Bayesian Optimization for Chemical Reactions

International chemical identifier for chemical reactions

An open-access software for creating a unique, text-based identifier for reactions (RInChI) was developed by the Goodman group at the University of Cambridge, based on the IUPAC International Chemical Identifier (InChI) standard. RInChIs describe the substances (reactants, products, reagents and solvents) participating in a reaction with their respective InChIs. The structure of RInChIs is anal...

Chemical reactions.

Chemical salt reactions as algebraic hyperstructures

A salt metathesis reaction is a chemical process involving the exchange of bonds between two reacting chemical species, which results in the creation of products with similar or identical bonding affiliations. Hyperstructure theory is studied from the theoretical point of view and for its applications. In this paper, we provide some examples of hyperstructures associated with salt m...

Bayesian Optimization Algorithms for Multi-objective Optimization

In recent years, several researchers have concentrated on using probabilistic models in evolutionary algorithms. These Estimation Distribution Algorithms (EDA) incorporate methods for automated learning of correlations between variables of the encoded solutions. The process of sampling new individuals from a probabilistic model respects these mutual dependencies such that disruption of importan...

Conservation Equations for Chemical Elements in Fluids with Chemical Reactions

It is well known that when chemical reactions occur, the masses of the participating molecules are not conserved, whereas the masses of the nuclei of the chemical elements constituting these same molecules, are conserved. Within the context of non-equilibrium thermodynamics, the first fact is expressed by the differential balance equations, for the densities of the chemically reacting molecules...