Public: Applications of Artificial Intelligence to Computational Chemistry

Applications of Artificial Intelligence to Computational Chemistry

Genetic Optimisation of Training Sets for Improved Machine Learning Models of Molecular Properties

MCTDH

Machine Learning

An introductory seminar to machine learning (ML), with real-world examples, a brief discussion of ML algorithms, and a worked example (linear regression) highlighting the bias-variance tradeoff, generalisation, overfitting and the necessity for regularisation.

EVOLVE - Particle Swarms for Optimisation

EVOLVE - Single/Multi-objective Genetic Algorithm for Molecular Design