US 12,291,608 B2
Search for candidate molecules using quantum or thermodynamical simulations and autoencoder
Vahe Gharakhanyan, Mountain View, CA (US); Julia Yang, Berkeley, CA (US); Tusharkumar Gadhiya, Gandhinagar (IN); and Alexander Holiday, Brookfield, WI (US)
Assigned to X Development LLC, Mountain View, CA (US)
Filed by X Development LLC, Mountain View, CA (US)
Filed on Oct. 17, 2022, as Appl. No. 17/967,704.
Claims priority of provisional application 63/264,640, filed on Nov. 29, 2021.
Claims priority of provisional application 63/264,643, filed on Nov. 29, 2021.
Claims priority of provisional application 63/264,642, filed on Nov. 29, 2021.
Claims priority of provisional application 63/264,641, filed on Nov. 29, 2021.
Prior Publication US 2023/0170053 A1, Jun. 1, 2023
Int. Cl. G16C 10/00 (2019.01); C08J 11/10 (2006.01); C08J 11/16 (2006.01); G16C 20/10 (2019.01); G16C 20/20 (2019.01); G16C 20/40 (2019.01); G16C 20/70 (2019.01); G16C 20/80 (2019.01); G16C 60/00 (2019.01)
CPC C08J 11/16 (2013.01) [C08J 11/10 (2013.01); G16C 10/00 (2019.02); G16C 20/10 (2019.02); G16C 20/20 (2019.02); G16C 20/40 (2019.02); G16C 20/70 (2019.02); G16C 20/80 (2019.02); G16C 60/00 (2019.02); C08J 2367/02 (2013.01); C08J 2367/04 (2013.01); C08J 2467/02 (2013.01); C08J 2467/04 (2013.01)] 20 Claims
OG exemplary drawing
 
1. A computer-implemented method for building a library of ionic-liquid data to facilitate selecting an ionic liquid to use to depolymerize a specific polymer, the computer-implemented method comprising:
identifying a polymer of interest for decomposition;
accessing, for each ionic liquid of a set of ionic liquids, one or more properties corresponding to the polymer of interest, and wherein at least one of the one or more properties of the set of ionic liquids characterizes a reaction between the polymer of interest and the ionic liquid;
accessing, for each ionic liquid of the set of ionic liquids and for each property of the one or more properties, a value of the property using a quantum-mechanical or thermodynamical method;
determining, for each ionic liquid of the set of ionic liquids, a partial or complete bond string and position (BSP) representation of a molecule of the ionic liquid, and wherein the partial or complete BSP representation identifies relative positions of atoms connected by a bond in the molecule;
determining, for each ionic liquid of the set of ionic liquids, an embedded representation of the ionic liquid based on the BSP representation of the molecule of the ionic liquid;
generating a relationship between BSP representations of molecules and at least one of the one or more properties using the embedded representations and the values of the at least one of the one or more properties;
identifying at least one ionic liquid as a prospect for depolymerizing the specific polymer based on the relationship; and
outputting an identification of the at least one ionic liquid.