There’s an exciting new feature for formulation scientists in Alchemite™ this week: when formulating multiple compounds together, Alchemite™ now understands their chemistry!
Alchemite™ already offered a powerful, fast method for optimizing formulations based on factors such as the concentrations of different ingredients and the processing conditions. Now, it can also account for the effects of chemical structure as it builds and applies its machine learning models. This information is supplied in the form of SMILES strings and Alchemite™ can then calculates chemical properties for the compounds. This chemical understanding then extends throughout the software: check structures on the Data Explorer, or investigate calculated chemical descriptors on Predict. But the Chemical Formulations extension really comes into its own on Design Experiments, where Alchemite now understands the chemistry of different formulation options, transferring understanding from one compound to another to come up with the best new formulations.
See the feature demonstrated in this video:
