Molecular Structure Or Composition Determination Patents (Class 702/27)
  • Patent number: 11315663
    Abstract: A system, apparatus, and/or method is disclosed for producing a personal care product. An identity of a considered chemical composition may be input into a model (e.g., a machine learning model). The identity of the considered chemical composition may include ingredients. Each of the ingredients of the considered chemical composition may be associated with a value of a chemoinformatic property of chemoinformatic properties of the considered chemical composition. A value of the property of the considered chemical composition may be determined via the model. The value may be based on the identity of the considered chemical composition. The property of the considered chemical composition may be affected by an interaction of at least two of the ingredients of the considered chemical composition. A personal care product comprised of the considered chemical composition may be produced.
    Type: Grant
    Filed: October 30, 2020
    Date of Patent: April 26, 2022
    Assignee: Colgate-Palmolive Company
    Inventors: Iraklis Pappas, Bartosz Luczynski, Donghui Wu, Dong Hyun Kim
  • Patent number: 11313224
    Abstract: Systems and methods for determining the thermal maturity of a rock formation from isotopic values in gases are provided. Isotope values may be obtained from mud gas isotope logging, vitrinite reflectance equivalence values may be determined from core samples using known techniques. A relationship between vitrinite reflectance equivalence and isotopic values, such as carbon-13 methane values, may be determined. The vitrinite reflectance equivalence may then be determined from isotopic values to determine the thermal maturity of rock formations accessed by drilling additional exploration wells.
    Type: Grant
    Filed: February 10, 2017
    Date of Patent: April 26, 2022
    Assignee: Saudi Arabian Oil Company
    Inventors: Ahmed Hakami, Leroy Ellis, Sami Abdelbagi
  • Patent number: 11309171
    Abstract: An analytical device, includes: an ionization unit that ionizes carrier gas introduced into the separation column; a mass separation unit that mass-separates ions generated in the ionization unit; a detection unit that detects the ions mass-separated by the mass separation unit in amplification with a predetermined multiplication factor, and outputs a detection signal; an analysis unit that analyzes the detection signal having been output from the detection unit; and an adjustment unit performs an adjustment of the multiplication factor of the detection unit and/or voltage applied to an electrode of an ion transport system of the mass separation unit based on magnitude of the detection signal corresponding to the carrier gas detected by the detection unit.
    Type: Grant
    Filed: May 7, 2018
    Date of Patent: April 19, 2022
    Assignee: SHIMADZU CORPORATION
    Inventor: Manabu Shimomura
  • Patent number: 11237130
    Abstract: The present invention relates to a method for determining size of biomolecules separated in a medium by an electric field using marker molecules of known size, comprising —(101) detecting a plurality of bands and forming a detected marker sequence and a detected unknown sequence based on a separation criterion, —(102) determining band properties for each detected band, —(103) comparing the band properties of the detected bands of the detected marker sequence with known band properties for a plurality of marker molecules forming a known marker sequence and assigning a score to each comparison, said score being based on at least one of relative distance, relative intensity, expected distance and expected intensity between bands, —(104) selecting the comparison with the highest score and associating all or a subset of the detected bands of the detected marker sequence with said plurality of marker molecules of the known marker sequence in accordance with said comparison to determine size of the all or a subset o
    Type: Grant
    Filed: June 30, 2016
    Date of Patent: February 1, 2022
    Assignee: Cytiva Sweden AB
    Inventors: Lennart Bjorkesten, Nils Stafstrom
  • Patent number: 11176462
    Abstract: A system and method for computationally tractable prediction of protein-ligand interactions and their bioactivity. According to an embodiment, the system and method comprise two machine learning processing streams and concatenating their outputs. One of the machine learning streams is trained using information about ligands and their bioactivity interactions with proteins. The other machine learning stream is trained using information about proteins and their bioactivity interactions with ligands. After the machine learning algorithms for each stream have been trained, they can be used to predict the bioactivity of a given protein-ligand pair by inputting a specified ligand into the ligand processing stream and a specified protein into the protein processing stream. The machine learning algorithms of each stream predict possible protein-ligand bioactivity interactions based on the training data.
    Type: Grant
    Filed: February 9, 2021
    Date of Patent: November 16, 2021
    Assignee: Ro5 Inc.
    Inventors: Orestis Bastas, Alwin Bucher, Aurimas Pabrinkis, Mikhail Demtchenko, Zeyu Yang, Cooper Stergis Jamieson, {circumflex over (Z)}ygimantas Joĉys, Roy Tal, Charles Dazler Knuff
  • Patent number: 11152083
    Abstract: A simulation method for analyzing a breakage of a molecular chain of a polymer material using a computer comprises: defining a polymeric material model by setting a molecular chain model in a virtual space corresponding to a portion of the polymeric material; and calculating a breaking of the molecular chain model.
