Towards Discovery in Chemistry with Quantum Computers II

Presentations

• Quantum Machine-Learning algorithm for Complex Chemical Systems

  ORAL · Invited

  March 14, 2022, 11:30 AM – March 14, 2022, 12:06 PM

  Publication: Quantum Machine Learning for Electronic Structure Calculations"
  Xia, Rongxin; Kais, Sabre, Nature Comm. 9, 4195 DOI:10.1038/s41467-018-06598-z (2018)
  "Implementation of Quantum Machine Learning for Electronic Structure Calculations of Periodic Systems on Quantum Computing Devices", Sureshbabu, Shree Hari; Sajjan, Manas; Oh, Sangchul; Kais, Sabre, J. Chem. Inf. 61, 2667-2674 (2021)
  "Quantum Machine-Learning for Eigenstate Filtration in Two-Dimensional Materials", Manas Sajjan, Shree Hari Sureshbabu, Sabre Kais, arXiv:2105.09488 (to appear in JACS 2021).
  "Entanglement Classifier in Chemical Reactions", Li, Junxu; Kais, Sabre, Science Advances 5: 5283 (2019)

  Presenters

  • Sabre Kais

    • Purdue University

  Authors

  • Sabre Kais

    • Purdue University

  View abstract →

• Quantum Computational Quantification of Protein-Ligand Interactions

  ORAL

  March 14, 2022, 12:06 PM – March 14, 2022, 12:18 PM

  Publication: Quantum Computational Quantification of Protein-Ligand Interactions
  JJM Kirsopp, C Di Paola, DZ Manrique, M Krompiec, G Greene-Diniz, W Guba, A Meyder, D Wolf, M Strahm, D Muñoz Ramo
  arXiv preprint arXiv:2110.08163

  Presenters

  • Cono Di Paola

    • Cambridge Quantum Computing

  Authors

  • Cono Di Paola

    • Cambridge Quantum Computing

  • Josh J Kirsopp

    • Cambridge Quantum Computing

  • David Zsolt Manrique

    • Cambridge Quantum Computing

  • Michal Krompiec

    • Cambridge Quantum Computing

  • Gabriel Greene-Diniz

    • Cambridge Quantum Computing

  • Wolfgang Guba

    • Roche Pharmaceutical Research & Early Development

  • Agnes Meyder

    • Roche Pharmaceutical Research & Early Development

  • Detlef Wolf

    • Roche Pharmaceutical Research & Early Development

  • Martin Strahm

    • Roche Pharmaceutical Research & Early Development

  • David Munoz Ramo

    • Cambridge Quantum Computing Ltd., Cambridge CB2 1UB, United Kingdom
    • Cambridge Quantum Computing

  View abstract →

• Towards the Simulation of Large Scale Protein-Ligand Interactions on NISQ-era Quantum Computers

  ORAL

  March 14, 2022, 12:18 PM – March 14, 2022, 12:30 PM

  Publication: https://arxiv.org/pdf/2110.01589

  Presenters

  • Michael Streif

    • Boehringer Ingelheim

  Authors

  • Michael Streif

    • Boehringer Ingelheim

  • Fionn D Malone

    • QC Ware Corporation

  • Robert M Parrish

    • QC Ware Corporation

  • Alicia R Welden

    • QC Ware Corporation

  • Thomas Fox

    • Boehringer Ingelheim

  • Matthias Degroote

    • Boehringer Ingelheim

  • Elica Kyoseva

    • Boehringer Ingelheim

  • Nikolaj Moll

    • Boehringer Ingelheim

  • Raffaele Santagati

    • Boehringer Ingelheim

  View abstract →

• Peptide Design with Quantum Approximate Optimization Algorithm

  ORAL

  March 14, 2022, 12:30 PM – March 14, 2022, 12:42 PM

  Presenters

  • Alexey Galda

    • Menten AI
    • University of Chicago
    • Menten AI, Inc.

  Authors

  • Alexey Galda

    • Menten AI
    • University of Chicago
    • Menten AI, Inc.

  • Vikram K Mulligan

    • Center for Computational Biology, Flatiron Institute
    • Flatiron Institute

  • Ian MacCormack

    • Menten AI

  • Gavin E Crooks

    • Menten AI

  • Hans Melo

    • Menten AI

  View abstract →

• Designing new peptide and protein therapeutics using adiabatic quantum annealers

  ORAL

  March 14, 2022, 12:42 PM – March 14, 2022, 12:54 PM

  Publication: Mulligan VK, Merritt, HI, Slocum S, Weitzner BD, Wakins AM, Renfrew PD, Pelissier C, Arora PS, and Bonneau R. 2019. Designing Peptides on a Quantum Computer. bioRxiv preprint. doi: 10.1101/752485.

  Presenters

  • Vikram K Mulligan

    • Center for Computational Biology, Flatiron Institute
    • Flatiron Institute

  Authors

  • Vikram K Mulligan

    • Center for Computational Biology, Flatiron Institute
    • Flatiron Institute

  • Hans Melo

    • Menten AI

  • Haley I Merritt

    • Dept. of Chemistry, New York University

  • Michael Sawaya

    • UCLA-DOE Molecular Biology Institute

  • Stewart Slocum

    • Department of Computer Science, Johns Hopkins University

  • Brian Weitzner

    • Outpace Bio

  • Andrew Watkins

    • Prescient Design

  • P. Douglas Renfrew

    • Center for Computational Biology, Flatiron Institute

  • Craig Pelissier

    • Goddard Space Flight Center, National Aeronautics and Space Administration

  • Todd Yeates

    • Dept. of Chemistry & Biochemistry, University of California Los Angeles

  • Paramjit Arora

    • Dept. of Chemistry, New York University

  • Richard Bonneau

    • Center for Computational Biology, Flatiron Institute; Prescient Design

  • Mohit Pandey

    • Menten AI

  • Alexey Galda

    • Menten AI
    • University of Chicago
    • Menten AI, Inc.

