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Analysis

1.20220208310ADAPTING A RECIPE
US 30.06.2022
Int.Class G16C 20/10
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
10Analysis or design of chemical reactions, syntheses or processes
Appl.No 17606122 Applicant BSH Hausgeraete GmbH Inventor Daniel Gerber

A recipe contains at least one instruction for preparing an assigned quantity of at least one ingredient, in order to prepare a dish. A method for adapting the recipe includes the following steps: registering the at least one ingredient; determining a food chemical function of the ingredient; replacing the ingredient in the recipe with an alternative ingredient; and adapting the recipe such that the food chemical function that has been determined is fulfilled by at least one ingredient of the recipe.

2.20220207213Adhesive Selection Method, Adhesion Complex, and Production Method for Adhesion Complex
US 30.06.2022
Int.Class G06F 30/23
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
30Computer-aided design
20Design optimisation, verification or simulation
23using finite element methods or finite difference methods
Appl.No 17614510 Applicant Sika Hamatite Co., LTD. Inventor Megumi Abe

In an adhesive selection method, test data is acquired by subjecting an adhesion complex, obtained by integrally bonding one material and an other material that are heterogeneous using an adhesive, to a shear test, in which a tensile shear load is applied to the adhesion complex in a direction that causes shear deformation in the adhesive, until adhesive failure takes place. Based on the test data, a plurality of two- or three-dimensional FEM analysis models of the adhesion complex with varied adhesives are constructed. On each of the analysis models, a simulation is performed in which a tensile shear load is applied. Based on the stresses and locations of the stresses generated in each of the analysis models in the course of the, the adhesive for binding one member made of the one material and the other member made of the other material is selected from among the adhesives.

3.WO/2022/136180COMPUTER-IMPLEMENTED METHODS FOR TRAINING A NEURAL NETWORK DEVICE AND CORRESPONDING METHODS FOR GENERATING A FRAGRANCE OR FLAVOR COMPOSITIONS
WO 30.06.2022
Int.Class G16C 60/00
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
CCOMPUTATIONAL CHEMISTRY; CHEMOINFORMATICS; COMPUTATIONAL MATERIALS SCIENCE
60Computational materials science, i.e. ICT specially adapted for investigating the physical or chemical properties of materials or phenomena associated with their design, synthesis, processing, characterisation or utilisation
Appl.No PCT/EP2021/086591 Applicant FIRMENICH SA Inventor GODIN, Guillaume
The computer-implemented method (100) for training an autoencoder neural network or generative adversarial network device to generate indeterministic and realistic digital representations of new fragrance or flavor ingredient compositions to be compounded, comprises the steps of: - providing (105) an original set of exemplar fragrance or flavor composition digital identifiers, said exemplar fragrance or flavor composition digital identifiers being representative of materialized fragrance or flavor compositions comprising at least two distinct ingredients and - training (110) an autoencoder device or generative adversarial network device using the original set of exemplar fragrance or flavor composition digital identifiers to generate a fragrance or flavor composition generative model trained to generate new fragrance or flavor ingredient compositions, comprising at least two distinct ingredients, to be compounded. The trained autoencoder device or generative adversarial network device can be used to generate new fragrance or flavor ingredient compositions.
4.20220208311SYSTEM FOR DETERMINING FEATURE OF ACRYLONITRILE BUTADIENE STYRENE USING ARTIFICIAL INTELLECTUAL AND OPERATION METHOD THEREOF
US 30.06.2022
Int.Class G16C 20/70
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
70Machine learning, data mining or chemometrics
Appl.No 17562589 Applicant DAEJIN ADVANCED MATERIALS Inc. Inventor Gwan Yeong KIM

A system for estimating a property of a mixed material including acrylonitrile butadiene styrene (ABS) is provided. The system includes a server for analyzing data using a machine learning model, a user terminal for receiving an input of a user and transmitting the input to the server, and a data collection unit for collecting data.

