Methods, systems, and apparatus, including computer programs encoded on computer storage media, for predicting crystal structures. One of the methods includes providing an indication of the one or more molecules; generating a set of crystal structures based on the indication; generating a reliability metric of a machine learning model for generating a property metric for each crystal structure in the set of crystal structures; calculating the property metric for each crystal structure in the set of crystal structures to generate a set of property metrics, by (i) using the machine learning model if the reliability metric for the crystal structure is within a predetermined threshold, and (ii) using a ground truth calculation of the crystal structure if the reliability metric for the crystal structure is not within the predetermined threshold; and taking an action based on the set of crystal structure indications for the one or more molecules, wherein the set of crystal structure indications is based on the set of crystal structures and the set of property metrics.
G16C 20/70 - Machine learning, data mining or chemometrics
G16C 20/00 - Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
A method for machine learning aided modeling of two interacting structures may include: (a) receiving an input structure comprising an interaction region; (b) generating a plurality of candidate structures using a first differentiable machine learning model; (c) docking one or more candidate structures of the plurality of candidate structures at the interaction region of the input structure using a second differentiable machine learning model to predict a docking geometry; (d) ranking the one or more candidate structures of the plurality of candidate structures docked in (c) using a third differentiable machine learning model to predict a score; and (e) backpropagating the score to (i) the first differentiable machine learning model to update the plurality of candidate structures or (ii) the second differentiable machine learning model to update the docking geometry.
A method for machine learning aided modeling of two interacting structures may include: (a) receiving an input structure comprising an interaction region; (b) generating a plurality of candidate structures using a first differentiable machine learning model; (c) docking one or more candidate structures of the plurality of candidate structures at the interaction region of the input structure using a second differentiable machine learning model to predict a docking geometry; (d) ranking the one or more candidate structures of the plurality of candidate structures docked in (c) using a third differentiable machine learning model to predict a score; and (e) backpropagating the score to (i) the first differentiable machine learning model to update the plurality of candidate structures or (ii) the second differentiable machine learning model to update the docking geometry.
A method for machine learning aided modeling of two interacting structures may include: (a) receiving an input structure comprising an interaction region; (b) generating a plurality of candidate structures using a first differentiable machine learning model; (c) docking one or more candidate structures of the plurality of candidate structures at the interaction region of the input structure using a second differentiable machine learning model to predict a docking geometry; (d) ranking the one or more candidate structures of the plurality of candidate structures docked in (c) using a third differentiable machine learning model to predict a score; and (e) backpropagating the score to (i) the first differentiable machine learning model to update the plurality of candidate structures or (ii) the second differentiable machine learning model to update the docking geometry.
G16B 15/30 - Drug targeting using structural dataDocking or binding prediction
G16B 40/00 - ICT specially adapted for biostatisticsICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
G16C 20/70 - Machine learning, data mining or chemometrics
5.
METHODS AND SYSTEMS FOR PREDICTING CHEMICAL REACTION PATHS
A computer-implemented method for determining a reaction path may include: (a) providing an indication of a reactant and at least one of a product or a driving coordinate; (b) providing a set of conformational coordinates, wherein said set of conformational coordinates is on a potential energy surface connecting said reactant and said at least one of said product or said driving coordinate; (c) using a trained model to evaluate an energy or a force at a conformational coordinate of said set of conformation coordinates; (d) determining a reliability metric at said conformational coordinate; and, optionally, (e) evaluating an ab initio energy or an ab initio force at said conformational coordinate.
G16C 20/10 - Analysis or design of chemical reactions, syntheses or processes
G16C 20/00 - Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
G16C 20/70 - Machine learning, data mining or chemometrics
6.
METHODS AND SYSTEMS FOR STUDYING MOLECULE AND PROPERTIES THEREOF
Provided herein is a method for studying molecule and properties thereof, the method comprising: a) obtaining a request comprising an indication of at least one property of a molecule and a corresponding task; b) performing inference on at least one machine learning (ML) model using said indication, the at least one machine learning (ML) model configured to mimic result of said task to generate an inference outcome; c) performing inference reliability test on the inference outcome; i) obtaining task result using the inference outcome in response to a satisfactory inference reliability test; ii) performing said task using said indication to obtain task result in response to a nonsatisfactory inference reliability test; d) outputting said task result.
G16B 40/00 - ICT specially adapted for biostatisticsICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
G16C 20/30 - Prediction of properties of chemical compounds, compositions or mixtures
A method of solving a problem using a digital computer operatively coupled to a non-classical computer may include providing a qubit Hamiltonian in said memory, wherein said qubit Hamiltonian comprises two-qubit coupling interactions on at least two axes; using said one or more computer processors to generate a unitary transformation, wherein said unitary transformation comprises an expression of a first two-qubit coupling interaction on a first axis using a second two-qubit coupling interaction on a second axis, which first axis is orthogonal to said second axis; embedding said qubit Hamiltonian on said non-classical computer; implementing said unitary transformation on said non-classical computer to apply a two-qubit coupling interaction along said first axis; and providing an expected value of said qubit Hamiltonian at an interface of said computer processor, wherein said expected value comprises said solution to said problem.
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable open source and non-open source computer
software featuring quantum computing algorithms, artificial
intelligence, and computational and quantum chemistry
algorithms for use in computational modeling, simulation,
and evaluation of the chemical and biological properties of
molecules, and other materials on quantum computers, or a
hybrid of quantum and non-quantum computers, for use in the
field of research and development in chemistry, physics,
biophysics, bioinformatics, chemoinformatics, energy,
pharmacology, and medicine. Computer software technical support services.
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable open source and non-open source computer software featuring quantum computing algorithms, artificial intelligence, and computational and quantum chemistry algorithms for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials on quantum computers, or a hybrid of quantum and non-quantum computers, for use in the field of research and development in chemistry, physics, biophysics, bioinformatics, chemoinformatics, energy, pharmacology, and medicine Computer software technical support services, namely, installation, updating, maintenance, and troubleshooting of computer software featuring quantum computing algorithms, artificial intelligence, and computational and quantum chemistry algorithms for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials on quantum computers, or a hybrid of quantum and non-quantum computers, for use in the field of research and development in chemistry, physics, biophysics, bioinformatics, chemoinformatics, energy, pharmacology, and medicine.
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Computer software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the field of research and development
in chemistry, physics, biophysics, energy, pharmacology, and
medicine; computer software featuring artificial
intelligence, and computational and quantum chemistry
algorithms, for use in computational modeling, simulation,
and evaluation of the chemical and biological properties of
molecules, and other materials, for use in the design and
discovery of new molecules and materials in the chemical,
pharmaceutical, oil and gas, energy, medical and healthcare
industries. Providing temporary use of non-downloadable cloud-based
software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the field of research and development
in chemistry, physics, biophysics, energy, pharmacology, and
medicine; providing temporary use of non-downloadable
cloud-based software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the design and discovery of new
molecules and materials in the chemical, pharmaceutical, oil
and gas, energy, medical and healthcare industries; software
as a service (saas) provider of non-downloadable cloud-based
software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the field of research and development
in chemistry, physics, biophysics, energy, pharmacology, and
medicine; software as a service (saas) provider of
non-downloadable cloud-based software featuring artificial
intelligence, and computational and quantum chemistry
algorithms, for use in computational modeling, simulation,
and evaluation of the chemical and biological properties of
molecules, and other materials, for use in the design and
discovery of new molecules and materials in the chemical,
pharmaceutical, oil and gas, energy, medical and healthcare
industries; technical support services, namely,
installation, administration, and troubleshooting of
computer software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the field of research and development
in chemistry, physics, biophysics, energy, pharmacology, and
medicine; technical support services, namely, installation,
administration, and troubleshooting of computer software
featuring artificial intelligence, and computational and
quantum chemistry algorithms, for use in computational
modeling, simulation, and evaluation of the chemical and
biological properties of molecules, and other materials, for
use in the design and discovery of new molecules and
materials in the chemical, pharmaceutical, oil and gas,
energy, medical and healthcare industries; technical
consultation services for others using computer software
featuring artificial intelligence, and computational and
quantum chemistry algorithms, for use in computational
modeling, simulation, and evaluation of the chemical and
biological properties of molecules, and other materials, in
the field of research and development in chemistry, physics,
biophysics, energy, pharmacology, and medicine; technical
consultation services for others using computer software
featuring artificial intelligence, and computational and
quantum chemistry algorithms, for use in computational
modeling, simulation, and evaluation of the chemical and
biological properties of molecules, and other materials, in
the design and discovery of new molecules and materials in
the chemical, pharmaceutical, oil and gas, energy, medical
and healthcare industries; technical support services in the
field of software as a service (saas); consulting services
in the field of software as a service (saas).