  View abstract →

• Applications of quantum annealers in chemistry and materials science

  ORAL · Invited

  March 14, 2022, 12:54 PM – March 14, 2022, 1:30 PM

  Publication: Ilaria SIloi, Virginia Carnevali, Bibek Pokharel, M. Fornari, R. Di Felice, "Investigating the Chinese Postman Problem on a Quantum Annealer", Quantum Machine Intelligence 3, 3 (2021).
  Virginia Carnevali, Ilaria Siloi, R. Di Felice, M. Fornari, "Vacancies in graphene: an application of adiabatic quantum optimization", Phys. Chem. Chem. Phys. 22, 27332-27337 (2020). DOI: doi.org/10.1039/D0CP04037A.

  Presenters

  • Rosa DiFelice

    • University of Southern California
    • Univ of Southern California

  Authors

  • Rosa DiFelice

    • University of Southern California
    • Univ of Southern California

  • Ilaria Siloi

    • University of Southern California

  • Virginia Carnevali

    • Central Michigan University

  • Hoa Trinh

    • University of Southern California

  • Marco Fornari

    • Central Michigan Univ
    • Central Michigan University

  View abstract →

• Genetic Expression Programming for Quantum Chemistry on Quantum Computers

  ORAL

  March 14, 2022, 1:30 PM – March 14, 2022, 1:42 PM

  Presenters

  • Gonzalo Alvarez

    • Oak Ridge National Lab

  Authors

  • Gonzalo Alvarez

    • Oak Ridge National Lab

  • Jacek Jakowski

    • Oak Ridge National Lab

  • Stephan Irle

    • Oak Ridge National Laboratory
    • Oak Ridge National Lab

  View abstract →

• Approximation of Free Energies with Fluctuation Relations on Quantum Hardware

  ORAL

  March 14, 2022, 1:42 PM – March 14, 2022, 1:54 PM

  Publication: Computing Free Energies with Fluctuation Relations on Quantum Computers, arXiv:2103.09846v2

  Presenters

  • Diyi Liu

    • University of Minnesota, Twin Cities

  Authors

  • Diyi Liu

    • University of Minnesota, Twin Cities

  • Katherine Klymko

    • Lawrence Berkeley National Laboratory

  • Lindsay Bassman

    • Lawrence Berkeley Lab
    • Lawrence Berkeley National Laboratory

  • Norm M Tubman

    • University of California, Berkeley
    • NASA Ames Research Center

  • Wibe(Bert) A de Jong

    • Lawrence Berkeley National Lab

  View abstract →

• Theory of Real Time Krylov Subspace Diagonalization for Quantum Computing Algorithms

  ORAL

  March 14, 2022, 1:54 PM – March 14, 2022, 2:06 PM

  Publication: Theory of Real Time Krylov Subspace Diagonalization for Quantum Computing Algorithms (In Preparation)

  Presenters

  • Yizhi Shen

    • Massachusetts Institute of Technology

  Authors

  • Yizhi Shen

    • Massachusetts Institute of Technology

  • Norm M Tubman

    • University of California, Berkeley
    • NASA Ames Research Center

  • Katherine Klymko

    • Lawrence Berkeley National Laboratory

  • James Sud

    • NASA Ames Research Center
    • NASA

  View abstract →

• Benchmarking the performance of variational quantum eigensolvers (VQE) applied to the HCN molecule.

  ORAL

  March 14, 2022, 2:06 PM – March 14, 2022, 2:18 PM

  Publication: P. Lolur, M. Rahm, M. Skogh, L. García-Álvarez, and G. Wendin, AIP Conf. Proc. 2362, 030005 (2021)

  Presenters

  • Goran Wendin

    • Chalmers University of Technology, SE 41296 Gothenburg, Sweden

  Authors

  • Goran Wendin

    • Chalmers University of Technology, SE 41296 Gothenburg, Sweden

  • Andrew Tranter

    • Cambridge Quantum Computing Ltd., Cambridge CB2 1UB, United Kingdom

  • David Munoz Ramo

    • Cambridge Quantum Computing Ltd., Cambridge CB2 1UB, United Kingdom
    • Cambridge Quantum Computing

  • Ross Duncan

    • Cambridge Quantum Computing Ltd., Cambridge CB2 1UB, United Kingdom

  • Phalgun Lolur

    • a. Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Gothenburg, Sweden
    • Chalmers University of Technology, SE-41296 Gothenburg, Sweden

  • Mårten Skogh

    • a.Department of Chemistry and Chemical Engineering, Chalmers University of Technology, Gothenburg, Sweden b.Data Science & Modelling, Pharmaceutical Science, R&D, AstraZeneca
    • Data Science & Modelling, Pharmaceutical Science, R&D, AstraZeneca, Gothenburg, Sweden

  • Martin Rahm

    • Chalmers University of Technology, SE-41296 Gothenburg, Sweden

  View abstract →

• Polaritonic Unitary Coupled Cluster for Quantum Computations

  ORAL

  March 14, 2022, 2:18 PM – March 14, 2022, 2:30 PM

  Publication: Polaritonic Unitary Coupled Cluster for Quantum Computations, F. Pavošević, J. Flick, J. Phys. Chem.
  Lett. 12, 9100 (2021)

  Presenters

  • Fabijan Pavosevic

    • Flatiron Institute

  Authors

  • Fabijan Pavosevic

    • Flatiron Institute

  • Johannes Flick

    • Flatiron Institute, Center for Computational Quantum Physics
    • Simons Foundation

  View abstract →