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Analysis

1 / 3,806
1.20250364090IMPLICITLY GUIDED GENERATION BY MATCHING DATA POINTS
US - 27.11.2025
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 19216601 Applicant Genentech, Inc. Inventor Pedro Henrique OLIVEIRA-PINHEIRO

An input molecule exhibiting a value for one or more properties may be identified. A molecule design computation model may be applied to generate one or more output molecule exhibiting a different value for the one or more properties than the input molecule. The molecule design computation model may generate the one or more output molecules by at least encoding the input molecule to generate an embedding of the input molecule, and decoding the embedding of the input molecule to generate the one or more output molecules. In some cases, the molecule design computation model may generate the one or more output molecules by denoising an input molecule while conditioned on the input molecule. In some cases, the molecule design computation model may operate on a joint representation of the input molecule that combines a linear and a three-dimensional representation of the input molecule.

2.20250364091ITERATIVE TRAINING WITH PSEUDO-MATCHED MOLECULE PAIRS FOR MACHINE LEARNING ENABLED ENHANCEMENT OF MOLECULAR PROPERTIES
US - 27.11.2025
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 19216628 Applicant Genentech, Inc. Inventor Aya Abdelsalam Attia Abdelsalam ISMAIL

An input molecule exhibiting a value for one or more properties may be identified. A molecule design computation model may be applied to generate one or more output molecule exhibiting a different value for the one or more properties than the input molecule. The molecule design computation model may generate the one or more output molecules by at least encoding the input molecule to generate an embedding of the input molecule, and decoding the embedding of the input molecule to generate the one or more output molecules. In some cases, the molecule design computation model may generate the one or more output molecules by denoising an input molecule while conditioned on the input molecule. In some cases, the molecule design computation model may operate on a joint representation of the input molecule that combines a linear and a three-dimensional representation of the input molecule.

3.20250364089MACHINE LEARNING ENABLED ENHANCEMENT OF MOLECULAR PROPERTIES
US - 27.11.2025
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 19216541 Applicant Genentech, Inc. Inventor Vladimir GLIGORIJEVIC

An input molecule exhibiting a value for one or more properties may be identified. A molecule design computation model may be applied to generate one or more output molecule exhibiting a different value for the one or more properties than the input molecule. The molecule design computation model may generate the one or more output molecules by at least encoding the input molecule to generate an embedding of the input molecule, and decoding the embedding of the input molecule to generate the one or more output molecules. In some cases, the molecule design computation model may generate the one or more output molecules by denoising an input molecule while conditioned on the input molecule. In some cases, the molecule design computation model may operate on a joint representation of the input molecule that combines a linear and a three-dimensional representation of the input molecule.

4.20250364092Material Search Method, Material Search System, Program, And Recording Medium
US - 27.11.2025
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 18873846 Applicant SEMICONDUCTOR ENERGY LABORATORY CO., LTD. Inventor Kazuki TANEMURA

A novel material search method and a novel material search system are provided. P peak positions are obtained in descending order of peak intensity from a plurality of peaks appearing in an input XRD profile of a sample. In addition, for each of a plurality of pieces of physical property data of known materials registered in a material database, a record including R peak positions is generated in descending order of peak intensity. From a plurality of records, a record including peaks matching or substantially matching all of the P peak positions of the sample is searched for. In the case where the corresponding record is found, it is determined that the sample matches the known material registered in the material database. Furthermore, at least part of information related to the known material is output. R is preferably greater than P, and R is preferably less than or equal to 6 times P.