    Type: Grant
    Filed: August 21, 2017
    Date of Patent: October 19, 2021
    Assignee: SUMITOMO RUBBER INDUSTRIES, LTD.
    Inventors: Yasumasa Bito, Yasuhisa Minagawa
  • Patent number: 11132621
    Abstract: A system and method for reaction rules database correction. The method includes receiving a user-input correction to a first reaction rule in a reaction rules database, and locating a second reaction rule in the reaction rules database that is similar to the first reaction rule. The method also includes calculating a correctness score for the second reaction rule, and determining that the correctness score for the second reaction rule is below a threshold correctness score. Additionally, the method includes presenting, in response to the determining that the correctness score for the second reaction rule is below the threshold correctness score, the second reaction rule to a user, receiving a user-input correction to the second reaction rule, and updating the reaction rules database to include the user-input correction to the second reaction rule.
    Type: Grant
    Filed: November 15, 2017
    Date of Patent: September 28, 2021
    Assignee: International Business Machines Corporation
    Inventors: Adi I. Botea, Beat Buesser, Bei Chen, Hiroshi Kajino, Akihiro Kishimoto
  • Patent number: 11127487
    Abstract: Various embodiments for system and methods for cyber-enabled structure elucidation are disclosed.
    Type: Grant
    Filed: February 5, 2019
    Date of Patent: September 21, 2021
    Assignee: Arizona Board of Regents on Behalf of Arizona State University
    Inventors: Morton Munk, Klaus-Peter Schulz
  • Patent number: 11120356
    Abstract: Systems, computer products, and methods are described herein for improvements for identifying if an interaction between a user and an entity have been misappropriated. Instead of analyzing each interaction as the interactions are entered into between various users and the associated entities, a specific federated user model may be created for each user in order to predict the likelihood that interactions of the user may be misappropriated. In order to create the federated user model, a quantum optimizer may assign qubits to various inputs and analyze the inputs to create a federated user model that best predicts the user's interactions that may be misappropriated. As the inputs change, the quantum optimizer may be used to morph the federated user model in order to improve upon the ability of the specific federated user model in determining the likelihood that the user's interactions are misappropriated.
    Type: Grant
    Filed: March 17, 2017
    Date of Patent: September 14, 2021
    Assignee: BANK OF AMERICA CORPORATION
    Inventor: Jisoo Lee
  • Patent number: 11119773
    Abstract: A method for performing a quantum-logic operation on a quantum computer. The method includes enacting classical pebbling on an initial computation graph G defining the quantum-logic operation; extracting a quantum circuit B based on a sequence of steps obtained from the classical pebbling, that sequence including at least one computation step and at least one measurement-based uncomputation step; executing the quantum circuit B on a qubit register of the quantum computer; recording at least one measurement result of the at least one measurement-based uncomputation step of the quantum circuit B as executed on the qubit register; constructing a clean-up computation graph G? based on the at least one measurement result; enacting reversible pebbling on the clean-up computation graph G?; extracting a quantum circuit B? based on a sequence of steps obtained from the reversible pebbling, that sequence including computation and uncomputation steps; and executing the quantum circuit B? on the qubit register.
    Type: Grant
    Filed: April 9, 2020
    Date of Patent: September 14, 2021
    Assignee: Microsoft Technology Licensing, LLC
    Inventors: Mathias Soeken, Martin Henri Roetteler, Krysta Marie Svore
  • Patent number: 11111425
    Abstract: Methods may include defining operational parameters for an initial composition design; generating an initial composition design from the defined operational parameters; predicting the performance of the initial composition design using a statistical model; comparing the performance of the initial composition design with the operational parameters; optimizing the initial composition design according to the defined operational parameters; and outputting a final composition design. Methods may also include defining operational parameters for an initial composition design for a wellbore fluid; generating an initial composition design from the defined operational parameters; predicting the performance of the initial composition design using a statistical model; comparing the performance of the initial composition design with the operational parameters; optimizing the initial composition design according to the defined operational parameters; and outputting a final composition design.
    Type: Grant
    Filed: June 20, 2016
    Date of Patent: September 7, 2021
    Assignee: Schlumberger Technology Corporation
    Inventors: Bhanu Kaushik, Samir Menasria
  • Patent number: 11067499
    Abstract: An embodiment of a method of automatically generating a background measurement in a spectrometer is described that comprises the steps of: collecting a plurality of candidate scans in the spectrometer; determining for each of the plurality of candidate scans if the candidate scan correlates to an orthonormal basis set that is associated with a recent background description; saving each candidate scan that correlates to the orthonormal basis set as a background scan in a scan cache; and generating a new background measurement from a plurality of the background scans stored in the scan cache if a current background measurement is older than a preselected time interval.
