This month Theory Choice in the History of Chemical Practices will be published by Springer, containing my chapter on computational modelling.
In the chapter I discuss motivations for the use – and rejection – of computational modelling by the chemistry community and explore some of the philosophical background that underpins the practice’s absorption by the chemical community. In brief, I draw a line around validation versus verification – trying to find answers about a real life system using a series of abstractions, where the abstractions, the choices in model, and the mathematical validity of the model all come into play.
These accumulated uncertainties – and extreme reductionism – are the drivers for the discomfort some researchers find when encountering computational modelling in their field. As I’ve written in the past, the arguments I make are transferrable across many disciplines where modelling is applied – from neuroscience to global systems science.