Assessing Quantitative Model Quality and Performance

AstraZeneca Respiratory and Inflammation Innovative Medicines, Pepparedsleden 1, 431 50 Molndal, Sweden 

Quantitative models used to predict chemical and biological properties can be divided into two fundamental types, physics-based models and empirical models. 

Physics-based models are derived from first principles and attempt to capture the underlying physics of the system as a mathematically accurate description. Physics-based models are more or less precise, depending on the degree to which the systems are understood and coded within the mathematical description. If the physics of the property being modelled are completely 

The empirical model is limited by the amount of information encoded by the data in the training set. Elence the performance of most empirical models will depend upon the following  

Although there has been extensive research into diflferent machine learning algorithms to find the signal in the first instance, there is an even larger body of research devoted to understanding how to estimate the model s predictive performance. 

---

Assessing Quantitative Model Quality and Performance Model space... 

---