    Type: Grant
    Filed: February 27, 2020
    Date of Patent: July 20, 2021
    Assignee: THERMO ELECTRON SCIENTIFIC INSTRUMENTS LLC
    Inventor: Peter Edward Knudtson
  • Patent number: 11068631
    Abstract: An electronic design automation tool includes an application program interface API which includes a set of parameters and procedures supporting atomistic scale modeling of electronic materials. The procedures include a procedure to execute first principles calculations, a procedure to process results from the first principles calculations to extract device scale parameters from the results, a procedure to determine whether the extracted device scale parameters lie within a specified range. The procedures also include a procedure to parameterize an input parameter of a first principles procedure, including a procedure to execute a set of DFT computations across an input parameter space to characterize sensitivity of one of the intermediate parameter and the output parameter. Also included is a procedure to execute a second set of DFT computations across a refined input parameter space. The procedures include a procedure that utilizes DFT computations to parameterize the force field computations.
    Type: Grant
    Filed: August 13, 2019
    Date of Patent: July 20, 2021
    Assignee: Synopsys, Inc.
    Inventors: Yong-Seog Oh, Michael C. Shaughnessy-culver, Stephen L. Smith, Jie Liu, Victor Moroz, Pratheep Balasingam, Terry Sylvan Kam-Chiu Ma
  • Patent number: 11067491
    Abstract: A method of determining a relationship between a mutual diffusion co-efficient Dm and the concentration c of a solute within a solvent. The method comprises: obtaining a Taylorgram comprising a plurality of measurements of solute concentration c; and deriving from the Taylorgram a plurality of mutual diffusion coefficient values Dm corresponding with a plurality of different concentrations c of solute in the solvent.
    Type: Grant
    Filed: July 5, 2016
    Date of Patent: July 20, 2021
    Assignee: Malvern Panalytical Limited
    Inventors: Oksana Barker Née Leszczyszyn, Seyi Latunde-Dada, Rachel Bott, Karl Hampton
  • Patent number: 11024483
    Abstract: A transmission charged particle microscope includes a specimen holder for holding a specimen; a source for producing a charged particle beam; an illuminator for directing said beam to irradiate the specimen, wherein the illuminator comprising a monochromator and a condenser lens assembly; and an imaging system for receiving a flux of charged particles transmitted through the specimen. The microscope is controlled to produce a first energy spread of an emerging beam exiting said aperture by selecting at least one of parameters (a) an excitation of a first lens of said condenser lens assembly and (b) a width of a condenser aperture downstream of said first lens.
    Type: Grant
    Filed: November 21, 2018
    Date of Patent: June 1, 2021
    Assignee: FEI Company
    Inventor: Peter Christiaan Tiemeijer
  • Patent number: 10955398
    Abstract: The present invention includes: connecting a pressure varying device to a sample gas introduction port and a gas discharge port of a gas analysis apparatus; depressurizing or pressurizing the sample gas introduction port and the gas discharge port by the pressure varying device; introducing calibration gas from a calibration gas introduction port of the gas analysis apparatus in a depressurized or pressurized state; and calculating a pressure correction factor for the gas analysis apparatus with use of a measurement result of the calibration gas by the gas analysis apparatus.
    Type: Grant
    Filed: November 6, 2018
    Date of Patent: March 23, 2021
    Assignee: HORIBA, LTD.
    Inventors: Naoto Mizutani, Takeshi Kusaka, Haruhisa Mohara, Masayoshi Shinohara
  • Patent number: 10942777
    Abstract: A sorter receives a list of elements to be sorted. An element of the list is supplied to a selected one of a plurality of processing units to be processed. The selected one of the processing units sends the element to one of a plurality of list element cells, which rank orders the elements among other elements in the same list element storage as well as storing the position of each element from the original list. Each of the plurality of list element cells processes and stores a different range of element values. The element being processed is stored in sorted order in the list element cell that has an element value range that encompasses the value of the element of the list.
    Type: Grant
    Filed: April 10, 2019
    Date of Patent: March 9, 2021
    Assignees: AT&T MOBILITY II LLC, AT&T INTELLECTUAL PROPERTY I, L.P.
    Inventors: Sheldon K. Meredith, William C. Cottrill, Jeremy Fix
  • Patent number: 10935505
    Abstract: A charged particle beam device includes: a plurality of detecting units which detect charged particles diffracted by a specimen; and an intensity pattern information generating unit which generates, based on intensities of a plurality of detection signals output from the plurality of detecting units, intensity pattern information that represents the intensities of the plurality of detection signals as a pattern.
    Type: Grant
    Filed: December 28, 2018
    Date of Patent: March 2, 2021
    Assignee: JEOL Ltd.
    Inventors: Takeshi Otsuka, Kenichi Yamashita
  • Patent number: 10900947
    Abstract: An apparatus or method determines an elemental composition of a sample by scanning a sample using a PXRF spectrometer, receiving a PXRF spectra from the PXRF spectrometer, baseline correcting and smoothing the received PXRF spectra, extracting a K? emission line of one or more elements from the baseline corrected and smoothed PXRF spectra from the PXRF spectrometer, determining the elemental composition of the sample using a predictive model that relates the K? emission line of the one or more elements to the elemental composition of the sample, and providing the elemental composition of the sample to the one or more input/output interfaces.
    Type: Grant
    Filed: December 16, 2019
    Date of Patent: January 26, 2021
    Assignee: Texas Tech University System
    Inventors: David Weindorf, Delaina Pearson, Somsubhra Chakraborty
  • Patent number: 10895560
    Abstract: Provided is a sensory quality evaluation method for tobacco and tobacco products using an electronic nose instrument. The electronic nose instrument includes a gas sensor array module, an automatic smoke sampling system, a computer control and data analysis system, and an automatic ignition device. These components are integrated in a test box to make the instrument be structure miniaturization and work automation. The large tobacco data is established, in which the relationship between the responses of gas sensor array and the brand labels and sensory quality index scores by testing a large number of standard cigarette samples. A cascade type of modular neural networks is proposed with revised activation function and new decision-making and quantification rules to simulate the smoking and evaluating process of the professional panel. The electronic nose instrument and method realize on-site detection, discrimination and quality score estimation of a large number of tobacco and tobacco products.
    Type: Grant
    Filed: March 18, 2018
    Date of Patent: January 19, 2021
    Assignee: East China University of Science and Technology
    Inventors: Daqi Gao, Zejian Wang, Xiaoqin Zhang, Jiamin Song
  • Patent number: 10885231
    Abstract: A genetic algorithm controller that controls respective processes using a genetic algorithm is configured. The processes include generation of a crystal structure of an inorganic material, a mutation operation of a crystal structure, a crossing-over operation of a crystal structure, structural relaxation calculation of a crystal structure, calculation of a predictive value of an objective function, selection and weeding out of a crystal structure based on a predictive value of an objective function, observation of an objective function value of a crystal structure by first-principle calculation, update of a regression model based on a result of observing the objective function value, and end determination for a material generation process.
    Type: Grant
    Filed: June 14, 2017
    Date of Patent: January 5, 2021
    Assignee: HITACHI, LTD.
    Inventors: Tadayuki Matsumura, Yusuke Asari
  • Patent number: 10877008
    Abstract: A breath alcohol device calibration system includes a computerized calibration module operable to calibrate a candidate breath alcohol device using a reference gas of known alcohol concentration, and a reference gas tank identification module operable to identify a reference gas tank that is coupled to the breath alcohol device calibration system. Identification is performed using at least one distinguishing characteristic of the coupled tank, the distinguishing characteristic providing reference gas tank information including at least the known alcohol concentration of gas in the reference gas tank. The reference gas tank identification module is further operable to read a temperature history of the tank from an electronic device coupled to the tank, and to indicate an error condition if the temperature history of the tank indicates temperatures below a first temperature threshold over the tank's recent temperature history to potentially result in incomplete mixing of the reference gas.
    Type: Grant
    Filed: September 9, 2016
    Date of Patent: December 29, 2020
    Assignee: Consumer Safety Technology, LLC
    Inventors: Douglas Edward DeVries, Scott Ruland
  • Patent number: 10867036
    Abstract: In one embodiment, a device divides groups of tuples of traffic characteristics of encrypted network traffic into different pairs of the characteristics. Each of the pairs has a corresponding two dimensional (2-D) feature subspace. The device discretizes the 2-D feature subspaces, to form a plurality of bins in each feature subspace. The device assigns the pairs of the traffic characteristics in a particular group of tuples to the bins in the discretized 2-D feature subspaces. The device forms, for each group of tuples, a vector representation of the group of tuples based on the bins in the discretized 2-D feature subspaces to which the pairs of the traffic characteristics from the group are assigned. The vector representations of the groups of tuples are of a fixed dimension. The device uses the vector representations of the groups of tuples to train a machine learning-based traffic classifier.
    Type: Grant
    Filed: October 12, 2017
    Date of Patent: December 15, 2020
    Assignee: Cisco Technology, Inc.
