Search for candidate molecules using quantum or thermodynamical simulations and autoencoder

Abstract

Computer-implemented methods may include identifying a polymer for decomposition. The method may further include accessing, for an ionic liquid, one or more properties corresponding to the polymer. One or more properties may characterize a reaction between the polymer and the ionic liquid. The method may also include accessing a value of the property using a quantum-mechanical or thermodynamical method. The method may include determining a bond string and position (BSP) representation of a molecule of the ionic liquid. The method may further include determining an embedded representation of the ionic liquid based on the BSP representation. In addition, the method may include generating a relationship between BSP representations of molecules and the one or more properties. The method may also include identifying an ionic liquid as a prospect for depolymerizing the specific polymer based on the relationship. The method may include outputting an identification of the ionic liquid.

What is claimed is: 
     
       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. 
 
     
     
       2. The computer-implemented method of  claim 1 , wherein the quantum-mechanical or thermodynamical method uses the Conductor-like Screening Model for Realistic Solvents (COSMO-RS) method for predicting chemical potentials of species in solution. 
     
     
       3. The computer-implemented method of  claim 1 , further comprising:
 generating a data store that includes, for each ionic liquid of a plurality of ionic liquids, an entry that associates the ionic liquid with a corresponding value of each of the one or more properties, wherein the corresponding values are determined by using the relationship, and wherein the at least one ionic liquid is generated by analyzing the entries in the data store. 
 
     
     
       4. The computer-implemented method of  claim 1 , wherein the one or more properties include a mixing enthalpy associated with the ionic liquid and the particular polymer. 
     
     
       5. The computer-implemented method of  claim 1 , wherein the one or more properties include an activity coefficient associated with the ionic liquid and the particular polymer. 
     
     
       6. The computer-implemented method of  claim 1 , wherein the one or more properties include a viscosity of the ionic liquid. 
     
     
       7. The computer-implemented method of  claim 1 , further comprising:
 identifying a particular BSP representation using the relationship; 
 identifying a particular ionic liquid based on the particular BSP representation; 
 accessing, for each of the one or more properties, a value of the property for the particular ionic liquid that was identified via a laboratory experiment performed using the particular ionic liquid; and 
 updating the relationship based on the value and the particular BSP representation; 
 wherein the at least one ionic liquid was identified as a prospect for depolymerizing the specific polymer using the updated relationship. 
 
     
     
       8. The computer-implemented method of  claim 1 , further comprising:
 accessing, for each ionic liquid of the set of ionic liquids, a value of another property using a same or different quantum-mechanical simulation; 
 generating another relationship between the BSP representations of molecules and the other property using the embedded representations and the values of the other property; and 
 wherein the identification of the at least one ionic liquid as a prospect for depolymerizing the specific polymer is further based on the other relationship. 
 
     
     
       9. A system comprising:
 one or more data processors; and 
 a non-transitory computer readable storage medium containing instructions which, when executed on the one or more data processors, cause the one or more data processors to perform a 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. 
 
 
     
     
       10. The system of  claim 9 , wherein the quantum-mechanical or thermodynamical method uses the Conductor-like Screening Model for Realistic Solvents (COSMO-RS) method for predicting chemical potentials of species in solution. 
     
     
       11. The system of  claim 9 , the method further comprising:
 generating a data store that includes, for each ionic liquid of a plurality of ionic liquids, an entry that associates the ionic liquid with a corresponding value of each of the one or more properties, wherein the corresponding values are determined by using the relationship, and wherein the at least one ionic liquid is generated by analyzing the entries in the data store. 
 
     
     
       12. The system of  claim 9 , wherein the one or more properties include a mixing enthalpy associated with the ionic liquid and the particular polymer. 
     
     
       13. The system of  claim 9 , wherein the one or more properties include an activity coefficient associated with the ionic liquid and the particular polymer. 
     
     
       14. The system of  claim 9 , wherein the one or more properties include a viscosity of the ionic liquid. 
     
     
       15. The system of  claim 9 , the method further comprising:
 identifying a particular BSP representation using the relationship; 
 identifying a particular ionic liquid based on the particular BSP representation; 
 accessing, for each of the one or more properties, a value of the property for the particular ionic liquid that was identified via a laboratory experiment performed using the particular ionic liquid; and 
 updating the relationship based on the value and the particular BSP representation; 
 wherein the at least one ionic liquid was identified as a prospect for depolymerizing the specific polymer using the updated relationship. 
 
     
     
       16. The system of  claim 9 , the method further comprising:
 accessing, for each ionic liquid of the set of ionic liquids, a value of another property using a same or different quantum-mechanical simulation; 
 generating another relationship between the BSP representations of molecules and the other property using the embedded representations and the values of the other property; and 
 wherein the identification of the at least one ionic liquid as a prospect for depolymerizing the specific polymer is further based on the other relationship. 
 
     
     
       17. A computer-program product tangibly embodied in a non-transitory machine-readable storage medium, including instructions configured to cause one or more data processors to perform a 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. 
 
     
     
       18. The computer-program product of  claim 17 , wherein the quantum-mechanical or thermodynamical method uses the Conductor-like Screening Model for Realistic Solvents (COSMO-RS) method for predicting chemical potentials of species in solution. 
     
     
       19. The computer-program product of  claim 17 , the method further comprising:
 generating a data store that includes, for each ionic liquid of a plurality of ionic liquids, an entry that associates the ionic liquid with a corresponding value of each of the one or more properties, wherein the corresponding values are determined by using the relationship, and wherein the at least one ionic liquid is generated by analyzing the entries in the data store. 
 
     
     
       20. The computer-program product of  claim 17 , wherein the one or more properties include a mixing enthalpy associated with the ionic liquid and the particular polymer.