Thesis data collection: Towards sustainable solvent design: benchmarking ML models for solvent selection

This repository contains all the compiled data and informations required for this study and its associated GitHub repository. 1) DataCollection.xlsx: Complete data with polymer-solvent dissolution compiled from literature sources, molecular descriptors for solvents and polymers, training/testing splits with encoded features and normalized values, 9496 solvents derived from the PubChem database with chemical identifiers and properties, as well as the screening results. 2) GridSearch Prediction Surfaces.zip: Prediction surfaces for the systems decribed in Chapter 4.2.4 of the document. 3) Sources.zip: All datasets required for the curation of the solvent screening database, as described in Chapter 3.3.2 of the document.