    Inventors: Tomas Komarek, Petr Somol
  • Patent number: 10867262
    Abstract: A method and a laboratory device for validating a resource for a lab task schedule of a laboratory device, the lab task schedule including at least one lab task, the method including the steps of: identifying a resource upon being loaded onto the laboratory device; retrieving resource validity data (RVD) corresponding to the identified resource; retrieving an expected lab task completion time (CT) corresponding to each lab task of the lab task schedule; validating of the resource validity data (RVD) against the expected lab task completion time (CT) corresponding to one or more lab task(s) of the lab task schedule; and generating a resource validation signal indicative of a result of the validation of the resource validity data (RVD).
    Type: Grant
    Filed: August 24, 2015
    Date of Patent: December 15, 2020
    Assignee: Roche Molecular Systems, Inc.
    Inventor: Raymond Minder
  • Patent number: 10861588
    Abstract: A system, apparatus, and/or method is disclosed for producing a personal care product. Values of chemoinformatic properties of ingredients of a sample chemical composition are received. A value of a property of the sample chemical composition is received in which the property is affected by an interaction of at least two of the ingredients. The values of the chemoinformatic properties of the ingredients of the sample chemical composition and the value of the property of the sample chemical composition are input into a model. An identity of the considered chemical composition is determined, via the model, based on at least one of (1) values of chemoinformatic properties of ingredients of the considered chemical composition or (2) a value of a property of the considered chemical composition. The personal care product comprised of the considered chemical composition is produced.
    Type: Grant
    Filed: December 31, 2019
    Date of Patent: December 8, 2020
    Assignee: Colgate-Palmolive Company
    Inventors: Iraklis Pappas, Bartosz Luczynski, Donghui Wu, Dong Hyun Kim
  • Patent number: 10846314
    Abstract: A method and a system for location clustering for a transportation service are provided. A plurality of locations are clustered into a plurality of clusters, each having one or more locations of the plurality of locations. A graph is generated by connecting the plurality of clusters. A first cluster of the plurality of clusters is connected to one or more second clusters of the plurality of clusters that satisfy one or more threshold parameters. The graph is segmented into a plurality of fully-connected maximal sub-graphs based on one or more connections between the plurality of clusters. One or more fully-connected maximal sub-graphs of the plurality of fully-connected maximal sub-graphs have a set of common clusters. The plurality of fully-connected maximal sub-graphs are used for performing one or more transportation service operations of the transportation service.
    Type: Grant
    Filed: March 8, 2018
    Date of Patent: November 24, 2020
    Assignee: ANI Technologies Private Limited
    Inventors: Anand Sharma, Rajesh Kumar Singh, Shailesh Kumar, Kunal Sachdeva
  • Patent number: 10839942
    Abstract: A system, apparatus, and/or method is disclosed for producing a personal care product. An identity of a characteristic of interest and identities of sample chemical compositions are received. For each of the sample chemical compositions, a value of a property is received. For only each of the sample chemical compositions having the characteristic of interest, a value of a property of the sample chemical composition and one of (1) the identity of the sample chemical composition or (2) the values of the chemoinformatic properties of the ingredients of the sample chemical composition are input into a model. The value of the property of the considered chemical composition is determined, via the model, based on an identity of the considered chemical composition or values of chemoinformatic properties of the ingredients of the considered chemical composition. The personal care product having the considered chemical composition is produced.
    Type: Grant
    Filed: December 31, 2019
    Date of Patent: November 17, 2020
    Assignee: Colgate-Palmolive Company
    Inventors: Iraklis Pappas, Bartosz Luczynski, Donghui Wu, Dong Hyun Kim
  • Patent number: 10839941
    Abstract: A system, apparatus, and/or method is disclosed for determining a value of a property of a considered chemical composition. An identity of a sample chemical composition may be received. A sample chemical composition may comprise ingredients. Each of the ingredients may be associated with a value of a chemoinformatic property of chemoinformatic properties of the sample chemical composition. A value of a property of the sample chemical composition and at least one of (1) the identity of the sample chemical composition or (2) the values of the chemoinformatic properties of the ingredients of the sample chemical composition may be input into a model. The value of the property of the considered chemical composition may be determined, via the model, based on at least one of (1) an identity of the considered chemical composition or (2) values of chemoinformatic properties of ingredients of the considered chemical composition.