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Computer software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the field of research and development
in chemistry, physics, biophysics, energy, pharmacology, and
medicine; computer software featuring artificial
intelligence, and computational and quantum chemistry
algorithms, for use in computational modeling, simulation,
and evaluation of the chemical and biological properties of
molecules, and other materials, for use in the design and
discovery of new molecules and materials in the chemical,
pharmaceutical, oil and gas, energy, medical and healthcare
industries. Providing temporary use of non-downloadable cloud-based
software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the field of research and development
in chemistry, physics, biophysics, energy, pharmacology, and
medicine; providing temporary use of non-downloadable
cloud-based software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the design and discovery of new
molecules and materials in the chemical, pharmaceutical, oil
and gas, energy, medical and healthcare industries; software
as a service (SaaS) provider of non-downloadable cloud-based
software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the field of research and development
in chemistry, physics, biophysics, energy, pharmacology, and
medicine; software as a service (SaaS) provider of
non-downloadable cloud-based software featuring artificial
intelligence, and computational and quantum chemistry
algorithms, for use in computational modeling, simulation,
and evaluation of the chemical and biological properties of
molecules, and other materials, for use in the design and
discovery of new molecules and materials in the chemical,
pharmaceutical, oil and gas, energy, medical and healthcare
industries; technical support services, namely,
installation, administration, and troubleshooting of
computer software featuring artificial intelligence, and
computational and quantum chemistry algorithms, for use in
computational modeling, simulation, and evaluation of the
chemical and biological properties of molecules, and other
materials, for use in the field of research and development
in chemistry, physics, biophysics, energy, pharmacology, and
medicine; technical support services, namely, installation,
administration, and troubleshooting of computer software
featuring artificial intelligence, and computational and
quantum chemistry algorithms, for use in computational
modeling, simulation, and evaluation of the chemical and
biological properties of molecules, and other materials, for
use in the design and discovery of new molecules and
materials in the chemical, pharmaceutical, oil and gas,
energy, medical and healthcare industries; technical
consultation services for others using computer software
featuring artificial intelligence, and computational and
quantum chemistry algorithms, for use in computational
modeling, simulation, and evaluation of the chemical and
biological properties of molecules, and other materials, in
the field of research and development in chemistry, physics,
biophysics, energy, pharmacology, and medicine; technical
consultation services for others using computer software
featuring artificial intelligence, and computational and
quantum chemistry algorithms, for use in computational
modeling, simulation, and evaluation of the chemical and
biological properties of molecules, and other materials, in
the design and discovery of new molecules and materials in
the chemical, pharmaceutical, oil and gas, energy, medical
and healthcare industries; technical support services in the
field of software as a service (SaaS); consulting services
in the field of software as a service (SaaS).
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
(1) Downloadable open source and non-open source computer software featuring quantum computing algorithms, artificial intelligence, and computational and quantum chemistry algorithms for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials on quantum computers, or a hybrid of quantum and non-quantum computers, for use in the field of research and development in chemistry, physics, biophysics, bioinformatics, chemoinformatics, energy, pharmacology, and medicine; (1) Computer software technical support services
13.
Methods And Systems For Quantum Computing Enabled Molecular AB Initio Simulations
The present disclosure provides methods and systems for using a hybrid architecture of classical and non-classical (e.g., quantum) computing to compute the quantum mechanical energy and/or electronic structure of a chemical system, as well as to identify stable conformations of a chemical system (e.g., a molecule) and/or to perform an ab initio molecular dynamics calculation or simulation on the chemical system.
G16C 10/00 - Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
G06N 10/00 - Quantum computing, i.e. information processing based on quantum-mechanical phenomena
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable and recorded computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; downloadable and recorded computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries Providing temporary use of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; providing temporary use of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; software as a service (saas) services featuring non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; software as a service (saas) services featuring non-downloadable cloud- based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; technical support services, namely, installation, administration, and troubleshooting of computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; technical support services, namely, installation, administration, and troubleshooting of computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; technical consultation services for others using computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine, namely, computer software consultation; technical consultation services for others using computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries, namely, computer software consultation; technical support services in the field of software as a service (saas), namely, troubleshooting of computer software problems; consulting services in the field of software as a service (saas), namely, computer software consulting
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
Downloadable and recorded computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; downloadable and recorded computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries Providing temporary use of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; providing temporary use of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; software as a service (saas) services featuring non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; software as a service (saas) services featuring non-downloadable cloud- based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; technical support services, namely, installation, administration, and troubleshooting of computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; technical support services, namely, installation, administration, and troubleshooting of computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; technical consultation services for others using computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine, namely, computer software consultation; technical consultation services for others using computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries, namely, computer software consultation; technical support services in the field of software as a service (saas), namely, troubleshooting of computer software problems; consulting services in the field of software as a service (saas), namely, computer software consulting
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
(1) Computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries (1) Providing temporary use of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Providing temporary use of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; Software as a service (SAAS) provider of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Software as a service (SAAS) provider of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; Technical support services, namely, installation, administration, and troubleshooting of computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Technical support services, namely, installation, administration, and troubleshooting of computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; Technical consultation services for others using computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Technical consultation services for others using computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; Technical support services in the field of Software as a service (SAAS); Consulting services in the field of software as a service (SAAS)
09 - Scientific and electric apparatus and instruments
42 - Scientific, technological and industrial services, research and design
Goods & Services
(1) Computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries (1) Providing temporary use of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Providing temporary use of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; Software as a service (SAAS) provider of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Software as a service (SAAS) provider of non-downloadable cloud-based software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; Technical support services, namely, installation, administration, and troubleshooting of computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Technical support services, namely, installation, administration, and troubleshooting of computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, for use in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; Technical consultation services for others using computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, in the field of research and development in chemistry, physics, biophysics, energy, pharmacology, and medicine; Technical consultation services for others using computer software featuring artificial intelligence, and computational and quantum chemistry algorithms, for use in computational modeling, simulation, and evaluation of the chemical and biological properties of molecules, and other materials, in the design and discovery of new molecules and materials in the chemical, pharmaceutical, oil and gas, energy, medical and healthcare industries; Technical support services in the field of Software as a service (SAAS); Consulting services in the field of software as a service (SAAS)
18.
