Quantum computation of molecular geometry via many-body nuclear spin echoes Article Swipe

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Chuanwei Zhang , Amir H. Karamlou , Natalie A. Noll , Justin Provazza , Johannes Bausch , S. Shirobokov , Angela White , Andrew Senior , J. Gross , K. Lee , W. J. Huggins , I. V. Drozdov , Bicheng Ying , Noureldin Yosri , C. Quintana , W. A. Askew , B. Ballard , H. E. Bates , L. Brill , Brett Buchea , Brian Burkett , J. H. Busnaina , Hong Chang , Benjamin Chiaro , Agnetta Y. Cleland , H. Cook , W. Courtney , Sean Demura , Paul Donohoe , A. Dunsworth , Mahmoud Elzouka , Leslie Flores Burgos , Ebrahim Forati , Brooks Foxen , Masaya Fukami , W. Giang , Jeffrey Goeders , José Domingos Guimarães , T. Hadick , Ali Hadjikhani , P. Heu , Oscar Higgott , Reno Hiltermann , J. Hilton , Hsin‐Yuan Huang , Michael Hucka , C. Hudspeth , Chaitanya Joshi , P. Juhas , Robert A. Kaufman , Tanuj Khattar , S. Kim , P. V. Klimov , Bryce Kobrin , John Mark Kreikebaum , R. Kudo , B. Kueffler , Nathan Lacroix , D. Landhuis , Brandon W. Langley , Loïck Le Guevel , Julie G. Ledford , A. Locharla , Aidan Lunt , Alexander Maloney , Pabitra Das , M. Geo Mathews , K. C. Miao , Reza Molavi , C. Neill , M. Newman , Anthony Nguyen , M. Nguyen , Chia-Hung Ni , Logan Oas , Kristoffer Ottosson , Elías Portolés , Orion Pritchard , Matthew J. Reagor , Gareth A. Roberts , Emma Ropes , E. Rossi , Kevin J. Satzinger , M. Schaefer , M. J. Shearn , Noah Shutty , DouglasO. Sobel , R. D. Somma , S. Springer , G. Sterling , Michael D. Taylor , Doǧan A. Timuçin , Huy D. Tran , J. E. Ramirez Vargas , Sergey Vdovichev , J. Waltz , John Watson , T. White , Madison Woodson , Zhengjun Yao ·

YOU? · · 2025 · Open Access · · DOI: https://doi.org/10.48550/arxiv.2510.19550

Quantum-information-inspired experiments in nuclear magnetic resonance spectroscopy may yield a pathway towards determining molecular structure and properties that are otherwise challenging to learn. We measure out-of-time-ordered correlators (OTOCs) [1-4] on two organic molecules suspended in a nematic liquid crystal, and investigate the utility of this data in performing structural learning tasks. We use OTOC measurements to augment molecular dynamics models, and to correct for known approximations in the underlying force fields. We demonstrate the utility of OTOCs in these models by estimating the mean ortho-meta H-H distance of toluene and the mean dihedral angle of 3',5'-dimethylbiphenyl, achieving similar accuracy and precision to independent spectroscopic measurements of both quantities. To ameliorate the apparent exponential classical cost of interpreting the above OTOC data, we simulate the molecular OTOCs on a Willow superconducting quantum processor, using AlphaEvolve-optimized [5] quantum circuits and arbitrary-angle fermionic simulation gates. We implement novel zero-noise extrapolation techniques based on the Pauli pathing model of operator dynamics [6], to repeat the learning experiments with root-mean-square error $0.05$ over all circuits used. Our work highlights a computational protocol to interpret many-body echoes from nuclear magnetic systems using low resource quantum computation.

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Type: preprint
Landing Page: http://arxiv.org/abs/2510.19550
PDF: https://arxiv.org/pdf/2510.19550
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OpenAlex ID: https://openalex.org/W4416247101

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DOI: https://doi.org/10.48550/arxiv.2510.19550

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Title: Quantum computation of molecular geometry via many-body nuclear spin echoes

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Authors: Chuanwei Zhang, Amir H. Karamlou, Natalie A. Noll, Justin Provazza, Johannes Bausch, S. Shirobokov, Angela White, Andrew Senior, J. Gross, K. Lee, W. J. Huggins, I. V. Drozdov, Bicheng Ying, Noureldin Yosri, C. Quintana, W. A. Askew, B. Ballard, H. E. Bates, L. Brill, Brett Buchea, Brian Burkett, J. H. Busnaina, Hong Chang, Benjamin Chiaro, Agnetta Y. Cleland, H. Cook, W. Courtney, Sean Demura, Paul Donohoe, A. Dunsworth, Mahmoud Elzouka, Leslie Flores Burgos, Ebrahim Forati, Brooks Foxen, Masaya Fukami, W. Giang, Jeffrey Goeders, José Domingos Guimarães, T. Hadick, Ali Hadjikhani, P. Heu, Oscar Higgott, Reno Hiltermann, J. Hilton, Hsin‐Yuan Huang, Michael Hucka, C. Hudspeth, Chaitanya Joshi, P. Juhas, Robert A. Kaufman, Tanuj Khattar, S. Kim, P. V. Klimov, Bryce Kobrin, John Mark Kreikebaum, R. Kudo, B. Kueffler, Nathan Lacroix, D. Landhuis, Brandon W. Langley, Loïck Le Guevel, Julie G. Ledford, A. Locharla, Aidan Lunt, Alexander Maloney, Pabitra Das, M. Geo Mathews, K. C. Miao, Reza Molavi, C. Neill, M. Newman, Anthony Nguyen, M. Nguyen, Chia-Hung Ni, Logan Oas, Kristoffer Ottosson, Elías Portolés, Orion Pritchard, Matthew J. Reagor, Gareth A. Roberts, Emma Ropes, E. Rossi, Kevin J. Satzinger, M. Schaefer, M. J. Shearn, Noah Shutty, DouglasO. Sobel, R. D. Somma, S. Springer, G. Sterling, Michael D. Taylor, Doǧan A. Timuçin, Huy D. Tran, J. E. Ramirez Vargas, Sergey Vdovichev, J. Waltz, John Watson, T. White, Madison Woodson, Zhengjun Yao

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