    Type: Grant
    Filed: November 4, 2019
    Date of Patent: November 17, 2020
    Assignee: Colgate-Palmolive Company
    Inventors: Iraklis Pappas, Bartosz Luczynski, Donghui Wu, Dong Hyun Kim
  • Patent number: 10755905
    Abstract: A method for analyzing data from a mass spectrometer comprising acquiring raw profile mode data containing one or more ions and their isotopes in a mass spectral range; calculating theoretical isotope distributions for all ions of interest including native or labeled ions based on their molecular composition; convoluting the theoretical isotope distributions with target peak shape function specified during instrument calibration, actual peak shape functions, or approximated peak shape functions, to obtain theoretical isotope profiles for all ions; constructing a peak component matrix of relevant theoretical isotope profiles included as peak components; performing a weighted multiple linear regression between the profile mode data and the peak component matrix; and reporting regression coefficients as relative concentrations for each of the ions, or ranking these ions based on fitting statistics as search results. A mass spectrometer system (FIG. 1) operating in accordance with the method.
    Type: Grant
    Filed: October 28, 2005
    Date of Patent: August 25, 2020
    Assignee: CERNO BIOSCIENCE LLC
    Inventors: Yongdong Wang, Ming Gu
  • Patent number: 10746706
    Abstract: A method of performing a photoacoustic physio-chemical analysis is provided. The method includes performing one or more photoacoustic scans on a tissue to generate a plurality of photoacoustic signals. The photoacoustic signals are transformed into a frequency domain to form a power spectra. The method also includes generating a two dimensional (2D) physio-chemical spectrogram from the power spectra. A probe for performing a photoacoustic physio-chemical analysis is also provided.
    Type: Grant
    Filed: January 5, 2015
    Date of Patent: August 18, 2020
    Assignee: THE REGENTS OF THE UNIVERSITY OF MICHIGAN
    Inventors: Xueding Wang, Cheri Deng, Paul L. Carson, Guan Xu
  • Patent number: 10738548
    Abstract: A stochastic control method includes measuring a fluid property of a drilling fluid circulating within a mud circulation system and identifying a mud circulation model that dictates operation of the mud circulation system. The mud circulation model is based on one or more models of one or more uncertainties encountered during a wellbore drilling operation. The method further includes determining an accuracy of the mud circulation model based on a residue between the measured fluid property of the drilling fluid and a fluid property of the drilling fluid as provided by the mud circulation model, and programming a controller of the mud circulation system based on the mud circulation model to modify operation of the mud circulation system.
    Type: Grant
    Filed: January 29, 2016
    Date of Patent: August 11, 2020
    Assignee: Halliburton Energy Services, Inc.
    Inventors: Yuzhen Xue, Jason D. Dykstra, Xiaoqing Ge
  • Patent number: 10734097
    Abstract: Computer system provided with a control module for controlling ab initio atomic structure modules for simulating the behavior of structures and materials at multiple scales with different modules, for purposes of evaluating such structures and materials for use in integrated circuit devices. The computer system can simulate the behavior of structures and materials at atomic scale with parameters or a configuration that varies across iterative transformations.
    Type: Grant
    Filed: September 5, 2018
    Date of Patent: August 4, 2020
    Assignee: Synopsys, Inc.
    Inventors: Kyuho Lee, Yong-Seog Oh, Ashutosh Kumar, Pratheep Balasingam
  • Patent number: 10568584
    Abstract: An apparatus for estimating a blood component level, such as a blood neutral fat level or blood sugar level, is provided. The apparatus may include: a light source configured to emit a light toward a skin; a spectrometer configured to spectrally disperse the light reflected from the skin; a detector configured to detect a spectrum of the spectrally dispersed light to extract spectrum data for each wavelength; and a controller configured to apply the extracted spectrum data and a reference blood component level corresponding to the spectrum data to a first level estimation model to estimate a target blood component level.
    Type: Grant
    Filed: July 28, 2016
    Date of Patent: February 25, 2020
    Assignee: SAMSUNG ELECTRONICS CO., LTD.
    Inventors: Joon Hyung Lee, So Young Lee, Sang Kyu Kim, Jung Yong Nam, Jung Mok Bae, Ki Young Chang
  • Patent number: 10557787
    Abstract: A method of detecting a compound in a material sample is presented. A transformation is generated from a set of IR spectra of a set of identified compounds, in which the compound is one of the set of identified compounds. The transformation is applied to an IR spectrum of the material sample to form a transformed IR spectrum. A decomposition is applied to the transformation. Results indicative of a presence or an absence of the compound are generated based on an output of the decomposition.
