[Power Up] I. Protein Folding with Coined Szegedy Quantum Walk and II. VQSE

[MQS-mark]

Team Name:

MQS

Project Description:

Project I: Folding of dipeptides with a coined Szegedy quantum walk

Prediction of the torsion angles between amino acids in a peptide/protein with quantum walks as a proof of concept for polynomial quantum advantage.

Project II: Virtual Quantum Subspace Expansion (VQSE)

Implementing a VQSE algorithm, to improve the accuracy of Variational Quantum Eigensolver (VQE) calculations for molecules

Full description of both projects: https://github.com/MQSdk/QHack_Open_Hackathon

Source code:

Project I: https://github.com/MQSdk/QHack_Open_Hackathon/blob/main/Project1_ProteinFolding/szegedy_circuit.py

Project II:

https://github.com/MQSdk/QHack_Open_Hackathon/tree/main/project_2_vqse

Jupyter Notebook: https://github.com/MQSdk/QHack_Open_Hackathon/blob/main/project_2_vqse/potential_energy_curve.ipynb

Resource Estimate:

Project I:

The authors of Qfold reserved 3 hours of usage on a IBM Q Casablanca processor, with a quantum volume of 32. They were able to run 25 so-called ‘jobs’ with β(t) = (0,0) and 20 jobs for 8 arbitrarily chosen dipeptides. Each run consisted of 8192 repetitions of the circuit and an equal number of measurements, what means that for each dipeptide they ran a total of 163840 circuits, and 204800 for β(t) = (0,0) as a baseline.

We want to test our implementation with as many possible structures we can generate and see where we hit the boundary of the available quantum hardware.

Project II:

We want to run the VQSE algorithm with bigger molecules such as LiH, Li2 and N2
It is hard for us to estimate the needed resources and based on publications N2 hits the limit of the available hardware. We would like to see how the computational demand scales with LiH and Li2. So far we have implemented the algorithm for H2, see above in the Jupyter Notebook (https://github.com/MQSdk/QHack_Open_Hackathon/blob/main/project_2_vqse/potential_energy_curve.ipynb)

[glassnotes]

Hi @MQS-mark , thank you for your submission!

[co9olguy]

Thanks for your Power Up Submission @MQS-mark !

To help us keep track of final submissions, we will be closing all of the [Power Up] issues. We ask you to open a new issue for your final submission. Please use this pre-formatted [Entry] Issue template. Note that for the final submission, the Resource Estimate requirement is replaced by a Presentation item.