Abstract. The Chemical Formulation Problem (Compounding Problem) consists in modifying the chemical formulation of a compound in order to obtain a new compound showing a set of des...
Predictive toxicology is the task of building models capable of determining, with a certain degree of accuracy, the toxicity of chemical compounds. Machine Learning (ML) in general...
Abstract. The process industries (chemicals, food, oil, ...) are characterized by - continuous or batch -- processes of material transformation. The design of such processes, and t...
We explore the computational power of biochemistry with respect to basic chemistry, identifying complexation as the basic mechanism that distinguishes the former from the latter. W...