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Towards Discovery in Chemistry with Quantum Computers II

FOCUS · B01 · ID: 47987

Presentations

  • Quantum Machine-Learning algorithm for Complex Chemical Systems

    ORAL · Invited

    –

    Publication: Quantum Machine Learning for Electronic Structure Calculations"<br>Xia, Rongxin; Kais, Sabre, Nature Comm. 9, 4195 DOI:10.1038/s41467-018-06598-z (2018)<br>"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)<br>"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).<br>"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

    –

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

    –

    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

    –

    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

    –

    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

    –

    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). <br>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 →

  • Approximation of Free Energies with Fluctuation Relations on Quantum Hardware

    ORAL

    –

    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

    –

    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

    –

    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

    –

    Publication: Polaritonic Unitary Coupled Cluster for Quantum Computations, F. Pavošević, J. Flick, J. Phys. Chem.<br>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 →