    Type: Grant
    Filed: November 9, 2018
    Date of Patent: February 11, 2020
    Assignee: The Boeing Company
    Inventors: Hong Hue Tat, Yuan-Jye Wu, David K. Mefford, Robert Alan Smith
  • Patent number: 10515715
    Abstract: A system, apparatus, and/or method is disclosed for determining a value of a property of a considered chemical composition. An identity of a sample chemical composition may be received. A sample chemical composition may comprise ingredients. Each of the ingredients may be associated with a value of a chemoinformatic property of chemoinformatic properties of the sample chemical composition. A value of a property of the sample chemical composition and at least one of (1) the identity of the sample chemical composition or (2) the values of the chemoinformatic properties of the ingredients of the sample chemical composition may be input into a model. The value of the property of the considered chemical composition may be determined, via the model, based on at least one of (1) an identity of the considered chemical composition or (2) values of chemoinformatic properties of ingredients of the considered chemical composition.
    Type: Grant
    Filed: June 25, 2019
    Date of Patent: December 24, 2019
    Assignee: Colgate-Palmolive Company
    Inventors: Iraklis Pappas, Bartosz Luczynski, Donghui Wu, Dong Hyun Kim
  • Patent number: 10488329
    Abstract: A calibration data acquisition unit uses an equation X=YW in which an optical spectrum matrix X is the same as a product between a component natural spectrum matrix Y and a component amount matrix X, performs independent component analysis in which column vectors of the component amount matrix W are treated as independent components so as to determine the component natural spectrum matrix Y, and employs row vectors of a general inverse matrix Y† of the component natural spectrum matrix Y as component calibration spectra corresponding to a plurality of components. A calibration curve is created by using a target component calibration spectrum corresponding to a target component.
    Type: Grant
    Filed: September 19, 2017
    Date of Patent: November 26, 2019
    Assignee: Seiko Epson Corporation
    Inventors: Tsukasa Eguchi, Hideto Ishiguro, Hikaru Kurasawa
  • Patent number: 10424398
    Abstract: A computerized procedure for aligning molecules for use in CoMFA or other 3D QSAR methodologies does not rely on fragmentation of the molecules instead, aligning molecules based upon comparison to identified template molecules. Initially an anchor bond is identified in the candidate and template molecule that have similar atoms at each end of the bonds. The anchor bond need not be an acyclic bond. The candidate molecule is overlaid onto the template molecule by aligning the anchor bonds. Starting and working away from the anchor bond, matching atoms or atom types between the candidate and template molecule are identified. Once all matching atoms have been identified, the 3D coordinates of the template atoms are assigned to the corresponding atoms in the candidate molecule to place the candidate molecule into alignment.
    Type: Grant
    Filed: July 22, 2014
    Date of Patent: September 24, 2019
    Inventor: Richard D. Cramer
  • Patent number: 10409622
    Abstract: Aspects of the disclosure are directed to utilizing a computing platform definition to operate an orchestration pipeline for a computing platform conforming to that computing platform definition. The computing platform definition may indicate the devices and the executables to be deployed to the computing platform. The orchestration pipeline may include multiple stages such as a build stage that builds the executables, a deploy stage that deploys the executables, a test stage that initiates execution of test cases, an scan stage that applies code standards to the source code of the executables, and an enforce stage that determines an extent to which the computing platform deviates from the computing platform definition. Performing a stage of the orchestration pipeline may include detecting a trigger for the stage, retrieving entries associated with the stage from the computing platform definition, and controlling execution of the stage based on the entries retrieved.
    Type: Grant
    Filed: August 10, 2016
    Date of Patent: September 10, 2019
    Assignee: Bank of America Corporation
    Inventors: Suresh G. Nair, Hemanth G. Jayakumar, Sundar Krishnamoorthy, Georges M. Nkamicaniye
  • Patent number: 10402520
    Abstract: An electronic design automation tool includes an application program interface API. The API includes a set of parameters and procedures supporting atomistic scale modeling of electronic materials. The procedures include a procedure to execute first principles calculations, a procedure to process results from the first principles calculations to extract device scale parameters from the results, and a procedure to determine whether the device scale parameters extracted from the results lie within a specified range of the stored information for the material. The procedures also include a procedure to parameterize an input parameter of a first principles procedure, including a procedure to execute a set of DFT computations across an input parameter space to characterize sensitivity of one of the intermediate parameter and the output parameter. Also included is a procedure to execute a second set of DFT computations across a refined input parameter space.
    Type: Grant
    Filed: September 26, 2014
    Date of Patent: September 3, 2019
    Assignee: SYNOPSYS, INC.
    Inventors: Yong-Seog Oh, Michael C. Shaughnessy-Culver, Stephen Lee Smith, Jie Liu, Victor Moroz, Pratheep Balasingam, Terry Sylvan Kam-Chiu Ma
  • Patent number: 10360995
    Abstract: In one embodiment, the disclosure relates to a method for conducting a spectral library search to identify an unknown compound by acquiring one or more spectra of the compound; representing each spectrum as a target vector; providing an n-dimensional space having a plurality of partitioned spaces, at least one of the partitioned spaces containing at least one known vector representing a known material; mapping each target vector in one of the plurality of the partitioned spaces to form a mapped partitioned space; identifying one or more known vectors within the mapped partitioned space which approximate the target vector; and identifying the unknown compound by comparing the target vector to the known vectors within the mapped partitioned space which closely approximate the target vector.
