Investigation of Molecular Representations, Chemical Databases and Machine Learning Models for Molecular Property Prediction

点击翻译按钮获取中文摘要

Year 1: General skills training and lab rotationsYears 2-4: Initially machine learning (ML) within molecular property prediction will be considered, with a focus on chemical toxicology. Following on new molecular representations will be considered to identify any new representations which may be appropriate for ML models. Finally current explainable AI techniques which have been implemented into molecular property prediction will be reviewed. Project work will include three distinct strands: familiarisation and investigation of databases by duplicate searching, investigation of new molecular representations, and the application of counterfactuals for predicting chemical toxicology.