Machine Learning in Chemistry

Abstract

Computers excel at many tasks that humans are very bad at (see Figure 1.1). For example, if you have a smartphone with a voice assistant, try asking it what the square root of 32 761 is. For the phone, this problem is very straightforward, and it almost immediately returns the correct answer of 181. If instead, we were to ask a person the same question, they would probably find it very challenging. However, if they get the correct answer as quickly as the phone, we will think they are a genius (or perhaps more likely that they are cheating!). Now, for comparison, try to engage your voice assistant with a knock-knock joke, and it doesn't work. In contrast to the mathematical challenge, the machine finds this social interaction impossibly complicated, but we would think a person a simpleton if he/she is not able to partake in it. Children learn how to make these jokes before they learn to add. This illustrates why computers make such good scientific companions as they help scientists to be better at the things that they are naturally much worse at.Computational science is a scientific field, which uses a computational methodology to answer scientific questions. Computational scientists are most often trying to answer questions in fields such as chemistry, physics or biology using the algorithms developed by computer scientists. This is, in some respects, analogous to an experimental chemist who uses a

Direct Analysis of Complex Reaction Mixtures: Formose Reaction

“…While useful, incomplete information can lead to misconceptions about the network topology or the inability to predict a network's response to different reaction conditions. [5][6][7][8] NMR or IR spectroscopies are the methods of choice for online kinetic analysis. [9][10][11] However, they do not have sufficient dynamic range and often lack the resolution to detect, analyze, and identify numerous minor, structurally similar components.…”

Direct Analysis of Complex Reaction Mixtures: Formose Reaction

“…While useful, incomplete information can lead to misconceptions about the network topology or the inability to predict a network's response to different reaction conditions. [5][6][7][8] NMR or IR spectroscopies are the methods of choice for online kinetic analysis. [9][10][11] However, they do not have sufficient dynamic range and often lack the resolution to detect, analyze, and identify numerous minor, structurally similar components.…”