Method and system for computation of molecular properties via quantum autoencoders

A system, comprising:

• one or more classical hardware processors and a plurality of Quantum Processor Units (QPUs), wherein the one or more classical hardware processors are communicably coupled to the plurality of QPUs by one or more communication interfaces, wherein the one or more classical hardware processors are operatively coupled to at least one memory storing programmed instructions and one or more Input/Output (I/O) interfaces;
• and the plurality of quantum processor units are operatively coupled to the at least one quantum memory, wherein the one or more hardware processors and the plurality of QPUs are configured by the programmed instructions to:
• encode an n-qubit property operator corresponding to a property of a molecule at a geometry received from a user via a user interface, to an n-qubit transformed property operator using a quantum autoencoder;
• compress the n-qubit transformed property operator into a m-qubit compressed property operator by processing a set of Pauli terms comprised in the n-qubit transformed property operator, wherein m is less than n;
• and
• determine a relevant property of the molecule at the geometry based on the m-qubit compressed property operator, and at least one of (i) an initial state and a classical optimizer using a variational quantum eigen solver (VQE), if the n-qubit property operator is a Hamiltonian operator, or (ii) a m-qubit compressed ground state, if the n-qubit property operator represents a molecular property corresponding to the geometry of the molecule.

One or more non-transitory machine-readable information storage mediums comprising one or more instructions which when executed by one or more classical hardware processors and a plurality of Quantum Processor Units (QPUs) cause:

• encoding an n-qubit property operator corresponding to a property of a molecule at a geometry received from a user via a user interface to an n-qubit transformed property operator, using a quantum autoencoder;
• compressing the n-qubit transformed property operator into a m-qubit compressed property operator by processing a set of Pauli terms comprised in the n-qubit transformed property operator, wherein m is less than n;
• and
• determining a relevant property of the molecule at the geometry based on the m-qubit compressed property operator, and at least one of (i) an initial state and a classical optimizer using a variational quantum eigen solver (VQE), if the n-qubit property operator is a Hamiltonian operator, or (ii) a m-qubit compressed ground state, if the n-qubit property operator represents a molecular property corresponding to the geometry of the molecule.