5.WO/2022/136654FORMULATION GENERATION
WO 30.06.2022
Int.Class G16C 20/10
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
10Analysis or design of chemical reactions, syntheses or processes
Appl.No PCT/EP2021/087521 Applicant BASF SE Inventor YANG, Zhe Xiong
A computer implemented method for generating synthesis specifications comprising the steps of providing to a computer processor via a communication interface a proposed target application property of the new synthesis specification;providing to the computer processor via the communication interface a data driven model, parametrized based on historical synthesis specifications comprising historical list of components, historical amounts for each of the components and historical target criteria,determining via the computer processor a target synthesis specification based on the data driven model and the target application property providing to an output unit via the communication interface the target synthesis specification, comprising a list of target components and the amount of each of the components.
6.WO/2022/137179METHODS, MEDIUMS, AND SYSTEMS FOR STORING AND RETRIEVING CHROMATOGRAPHY DATA
WO 30.06.2022
Int.Class G16C 20/90
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
90Programming languages; Computing architectures; Database systems; Data warehousing
Appl.No PCT/IB2021/062209 Applicant WATERS TECHNOLOGIES IRELAND LIMITED Inventor JENSEN, Chris
Exemplary embodiments provide methods, mediums, and systems for providing services and systems for managing data in a chromatography data processing environment. The system may implement one or more autonomous services that read encoded data and decode the data for use by one or more applications. To communicate with the autonomous services, the autonomous services may expose endpoints accessible to requesting applications. For instance, the endpoints may apply decoders to read a stream of data generated by a chromatography instrument. Each of the decoders may be configured to read different configurations of data (e.g., to parse the stream based on the way that the instrument encodes the stream). Accordingly, the acquired data from many different instruments can be stored in a centralized repository, and may be accessed by any authorized application through the endpoints. The data processing environment therefore serves as a single access point for many different types of data.
7.20220208312AUGMENTED REALITY LEWIS STRUCTURE EXPLORER
US 30.06.2022
Int.Class G16C 20/80
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
80Data visualisation
Appl.No 17563297 Applicant JULIA ENGLISH WINTER Inventor JULIA ENGLISH WINTER

An augmented reality Lewis structure explorer including a set of chemical pieces to be used to form representations of chemical structures is provided. The set of chemical pieces includes a first plurality of atom pieces and a second plurality of chemical bond pieces. Each atom piece represents an atom, while each chemical bond piece represents a chemical bond. The Lewis structure explorer also includes one or more video cameras configured to view a target area, a display, and a computer device in communication with the one or more video cameras and the display. The computer device is configured to recognize atom pieces and chemical bond pieces placed within the target area. The computer device is also configured to recognize chemical bonds when a selected chemical bond piece is placed between two atom pieces. The computer device further configured to render recognized atom pieces and chemical bond pieces on the display.

8.WO/2022/135121MOLECULAR GRAPH REPRESENTATION LEARNING METHOD BASED ON CONTRASTIVE LEARNING
WO 30.06.2022
Int.Class G16C 20/70
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
70Machine learning, data mining or chemometrics
Appl.No PCT/CN2021/135524 Applicant ZHEJIANG UNIVERSITY Inventor CHEN, Huajun
A molecular graph representation learning method based on comparison learning, comprising: obtaining the molecular fingerprint representation of each molecule, and calculating the similarity between every two molecular fingerprints; collecting full amount of chemical functional group information, and matching, for each atom in the molecule, a corresponding functional group; modeling a molecular graph by using a heterogeneous graph; mapping the molecules to a feature space by means of an aggregation function by using the representation of each atom in RGCN encoding molecules in a structure-aware molecular encoder and the representation of functional groups to which the atoms belong, so as to obtain feature representation having structure awareness; selecting positive and negative samples according to the fingerprint similarity between the molecules, for contrastive learning in the feature space; and training a large sample molecular data set by using a contrastive learning method, to obtain a molecular encoder having structure awareness to be applied to a prediction task of downstream molecular attributes. The described method helps to capture richer molecular structure information, and solves the problem of molecular attribute prediction.
9.WO/2022/137969INFORMATION PROCESSING DEVICE, INFORMATION PROCESSING METHOD, AND INFORMATION PROCESSING PROGRAM
WO 30.06.2022
Int.Class G16C 20/50
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
Appl.No PCT/JP2021/043215 Applicant FUJIFILM CORPORATION Inventor YARIMIZU, Hirokazu
This information processing device: performs a control to display on a display device the structure of the chemical substance of an object to be processed, and a first index value indicating the function or structure of said chemical substance; accepts an operation to change the structure of the chemical substance displayed on the display device; performs a control to display on the display device the structure of the chemical substance after the change operation, and a second index value indicating the function or structure of the chemical substance after the change operation; and, when there is a partial structure that contributes to the change in value from the first index value to the second index value in the chemical substance after the change operation, performs a control to highlight the display of said partial structure.
10.WO/2022/137968INFORMATION PROCESSING DEVICE, INFORMATION PROCESSING METHOD, AND INFORMATION PROCESSING PROGRAM
WO 30.06.2022
Int.Class G16C 20/64
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
60In silico combinatorial chemistry
64Screening of libraries
Appl.No PCT/JP2021/043214 Applicant FUJIFILM CORPORATION Inventor YARIMIZU, Hirokazu
This information processing device: performs a first search, in structure data representing the structure of a chemical substance to be tested, to search for partial structures included in partial structure data in which partial structures of the chemical substance and index values representing the performance or structure of these partial structures are associated; performs a second search to search for chemical substances that include the partial structures extracted by the first search, the second search performed in past data in which the structure of chemical substances and index values representing the performance or structure of the chemical substances and obtained through experimentation are associated; derives, on the basis of the total number of chemical substances extracted by the second search and the index values corresponding to those chemical substances, the reliability of the index values of the partial structures; and applies control to display, on a display device, the partial structures extracted by the first search and the reliability of those partial structures.