Draft:Digital Chemistry

= Digital Chemistry = Digital chemistry is an emerging area of research, broadly focused on the application of digital tools to chemical problems. It is an interdisciplinary area, occupying the intersection of chemistry, chemical engineering, and computer science. Generally, the application of automation, big data, artificial intelligence or machine learning, and computational modelling to practical chemical problems (such as the elucidation of lead compounds with particular properties or synthetic routes to target compounds) are often classified under this heading.

Digital tools offer a number of advantages to chemistry, potentially overcoming problems of process complexity and cost, excessive consumption of resources (such as time or reagents), poor reproducibility, and safety issues.

Statistical Machine Learning
Regression and Classification

Clustering

Dimensionality Reduction

Evolutionary Algorithms

Foundation Models
includes LLMs

In Drug Discovery
*** Exscientia -> First digitally designed drug candidate

Other
*** Cronin group -> Artificial life