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1. WO2020221583 - SYSTEM AND METHOD FOR MOLECULAR DESIGN ON A QUANTUM COMPUTER

Publication Number WO/2020/221583
Publication Date 05.11.2020
International Application No. PCT/EP2020/060429
International Filing Date 14.04.2020
IPC
G16C 20/50 2019.01
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50Molecular design, e.g. of drugs
G16C 10/00 2019.01
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
10Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
G06N 10/00 2019.01
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
NCOMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS
10Quantum computers, i.e. computer systems based on quantum-mechanical phenomena
CPC
G06N 10/00
GPHYSICS
06COMPUTING; CALCULATING; COUNTING
NCOMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS
10Quantum computers, i.e. computer systems based on quantum-mechanical phenomena
G16C 10/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
10Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
G16C 20/50
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY [ICT] SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
20Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
50Molecular design, e.g. of drugs
Applicants
  • INTERNATIONAL BUSINESS MACHINES CORPORATION [US]/[US]
  • IBM DEUTSCHLAND GMBH [DE]/[DE] (MG)
Inventors
  • TAVERNELLI, Ivano
  • BARKOUTSOS, Panagiotis
  • WOERNER, Stefan
  • CURIONI, Alessandro
  • GKRITSIS, Fotios
Agents
  • LAUX, Felix
Priority Data
16/397,28129.04.2019US
Publication Language English (EN)
Filing Language English (EN)
Designated States
Title
(EN) SYSTEM AND METHOD FOR MOLECULAR DESIGN ON A QUANTUM COMPUTER
(FR) SYSTÈME ET PROCÉDÉ DE CONCEPTION MOLÉCULAIRE SUR UN ORDINATEUR QUANTIQUE
Abstract
(EN)
A method of designing a molecule for an environment of interest using a quantum computer includes providing a linear superposition of a plurality of molecular species, the plurality of molecular species being initially weighted by equal initial coefficients; determining a lowest-energy quantum state for the superposition of the plurality of molecular species in a vacuum environment and in the environment of interest using a quantum optimization process; calculating a difference in lowest energy states between the vacuum environment and the environment of interest for each molecular species to provide a cost of the superposition of the plurality of molecular species; performing a quantum optimization process to determine a minimum cost for the superposition of the plurality of molecular species and to determine updated coefficients weighting the plurality of molecular species; and identifying the molecule for the environment of interest based on a comparison of the updated coefficients.
(FR)
L'invention concerne un procédé de conception d'une molécule pour un environnement d'intérêt à l'aide d'un ordinateur quantique consistant à fournir une superposition linéaire d'une pluralité d'espèces moléculaires, la pluralité d'espèces moléculaires étant initialement pondérées par des coefficients initiaux égaux; déterminer un état quantique d'énergie la plus basse pour la superposition de la pluralité d'espèces moléculaires dans un environnement sous vide et dans l'environnement d'intérêt à l'aide d'un processus d'optimisation quantique; calculer une différence des états d'énergie la plus basse entre l'environnement sous vide et l'environnement d'intérêt pour chaque espèce moléculaire pour fournir un coût de la superposition de la pluralité d'espèces moléculaires; mettre en oeuvre un processus d'optimisation quantique pour déterminer un coût minimal pour la superposition de la pluralité d'espèces moléculaires et pour déterminer des coefficients mis à jour pondérant la pluralité d'espèces moléculaires; et identifier la molécule pour l'environnement d'intérêt sur la base d'une comparaison des coefficients mis à jour.
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