Physical Sciences and Mathematics Commons^™

Towards More Reliable Extrapolation Algorithms With Applications To Organic Chemistry, Jaime Nava

Open Access Theses & Dissertations

One of the main objectives of science and engineering is to predict the results of different situations. For example, in Newton's mechanics, we want to predict the positions and velocities of different objects (e.g., planets) at future moments of time.

In this Thesis, as a case study, we take the problem of predicting the properties of new chemical substances. One of the main objectives of chemistry is to design new molecules (and, more generally, new chemical compounds) which are useful for various practical tasks. New substances have already resulted in new materials for buildings and for spaceships, new explosives and …