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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

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By Sam Chong

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