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000910247 005__ 20230123110700.0
000910247 0247_ $$2doi$$a10.1103/PhysRevResearch.4.043013
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000910247 1001_ $$00000-0003-1384-0626$$aIrbäck, Anders$$b0$$eCorresponding author
000910247 245__ $$aFolding lattice proteins with quantum annealing
000910247 260__ $$aCollege Park, MD$$bAPS$$c2022
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000910247 520__ $$aQuantum annealing is a promising approach for obtaining good approximate solutions to difficult optimization problems. Folding a protein sequence into its minimum-energy structure represents such a problem. For testing new algorithms and technologies for this task, the minimal lattice-based [hydrophobic (H) or polar (P) beads] HP model is well suited, as it represents a considerable challenge despite its simplicity. The HP model has favorable interactions between adjacent, not directly bound hydrophobic residues. Here, we develop a novel spin representation for lattice protein folding tailored for quantum annealing. With a distributed encoding onto the lattice, it differs from earlier attempts to fold lattice proteins on quantum annealers, which were based upon chain growth techniques. With our encoding, the Hamiltonian by design has the quadratic structure required for calculations on an Ising-type annealer, without having to introduce any auxiliary spin variables. This property greatly facilitates the study of long chains. The approach is robust to changes in the parameters required to constrain the spin system to chainlike configurations, and performs very well in terms of solution quality. The results are evaluated against existing exact results for HP chains with up to N=30 beads with 100% hit rate, thereby also outperforming classical simulated annealing. In addition, the method allows us to recover the lowest known energies for N=48 and N=64 HP chains, with similar hit rates. These results are obtained by the commonly used hybrid quantum-classical approach. For pure quantum annealing, our method successfully folds an N=14 HP chain. The calculations were performed on a D-Wave Advantage quantum annealer.
000910247 536__ $$0G:(DE-HGF)POF4-5111$$a5111 - Domain-Specific Simulation & Data Life Cycle Labs (SDLs) and Research Groups (POF4-511)$$cPOF4-511$$fPOF IV$$x0
000910247 588__ $$aDataset connected to CrossRef, Journals: juser.fz-juelich.de
000910247 7001_ $$00000-0003-1080-200X$$aKnuthson, Lucas$$b1
000910247 7001_ $$0P:(DE-Juel1)132590$$aMohanty, Sandipan$$b2
000910247 7001_ $$00000-0001-7362-2191$$aPeterson, Carsten$$b3
000910247 773__ $$0PERI:(DE-600)3004165-X$$a10.1103/PhysRevResearch.4.043013$$gVol. 4, no. 4, p. 043013$$n4$$p043013$$tPhysical review research$$v4$$x2643-1564$$y2022
000910247 8564_ $$uhttps://juser.fz-juelich.de/record/910247/files/PhysRevResearch.4.043013.pdf$$yOpenAccess
000910247 8564_ $$uhttps://juser.fz-juelich.de/record/910247/files/folding_quantum_annealing.pdf$$yOpenAccess
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000910247 9141_ $$y2022
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