Folding lattice proteins with quantum annealing

TL;DR

This paper introduces a novel quantum annealing approach for lattice protein folding using a spin representation that simplifies the Hamiltonian, enabling efficient folding of longer chains and outperforming classical methods in solution quality.

Contribution

A new spin encoding for lattice protein folding tailored for quantum annealing that improves solution quality and scalability without auxiliary spins.

Findings

Achieved 100% hit rate for N=30 chains

Recovered lowest known energies for N=48 and N=64 chains

Successfully folded N=14 chain using pure quantum annealing

Abstract

Quantum annealing is a promising approach for obtaining good approximate solutions to difficult optimization problems. Folding a protein sequence into its minimum-energy structure represents such a problem. For testing new algorithms and technologies for this task, the minimal lattice-based HP model is well suited, as it represents a considerable challenge despite its simplicity. The HP model has favorable interactions between adjacent, not directly bound hydrophobic residues. Here, we develop a novel spin representation for lattice protein folding tailored for quantum annealing. With a distributed encoding onto the lattice, it differs from earlier attempts to fold lattice proteins on quantum annealers, which were based upon chain growth techniques. With our encoding, the Hamiltonian by design has the quadratic structure required for calculations on an Ising-type annealer, without having to introduce any auxiliary spin variables. This property greatly facilitates the study of long chains. The approach is robust to changes in the parameters required to constrain the spin system to chain-like configurations, and performs very well in terms of solution quality. The results are evaluated against existing exact results for HP chains with up to $N=30$ beads with 100% hit rate, thereby also outperforming classical simulated annealing. In addition, the method allows us to recover the lowest known energies for $N=48$ and $N=64$ HP chains, with similar hit rates. These results are obtained by the commonly used hybrid quantum-classical approach. For pure quantum annealing, our method successfully folds an $N=14$ HP chain. The calculations were performed on a D-Wave Advantage quantum annealer.