Quantum Computing for Drug Discovery Challenge at ICCAD 2023

Contest page: https://qccontest.github.io/QC-Contest/

⚪ install

• better prepare a working Linux system, since PySCF CANNOT run on Windows!! :(
  • it's also ok to run on Windows, but must use a pre-calculated ham file like OHhamiltonian.txt
  • and few features are unavailable, no big matter
• create venv (optional)
  • install Miniconda latest
  • conda create -n qs
  • conda activate qs
• install dependencies pip install -r requirements.txt
  • if you have CUDA on Linux, one more cmdline: pip install qiskit-aer-gpu
• test qiskit installation
  • python _tutorial_qiskit_vqe.py
• clone the code & data base git clone https://github.com/qccontest/QC-Contest-Demo
• test demo code runnable
  • python _test_examplecode.py -T 2; this might be very slow, just be patient :(
  • python _test_NoiseModel_and_SystemModel.py

⚪ run the results for submission

• run jupyter notebook run_submission.ipynb

⚪ run development

⚠ for Windows where PySCF is not available, you could only run with a pre-calculated ham file

• python run.py, the ham will be computed by Qiskit-PySCF (Linux only!)
• python run.py -H ham_file to specify an arbitary pre-calculated ham file
  • run the contest ham: python run.py -H txt or python run.py -H QC-Contest-Demo\Hamiltonian\OHhamiltonian.txt
  • run the ChemiQ pre-computed ham: python run.py -H playground\run_chq.ham
    • this ham seems to be inconsist with the Qiskit-PySCF analyzed one, with energy-diff approximately right the value of nuclear_repulsion_energy
    • have no idea about know whether it is a bug or feature :(

• Qiskit
  • tutorial: https://qiskit.org/documentation/tutorials.html
  • doc: https://qiskit.org/documentation/apidoc/index.html
  • algorithms
    • tutorial: https://qiskit.org/ecosystem/algorithms/tutorials/index.html
    • code: https://github.com/Qiskit/qiskit-tutorials/tree/master/tutorials/algorithms
• Qiskit ecosystem
  • index: https://qiskit.org/ecosystem/
  • qiskit-aer: https://github.com/Qiskit/qiskit-aer
  • qiskit-nature-pyscf: https://github.com/qiskit-community/qiskit-nature-pyscf
• base code repo: https://github.com/qccontest/QC-Contest-Demo
• error mitigation: https://qiskit.org/ecosystem/ibm-runtime/tutorials/Error-Suppression-and-Error-Mitigation.html

by Armit 2023/09/05