A Variable Neighbourhood Descent Heuristic for Conformational Search Using a Quantum Annealer

Area of Science:

• Computational Chemistry
• Quantum Computing
• Materials Science

Background:

• Determining low-energy molecular conformations is crucial for computational chemistry applications.
• Existing methods face challenges in efficiency and scalability for complex molecular structures.

Purpose of the Study:

• To propose a variable neighborhood search heuristic for efficient molecular conformational search.
• To adapt the method for binary quadratic optimizers and quantum annealers.

Main Methods:

• A variable neighborhood search heuristic is employed, utilizing molecular structure to define search neighborhoods.
• The approach leverages binary quadratic optimizers for conformational searching.
• Flexibility in molecular force field and discretization levels is incorporated.

Main Results:

• The proposed method demonstrates efficient conformational searching.
• The heuristic is adaptable to varying molecular force fields and search space discretizations.
• The approach shows strong suitability for quantum annealing devices.

Conclusions:

• The variable neighborhood search heuristic offers an efficient and flexible approach to molecular conformational discovery.
• The method is well-suited for current and future quantum computing hardware, enabling scalable solutions.