US 2025/0118394 A1 · AUTONOMOUS EXPLORATION

Abstract

The invention provides a method for the exploration of chemical space through a multigenerational series of synthetic stages. In a first stage, a series of reactions is performed. The products of the first series are analysed, and a first product from the series of reactions is selected. The first product is used as a chemical input for each of the reactions in a second series of reactions. The products of the second series are analysed. The first and second stages are performed autonomously. The selection of a product in the first stage comprises the comparison of the products from the first series of reactions against a fitness function, where the selected product has a superior fitness compared with one or more other products in the first series. Each reaction in the first series differs in one or more chemical and/or physical inputs. Each reaction in the second series differs in one or more chemical and/or physical inputs. The invention also provides an automated exploration apparatus for performing the method, and the apparatus comprises a controller, and a chemical synthesiser and an analytical unit which are operable by the controller, as described herein.

Claims19

Dependent claims

A method for the exploration of chemical space, the method comprising a multigenerational series of synthetic stages, including:

(i) a first stage, where a first series of reactions is performed, and an analysis of the reaction product for each reaction in the first series is performed, and a first product from the first series of reactions is selected;
and
(ii) a second stage, where a second series of reactions is performed, where the selected product from the first stage is provided as a chemical input to each of the reactions in the second series, and an analysis of the reaction product for each reaction in the second series is performed, and a product from the second series of reactions is optionally selected,
wherein the first and second stages are performed autonomously, and the selection of a product in the first stage comprises the comparison of the products from the first series of reactions against a fitness function, where the selected product has a superior fitness compared with one or more other products in the first series, and
each reaction in the first series differs in one or more chemical and/or physical inputs, and each reaction in the second series differs in one or more chemical and/or physical inputs.

2 more elements

An automated exploration apparatus for performing a method for the exploration of chemical space, and the apparatus comprises a controller, and a chemical synthesiser and an analytical unit which are operable by the controller, wherein:

(i) the chemical synthesiser having a plurality of reaction spaces;
a supply of chemical inputs, optionally together with physical inputs for supplying to the chemical inputs, optionally together with physical inputs to a reaction space;
a product separator for at least partial separation of a reaction product from a reaction product mixture in a reaction space, and for supply of the reaction product to a separate reaction space;
(ii) the analytical unit for analysing a product of a reaction performed in a reaction space of a chemical synthesiser;
and
(iii) the controller is suitably programmed to operate the chemical synthesiser and the analytical unit;
to receive analytical information from the analytical unit;
and to compare the analytical information for reaction products against a fitness function;
to make a selection of a reaction product for the product separator to supply to a separate reaction space;
and to make a selection of chemical inputs, optionally together with physical inputs, to the reaction spaces
and the controller is adapted to operate the chemical synthesiser and the analytical unit autonomously.

8 more elements

Dependencies are inferred from the claim text.

Autonomous exploration

Life of this patent

Autonomous exploration

Life of this patent

Abstract

Claims19