Developing variational algorithms with parameters optimization for molecular unfolding

• Grant number: 25/00153-9
• Support Opportunities: Scholarships in Brazil - Post-Doctoral
• Start date: June 01, 2025
• End date: May 31, 2028
• Field of knowledge: Physical Sciences and Mathematics - Computer Science
• Principal Investigator: Felipe Fernandes Fanchini
• Grantee: Iann Cunha
• Host Institution: Instituto Israelita de Ensino e Pesquisa Albert Einstein (IIEPAE). São Paulo , SP, Brazil

Abstract

This research project focuses on advancing quantum algorithms to solve combinatorial optimization problems, with a primary application to molecular unfolding-a critical process in protein engineering and drug discovery. The molecular unfolding problem seeks configurations that maximize molecular surface area or internal atomic distances, essential for understanding biological functions. This problem can be formulated as a QUBO optimization problem, which can be transcribed into Hamiltonians for simulations in quantum circuits. Thus, the focus of the work will be to explore quantum algorithms such as VQE, QAOA, and QAA, incorporating contradiabatic terms to improve the performance of these approaches. In addition, optimizers such as DARBO and reinforcement learning techniques will be employed to tune the algorithm parameters, promoting efficient implementations on NISQ devices. This work paves the way for advances in computational physics, chemistry, and biophysics, driving innovation in scientific discovery and technology. (AU)