METHODS AND SYSTEMS FOR QUANTUM COMPUTING ENABLED MOLECULAR AB INITIO SIMULATIONS USING QUANTUM-CLASSICAL COMPUTING HARDWARE
The present disclosure provides methods and systems for using a hybrid architecture of quantum and classical computing to compute the quantum mechanical energy and/or electronic structure of a chemical system, as well as to identify stable conformations of a chemical system (e.g., a molecule) and/or to perform an ab initio molecular dynamics calculation or simulation on the chemical system.
G06N 10/00 - Quantum computing, i.e. information processing based on quantum-mechanical phenomena
G16C 20/20 - Identification of molecular entities, parts thereof or of chemical compositions
G16C 10/00 - Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
G16C 20/30 - Prediction of properties of chemical compounds, compositions or mixtures
19.
METHODS AND SYSTEMS FOR QUANTUM COMPUTING ENABLED MOLECULAR AB INITIO SIMULATIONS USING QUANTUM-CLASSICAL COMPUTING HARDWARE
The present disclosure provides methods and systems for using a hybrid architecture of quantum and classical computing to compute the quantum mechanical energy and/or electronic structure of a chemical system, as well as to identify stable conformations of a chemical system (e.g., a molecule) and/or to perform an ab initio molecular dynamics calculation or simulation on the chemical system.
G06N 99/00 - Subject matter not provided for in other groups of this subclass
G16C 10/00 - Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
G16C 20/00 - Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
20.
METHODS AND SYSTEMS FOR QUANTUM COMPUTING ENABLED MOLECULAR AB INITIO SIMULATIONS
The present disclosure provides methods and systems for using a hybrid architecture of classical and non-classical (e.g., quantum) computing to compute the quantum mechanical energy and/or electronic structure of a chemical system, as well as to identify stable conformations of a chemical system (e.g., a molecule) and/or to perform an ab initio molecular dynamics calculation or simulation on the chemical system.
G16B 5/00 - ICT specially adapted for modelling or simulations in systems biology, e.g. gene-regulatory networks, protein interaction networks or metabolic networks
G16B 15/00 - ICT specially adapted for analysing two-dimensional or three-dimensional molecular structures, e.g. structural or functional relations or structure alignment
G16C 10/00 - Computational theoretical chemistry, i.e. ICT specially adapted for theoretical aspects of quantum chemistry, molecular mechanics, molecular dynamics or the like
G16C 20/00 - Chemoinformatics, i.e. ICT specially adapted for the handling of physicochemical or structural data of chemical particles, elements, compounds or mixtures
21.
METHODS AND SYSTEMS FOR STUDYING MOLECULE AND PROPERTIES THEREOF
Provided herein is a method for studying molecule and properties thereof, the method comprising: a) obtaining a request comprising an indication of at least one property of a molecule and a corresponding task; b) performing inference on at least one machine learning (ML) model using said indication, the at least one machine learning (ML) model configured to mimic result of said task to generate an inference outcome; c) performing inference reliability test on the inference outcome; i) obtaining task result using the inference outcome in response to a satisfactory inference reliability test; ii) performing said task using said indication to obtain task result in response to a nonsatisfactory inference reliability test; d) outputting said task result.
G16B 40/00 - ICT specially adapted for biostatisticsICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
G16C 20/30 - Prediction of properties of chemical compounds, compositions or mixtures
A method of solving a problem using a digital computer operatively coupled to a non-classical computer may include providing a qubit Hamiltonian in said memory, wherein said qubit Hamiltonian comprises two-qubit coupling interactions on at least two axes; using said one or more computer processors to generate a unitary transformation, wherein said unitary transformation comprises an expression of a first two-qubit coupling interaction on a first axis using a second two-qubit coupling interaction on a second axis, which first axis is orthogonal to said second axis; embedding said qubit Hamiltonian on said non-classical computer; implementing said unitary transformation on said non-classical computer to apply a two-qubit coupling interaction along said first axis; and providing an expected value of said qubit Hamiltonian at an interface of said computer processor, wherein said expected value comprises said solution to said problem.