5.WO/2025/245236GENERATIVE HIERARCHICAL SEARCHING FOR COMPOUNDS
WO - 27.11.2025
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/US2025/030389 Applicant GDM HOLDING LLC Inventor YANG, Mengjiao
A method performed by one or more computers. The method comprises receiving a natural language query specifying requirements for a compound; processing the natural language query using a language policy to generate a plurality of representations of candidate compounds that each satisfy at least a subset of the requirements specified in the natural language query. Each representation specifies at least a chemical formula of the corresponding candidate compound. The method further comprises, for each representation in a subset of the representations, using a generative machine learning model conditioned on the representation to generate one or more candidate chemical structures, each candidate chemical structure comprising a respective spatial location for each of the atoms of the corresponding candidate compound; and selecting a chemical structure and corresponding compound from the plurality of candidate chemical structures.
6.WO/2025/242926APPARATUS AND METHOD
WO - 27.11.2025
Int.Class H01J 49/00
HELECTRICITY
01ELECTRIC ELEMENTS
JELECTRIC DISCHARGE TUBES OR DISCHARGE LAMPS
49Particle spectrometers or separator tubes
 Appl.No PCT/EP2025/064439 Applicant BRUKER SWITZERLAND AG Inventor PAPANASTASIOU, Dimitris
A method of analyzing mass spectra, the method implemented by a computer including a processor and a memory, the method comprising steps: (i) obtaining a mass spectrum comprising a series of isotope peak clusters, including a first isotope peak cluster and a second isotope peak cluster, corresponding to respective product ions of a precursor ion; (ii) calculating theoretical isotope peak clusters for the series of isotope peak clusters; (iii) fitting the theoretical isotope peak clusters to the series of isotope peak clusters; (iv) ranking the theoretical isotope peak clusters, based on respective results of the fitting; (v) selecting the theoretical isotope peak clusters, based on respective results of the ranking; and (vi) generating a residual mass spectrum from the mass spectrum, using the selected theoretical isotope peak clusters; (vii) repeating steps (iii) to (vi) for the residual mass spectrum; and (viii) providing/outputting/storing the selected theoretical isotope peak clusters.
7.20250363255SYSTEM AND METHOD OF DETERMINING COMPOSITION OF A DRUG
US - 27.11.2025
Int.Class G06F 30/12
GPHYSICS
06COMPUTING; CALCULATING OR COUNTING
FELECTRIC DIGITAL DATA PROCESSING
30Computer-aided design
10Geometric CAD
12characterised by design entry means specially adapted for CAD, e.g. graphical user interfaces specially adapted for CAD
 Appl.No 19290537 Applicant B. G. NEGEV TECHNOLOGIES AND APPLICATIONS LTD., AT BEN-GURION UNIVERSITY Inventor Bracha SHAPIRA

A system and method of designing a drug by at least one processor may include obtaining a molecule string data element, representing ad-hoc structure of a molecule. The molecule string may include at least one token, representing (i) indication of a beginning of the molecule string, (ii) one or more components of the molecule, and/or (iii) relation between components of the molecule. The at least one processor may apply an embedding algorithm on the molecule string, to obtain an embedding vector, representing the ad-hoc structure of the molecule in an embedding space, and apply a pretrained transformer-based decoder model on the embedding vector, to select a subsequent token from a predetermined set of tokens; append the predicted token to the molecule string; and, following identification of occurrence of an end condition, append a token representing end of the molecule string, to determine composition of the drug.

8.20250364084METHODS FOR USING A MACHINE LEARNING ALGORITHM FOR OMIC ANALYSIS
US - 27.11.2025
Int.Class G16B 40/10
GPHYSICS
16INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR SPECIFIC APPLICATION FIELDS
BBIOINFORMATICS, i.e. INFORMATION AND COMMUNICATION TECHNOLOGY SPECIALLY ADAPTED FOR GENETIC OR PROTEIN-RELATED DATA PROCESSING IN COMPUTATIONAL MOLECULAR BIOLOGY
40ICT specially adapted for biostatistics; ICT specially adapted for bioinformatics-related machine learning or data mining, e.g. knowledge discovery or pattern finding
10Signal processing, e.g. from mass spectrometry or from PCR
 Appl.No 19104122 Applicant Seer, Inc. Inventor Daniel HORNBURG

In some aspects, the present disclosure provides a computer-implemented method for quantifying a molecule using a machine learning algorithm. The computer-implemented method can comprise providing an input dataset comprising one or more features representing a quantity of the molecule measured using at least a first condition. The computer-implemented method can comprise processing the input dataset, using a machine learning algorithm, to generate an adjusted quantity of the molecule at a second condition.

9.20250364087QUANTUM CHEMISTRY COMPUTATION METHOD AND INFORMATION PROCESSING APPARATUS
US - 27.11.2025
Int.Class G16C 10/00
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
 Appl.No 19296283 Applicant Fujitsu Limited Inventor Eiji OHTA

An information processing apparatus iteratively calculates, using a self-consistent field method, an electron density at each of a plurality of points in a space where a substance exists. The information processing apparatus determines, for each of the plurality of points, each time the electron density is calculated, whether a plurality of indicator values based on the calculated electron density satisfies respective convergence criteria respectively associated with the plurality of indicator values. Then, the information processing apparatus terminates, for each of the plurality of points, the iteratively calculating of the electron density upon at least one of the plurality of indicator values satisfying the associated convergence criterion.

10.20250364088CHEMICAL REACTION PREDICTION SYSTEM AND ITS CONTROL METHOD, AND LEARNING METHOD OF THE CHEMICAL REACTION PREDICTION SYSTEM
US - 27.11.2025
Int.Class G16C 20/30
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
30Prediction of properties of chemical compounds, compositions or mixtures
 Appl.No 19286623 Applicant LG MANAGEMENT DEVELOPMENT INSTITUTE CO., LTD. Inventor Rodrigo HORMAZABAL

A chemical reaction prediction system and a control method thereof, and a learning method of the chemical reaction prediction system are provided. More specifically, the chemical reaction prediction system may perform forward reaction prediction based on an electron flow and a control method thereof.

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