Quantum computation of molecular geometry via many-body nuclear spin echoes
Abstract
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 over all circuits used. Our work highlights a computational protocol to interpret many-body echoes from nuclear magnetic systems using low resource quantum computation.
Keywords
Cite
@article{arxiv.2510.19550,
title = {Quantum computation of molecular geometry via many-body nuclear spin echoes},
author = {C. Zhang and R. G. Cortiñas and A. H. Karamlou and N. Noll and J. Provazza and J. Bausch and S. Shirobokov and A. White and M. Claassen and S. H. Kang and A. W. Senior and N. Tomašev and J. Gross and K. Lee and T. Schuster and W. J. Huggins and H. Celik and A. Greene and B. Kozlovskii and F. J. H. Heras and A. Bengtsson and A. Grajales Dau and I. Drozdov and B. Ying and W. Livingstone and V. Sivak and N. Yosri and C. Quintana and D. Abanin and A. Abbas and R. Acharya and L. Aghababaie Beni and G. Aigeldinger and R. Alcaraz and S. Alcaraz and T. I. Andersen and M. Ansmann and F. Arute and K. Arya and W. Askew and N. Astrakhantsev and J. Atalaya and B. Ballard and J. C. Bardin and H. Bates and M. Bigdeli Karimi and A. Bilmes and S. Bilodeau and F. Borjans and A. Bourassa and J. Bovaird and D. Bowers and L. Brill and P. Brooks and M. Broughton and D. A. Browne and B. Buchea and B. B. Buckley and T. Burger and B. Burkett and J. Busnaina and N. Bushnell and A. Cabrera and J. Campero and H. -S. Chang and S. Chen and Z. Chen and B. Chiaro and L. -Y. Chih and A. Y. Cleland and B. Cochrane and M. Cockrell and J. Cogan and R. Collins and P. Conner and H. Cook and W. Courtney and A. L. Crook and B. Curtin and S. Das and M. Damyanov and D. M. Debroy and L. De Lorenzo and S. Demura and L. B. De Rose and A. Di Paolo and P. Donohoe and A. Dunsworth and V. Ehimhen and A. Eickbusch and A. M. Elbag and L. Ella and M. Elzouka and D. Enriquez and C. Erickson and V. S. Ferreira and M. Flores and L. Flores Burgos and E. Forati and J. Ford and A. G. Fowler and B. Foxen and M. Fukami and A. W. L. Fung and L. Fuste and S. Ganjam and G. Garcia and C. Garrick and R. Gasca and H. Gehring and R. Geiger and É. Genois and W. Giang and C. Gidney and D. Gilboa and J. E. Goeders and E. C. Gonzales and R. Gosula and S. J. de Graaf and D. Graumann and J. Grebel and J. Guerrero and J. D. Guimarães and T. Ha and S. Habegger and T. Hadick and A. Hadjikhani and M. P. Harrigan and S. D. Harrington and J. Hartshorn and S. Heslin and P. Heu and O. Higgott and R. Hiltermann and J. Hilton and H. -Y. Huang and M. Hucka and C. Hudspeth and A. Huff and E. Jeffrey and S. Jevons and Z. Jiang and X. Jin and C. Joshi and P. Juhas and A. Kabel and H. Kang and K. Kang and R. Kaufman and K. Kechedzhi and T. Khattar and M. Khezri and S. Kim and R. King and O. Kiss and P. V. Klimov and C. M. Knaut and B. Kobrin and F. Kostritsa and J. M. Kreikebaum and R. Kudo and B. Kueffler and A. Kumar and V. D. Kurilovich and V. Kutsko and N. Lacroix and D. Landhuis and T. Lange-Dei and B. W. Langley and P. Laptev and K. -M. Lau and L. Le Guevel and J. Ledford and J. Lee and B. J. Lester and W. Leung and L. Li and W. Y. Li and M. Li and A. T. Lill and M. T. Lloyd and A. Locharla and D. Lundahl and A. Lunt and S. Madhuk and A. Maiti and A. Maloney and S. Mandra and L. S. Martin and O. Martin and E. Mascot and P. Masih Das and D. Maslov and M. Mathews and C. Maxfield and J. R. McClean and M. McEwen and S. Meeks and K. C. Miao and R. Molavi and S. Molina and S. Montazeri and C. Neill and M. Newman and A. Nguyen and M. Nguyen and C. -H. Ni and M. Y. Niu and L. Oas and R. Orosco and K. Ottosson and A. Pagano and S. Peek and D. Peterson and A. Pizzuto and E. Portoles and R. Potter and O. Pritchard and M. Qian and A. Ranadive and M. J. Reagor and R. Resnick and D. M. Rhodes and D. Riley and G. Roberts and R. Rodriguez and E. Ropes and E. Rosenberg and E. Rosenfeld and D. Rosenstock and E. Rossi and D. A. Rower and M. S. Rudolph and R. Salazar and K. Sankaragomathi and M. C. Sarihan and K. J. Satzinger and M. Schaefer and S. Schroeder and H. F. Schurkus and A. Shahingohar and M. J. Shearn and A. Shorter and N. Shutty and V. Shvarts and S. Small and W. C. Smith and D. A. Sobel and R. D. Somma and B. Spells and S. Springer and G. Sterling and J. Suchard and A. Szasz and A. Sztein and M. Taylor and J. P. Thiruraman and D. Thor and D. Timucin and E. Tomita and A. Torres and M. M. Torunbalci and H. Tran and A. Vaishnav and J. Vargas and S. Vdovichev and G. Vidal and C. Vollgraff Heidweiller and M. Voorhees and S. Waltman and J. Waltz and S. X. Wang and B. Ware and J. D. Watson and Y. Wei and T. Weidel and T. White and K. Wong and B. W. K. Woo and C. J. Wood and M. Woodson and C. Xing and Z. J. Yao and P. Yeh and J. Yoo and E. Young and G. Young and A. Zalcman and R. Zhang and Y. Zhang and N. Zhu and N. Zobrist and Z. Zou and G. Bortoli and S. Boixo and J. Chen and Y. Chen and M. Devoret and M. Hansen and C. Jones and J. Kelly and P. Kohli and A. Korotkov and E. Lucero and J. Manyika and Y. Matias and A. Megrant and H. Neven and W. D. Oliver and G. Ramachandran and R. Babbush and V. Smelyanskiy and P. Roushan and D. Kafri and R. Sarpong and D. W. Berry and C. Ramanathan and X. Mi and C. Bengs and A. Ajoy and Z. K. Minev and N. C. Rubin and T. E. O'Brien},
journal= {arXiv preprint arXiv:2510.19550},
year = {2025}
}