US 12,033,728 B2
Simulating electronic structure with quantum annealing devices and artificial neural networks
Florian Neukart, San Francisco, CA (US); Michael Streif, San Francisco, CA (US); David Von Dollen, San Francisco, CA (US); Tanja Graf, Braunschweig (DE); Thomas Schladt, Braunschweig (DE); Arne-Christian Voigt, Wolfsburg (DE); and Jonathan Edward Mueller, Wolfsburg (DE)
Assigned to VOLKSWAGEN AKTIENGESELLSCHAFT, Wolfsburg (DE)
Filed by VOLKSWAGEN AKTIENGESELLSCHAFT, Wolfsburg (DE)
Filed on Jun. 21, 2023, as Appl. No. 18/212,646.
Application 18/212,646 is a continuation of application No. 16/810,483, filed on Mar. 5, 2020, granted, now 11,776,666.
Claims priority of provisional application 62/814,904, filed on Mar. 7, 2019.
Prior Publication US 2024/0071576 A1, Feb. 29, 2024
Int. Cl. G06G 7/48 (2006.01); G06F 30/20 (2020.01); G06N 3/04 (2023.01); G06N 3/08 (2023.01); G06N 10/00 (2022.01); G16C 20/30 (2019.01); G16C 20/70 (2019.01)
CPC G16C 20/30 (2019.02) [G06F 30/20 (2020.01); G06N 3/04 (2013.01); G06N 3/08 (2013.01); G06N 10/00 (2019.01); G16C 20/70 (2019.02)] 21 Claims
OG exemplary drawing
 
1. A method for predicting electronic structural information of a molecule, the method comprising:
generating quantum simulation results for the molecule based on a quantum simulation of an electronic structure of the molecule, wherein the quantum simulation of the electronic structure of the molecule is performed with one or more quantum processing units (QPUs);
creating an input vector comprising data field values derived from the quantum simulation results for the molecule; and
applying an electronic structural information prediction model to generate, based at least in part on the input vector, predicted electronic structural information for the molecule, wherein the electronic structural information prediction model is trained with training data instances corresponding to other types of molecules than said molecule, wherein a training data instance in the training data instances includes (a) a second quantum simulation result of a second electronic structure of a second molecule generated with a quantum computer and (b) a classical computing result of the second electronic structure of the second molecule generated with a classic computer.