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Chemical Data, Discovery and Design
Chemical data
Molecular descriptors and similarity
Notebook exercise - molecular fingerprints
Notebook exercise - working with spectral data (or patterns)
Least squares optimisation
Data fundamentals
Exploratory Data Analysis (EDA)
Notebook - Visualisation in EDA
Workshop - Exploratory Data Analysis
Intro to ML
Introduction to Machine Learning
Notebook - ML for thermochemical data prediction
Data in the digital chemistry lab
Workshop - Structured data and digital chemistry
Repository
Open issue
Index
