├── CleanedData ├── new_species.xlsx ├── records.xlsx ├── species.xlsx └── transferCID.py ├── FeatureLibrary ├── bonds.csv └── elements.csv ├── MLDataDump └── TrainingDataNewSpecies.xlsx ├── MLResultFigures └── PreSupplied │ ├── CVScoreFull.png │ ├── CVScoreReduced.png │ ├── ComplexityOptimize.png │ ├── ConfusionMatrix.png │ ├── CovMat.png │ ├── RFOptimize.png │ ├── ReactionClasses.png │ ├── ScreePlotsCentered.png │ └── ScreePlotsUncentered.png ├── PreliminaryOutput ├── DemoGenerated │ └── ExpansionSample │ │ ├── DataDF.h5 │ │ ├── NewSpecies.xlsx │ │ └── OldSpecies.xlsx └── PreSupplied │ ├── DataDF.h5 │ ├── DatabaseExpansion │ ├── DataDF.h5 │ └── TrainingDataNewSpecies.xlsx │ ├── Reactions.xlsx │ ├── Records.xlsx │ ├── Species.xlsx │ ├── TrainingData.xlsx │ ├── reactions.tsv │ ├── records.tsv │ └── ref_reaction.tsv ├── Project-DataPreparation.ipynb ├── Project-ExpansionUtils.ipynb ├── Project-MachineLearning.ipynb ├── Proposals ├── OldProposal.pdf └── RevisedProposal.pdf ├── README.md 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