QuantumFold

I created this project because I've always wanted to learn quantum computing and this hackathon was the perfect opportunity to finally get started! Prior to this, I was a total novice. While I understood the general concepts behind qubits, superposition, etc., I'd never built anything of my own. I've always been intrigued by the protein folding challenge from the Cleveland Clinic because protein folding is an extremely NP hard problem (among other reasons) especially for sequences that are arbitrary and lack a known structural template, i.e. where AlphaFold might fail. Thus, I wondered if quantum computing could help. Using Qiskit, I built an entire frontend and backend application where a given protein sequence is encoded into quantum states, a Hamiltonian represents biochemical interactions and VQE (Variation Quantum Eigensolver) searches for low energy configurations. I even implemented a Streamlit app with which protein folding can be visualized step by step with 3D representations of protein structure and comparison to classical methods. Through this project, I learned about Hamiltonian construction, ansatz circuit design, VQE running, Qiskit primitives management and integration into a full working application. The biggest challenges I overcame were understanding how to render real interactions between proteins into Pauli operators and keeping VQE within the speed limits of a presentation. As a quantum computing novice, the most valuable takeaway from this experience was that more than any reading could provide in a week or two. It also excites me to continue on my learning journey and delve into an actual real world biomedical application.

Built With

• aersimulator
• amazon-web-services
• circuit-drawer
• cobyla
• gcp
• heroku
• ibm-qiskit
• ibm-quantum
• ipykernel
• ipython
• ipywidgets
• jupyter
• linux
• local-file-storage
• macos
• markdown
• matplotlib
• numpy
• pandas
• plotly
• pylatexenc
• python-3.11/3.12
• python-venv
• qiskit-aer
• qiskit-algorithms
• qiskit-ibm-runtime
• quantumcircuit
• scipy
• seaborn
• slsqp
• sparsepauliop
• statevectorestimator
• streamlit
• streamlit-cloud
• twolocal
• vqe
• windows