control_RFR.ipynb ├── DEMO3_Inverse_problem │ ├── Config.py │ ├── bin │ │ ├── BERT_docs.bin │ │ ├── PD.bin │ │ ├── mymodel.npz │ │ ├── screendataset.bin │ │ └── traindataset.bin │ ├── praparingGraphs │ │ ├── UnitList.csv │ │ ├── input │ │ │ ├── 20190520wikipedia.csv.gz │ │ │ ├── 20190521wikidata.csv.gz │ │ │ ├── 20200220PEDOTProcess_comp.csv │ │ │ ├── PEDOTPSS │ │ │ │ └── 20200220PEDOTProcess │ │ │ │ │ ├── 20200220PEDOTProcess.csv │ │ │ │ │ └── graph │ │ │ │ │ ├── P001Fig1.graphml │ │ │ │ │ ├── P001Fig2.graphml │ │ │ │ │ ├── P002Fig1a.graphml │ │ │ │ │ ├── P002Fig1a_M.graphml │ │ │ │ │ ├── P002Fig1b.graphml │ │ │ │ │ ├── P003TFig2a1.graphml │ │ │ │ │ ├── P003TFig2a2.graphml │ │ │ │ │ ├── P003TFig2b1.graphml │ │ │ │ │ ├── P003TFig2b2.graphml │ │ │ │ │ ├── P003Table1.graphml │ │ │ │ │ ├── P003Table2.graphml │ │ │ │ │ ├── P005Fig1a.graphml │ │ │ │ │ ├── P006Fig1a1.graphml │ │ │ │ │ ├── P006Fig1a2.graphml │ │ │ │ │ ├── P007Table1_1.graphml │ │ │ │ │ ├── P007Table1_H2SO4.graphml │ │ │ │ │ ├── P007Table1_H2SO4_three.graphml │ │ │ │ │ ├── P007Table1_MAI.graphml │ │ │ │ │ ├── P009Fig1a1.graphml │ │ │ │ │ ├── P009Fig1a2.graphml │ │ │ │ │ ├── P013Fig1.graphml │ │ │ │ │ ├── P014FigS1.graphml │ │ │ │ │ ├── P014FigS1_bare.graphml │ │ │ │ │ ├── P014FigS2.graphml │ │ │ │ │ ├── P015Fig1.graphml │ │ │ │ │ ├── P016Fig2a.graphml │ │ │ │ │ ├── P016Fig2b.graphml │ │ │ │ │ ├── P021Fig4.graphml │ │ │ │ │ ├── P022Fig3b1.graphml │ │ │ │ │ ├── P022Fig3b2.graphml │ │ │ │ │ ├── P023Table1.graphml │ │ │ │ │ ├── P025Table1.graphml │ │ │ │ │ ├── P042Fig1.graphml │ │ │ │ │ ├── P043Fig1a.graphml │ │ │ │ │ ├── P043Fig5.graphml │ │ │ │ │ ├── P044Fig2a.graphml │ │ │ │ │ ├── P045Table1.graphml │ │ │ │ │ ├── P048Fig2a.graphml │ │ │ │ │ ├── P048Fig2d.graphml │ │ │ │ │ ├── P051Fig1a.graphml │ │ │ │ │ ├── P051Fig1a_nowash.graphml │ │ │ │ │ ├── P054Fig1a.graphml │ │ │ │ │ ├── P054Fig1a_psrm.graphml │ │ │ │ │ ├── P059Fig1a.graphml │ │ │ │ │ ├── P059Fig1c.graphml │ │ │ │ │ ├── P059FigS1a.graphml │ │ │ │ │ ├── P059FigS1c.graphml │ │ │ │ │ └── P059FigS2a.graphml │ │ │ └── additional_simple_comps │ │ │ │ └── 20190520wikipedia.csv │ │ ├── output │ │ │ ├── 20190520wikipedia.graphbin │ │ │ ├── 20200220PEDOTProcess.csv.graphbin │ │ │ ├── AutoSC.scaler │ │ │ └── allcompounds.csv.gz │ │ ├── screen_input │ │ │ └── sc1 │ │ │ │ ├── graph │ │ │ │ └── test.graphml │ │ │ │ └── sc1.csv │ │ ├── screen_output │ │ │ └── sc1.graphbin │ │ └── temporary │ │ │ ├── 20190520wikipedia.graphbin │ │ │ └── 20200220PEDOTProcess.csv.graphbin │ ├── res │ │ ├── log │ │ └── loss.png │ ├── step1_a_FormatGraphs.ipynb │ ├── step1_b_PrepareSpecialDataset.ipynb │ ├── step2_ConvertToMatrx.ipynb │ └── step3_machineLearning.ipynb └── MIGraph │ ├── Encoders │ ├── CompDatabase.py │ ├── CompoundEncoder.py │ ├── Fingerprint.py │ ├── Funcs.py │ ├── GraphUtil.py │ ├── MasterEncoder.py │ ├── OtherEncoders.py │ ├── PrepDataset.py │ └── WordEncoder.py │ ├── GraphConv │ ├── AutoParameterScaling.py │ ├── ConvGraphScript.py │ ├── ConvGraphmlToGraph.py │ ├── FragmentateGraphs.py │ ├── Funcs.py │ ├── PrepGraphScript.py │ └── ValueTransformer.py │ └── Train │ ├── AnalyzeUtility.py │ ├── GGNN.py │ └── GraphNNPredictor.py ├── database ├── DataSource_for_publication.xlsx └── data │ ├── DB1_text_version.txt │ ├── graph_objects_for_python │ ├── GraphFileView.ipynb │ ├── bin │ │ ├── DB1.graphbin │ │ ├── DB1_fromText.graphbin │ │ ├── DB3.graphbin │ │ └── DB4.graphbin │ └── readme.txt │ └── graphml_files │ ├── DB1 │ ├── P001Fig1.graphml │ ├── P001Fig2.graphml │ ├── P002Fig1a.graphml │ ├── P002Fig1a_M.graphml │ ├── P002Fig1b.graphml │ ├── P003TFig2a1.graphml │ ├── P003TFig2a2.graphml │ ├── P003TFig2b1.graphml │ ├── P003TFig2b2.graphml │ ├── P003Table1.graphml │ ├── P003Table2.graphml │ ├── P005Fig1a.graphml │ ├── P006Fig1a1.graphml │ ├── P006Fig1a2.graphml │ ├── P007Table1_1.graphml │ ├── P007Table1_H2SO4.graphml │ ├── P007Table1_H2SO4_three.graphml │ ├── P007Table1_MAI.graphml │ ├── P009Fig1a1.graphml │ ├── P009Fig1a2.graphml │ ├── P013Fig1.graphml │ ├── P014FigS1.graphml │ ├── P014FigS1_bare.graphml │ ├── P014FigS2.graphml │ ├── P015Fig1.graphml │ ├── P016Fig2a.graphml │ ├── P016Fig2b.graphml │ ├── P021Fig4.graphml │ ├── P022Fig3b1.graphml │ ├── P022Fig3b2.graphml │ ├── P023Table1.graphml │ ├── P025Table1.graphml │ ├── P042Fig1.graphml │ ├── P043Fig1a.graphml │ ├── P043Fig5.graphml │ ├── P044Fig2a.graphml │ ├── P045Table1.graphml │ ├── P048Fig2a.graphml │ ├── P048Fig2d.graphml │ ├── P051Fig1a.graphml │ ├── P051Fig1a_nowash.graphml │ ├── P054Fig1a.graphml │ ├── P054Fig1a_psrm.graphml │ ├── P059Fig1a.graphml │ ├── P059Fig1c.graphml │ ├── P059FigS1a.graphml │ ├── 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