    Type: Grant
    Filed: February 23, 2006
    Date of Patent: July 23, 2019
    Assignee: Chemlmage Technologies LLC
    Inventor: Robert Schweitzer
  • Patent number: 10332616
    Abstract: Disclosed herein is a method of estimating the pose of a ligand in a receptor comprising identifying all possible atom pairs of protein-ligand complexes in a given configuration space for a system that comprises proteins; creating a first database and a second database; where the first database comprises associated pairwise distant dependent energies and where the second database comprises all probabilities that include how the atom pairs can combine; combining the first database with the second database via statistical mechanics to accurately estimate binding free energies as well as a pose of a ligand in a receptor; and selecting a protein-ligand complex for further study.
    Type: Grant
    Filed: April 30, 2016
    Date of Patent: June 25, 2019
    Assignees: Board of Trustees of Michigan State University, University of Florida Research Foundation, Inc.
    Inventors: Zheng Zheng, Kenneth M. Merz, Jr.
  • Patent number: 10288588
    Abstract: A system is described that includes a known fuels database of data from gas chromatography-mass spectrometry analyses of a library of fuels with known fuel properties for a multiple known fuel samples. Gas chromatography-mass spectrometry equipment can acquire gas chromatography-mass spectrometry data for an unknown fuel sample. A metaspectrum module can accept and transform the gas chromatography-mass spectrometry data collected by the gas chromatography-mass spectrometry equipment for the unknown fuel sample into a single metaspectrum for the unknown fuel sample, wherein the metaspectrum is a quantitative representation of every compound detected in the unknown fuel sample. A correlation module can correlate the metaspectrum for the unknown fuel sample to a plurality of fuel properties of known fuel samples using a regression model to predict fuel properties for the unknown fuel sample. A reporting module can report the fuel properties for the unknown fuel sample to a user.
    Type: Grant
    Filed: September 29, 2015
    Date of Patent: May 14, 2019
    Assignee: The United States of America, as represented by the Secretary of the Navy
    Inventors: Robert E. Morris, Mark H. Hammond, Kevin J. Johnson, Jeffrey A. Cramer
  • Patent number: 10288570
    Abstract: Disclosed is method of determining one or more unit cells of a poly-crystalline sample and indexing a set DV of 3D diffraction vectors. The method comprising obtaining a plurality of candidate first lattice plane normal vectors and a plurality of candidate second lattice plane normal vectors for a particular unknown grain; using said plurality of candidate first lattice plane normal vectors and said plurality of candidate second lattice plane normal vectors to select a plurality of subsets SSDV_n of the set DV of 3D diffraction vectors and processing said plurality of subsets SSDV_n of 3D diffraction vectors to determine a primary candidate unit cell PCUC defined by three lattice vectors; wherein the primary candidate unit cell PCUC is validated by evaluating the fit of the PCUC with the full set DV of 3D diffraction vectors.
    Type: Grant
    Filed: November 6, 2018
    Date of Patent: May 14, 2019
    Assignee: Xnovo Technology ApS
    Inventors: Christian Wejdemann, Henning F. Poulsen, Erik M. Lauridsen, Peter Reischig
  • Patent number: 10283336
    Abstract: A method of analyzing molecules, comprising: generating ions from a sample of molecules; cooling the generated ions below ambient temperature; fragmenting at least some of the cooled ions by irradiating the ions with light at a plurality of different wavelengths (?) within one or more predetermined spectral intervals; recording a fragment mass spectrum of the fragmented ions comprising a detected signal (I) versus m/z over a predetermined range of m/z values for each of the plurality of different wavelengths (?), thereby recording a two dimensional dependency of the detected signal (I) on m/z and irradiation wavelength (?); and determining from the recorded two dimensional dependency an identity of at least one of the generated ions and/or relative abundances of different generated ions and thereby determining an identity of at least of one of the molecules and/or relative abundances of different molecules in the sample.
    Type: Grant
    Filed: October 13, 2015
    Date of Patent: May 7, 2019
    Assignees: Thermo Fisher Scientific (Bremen) GmbH, Ecole Polytechnique Federale De Lausanne (EPFL)
    Inventors: Alexander Makarov, Oleg Boyarkine, Vladimir Kopysov
  • Patent number: 10223499
    Abstract: The present disclosure presents methods, systems, and devices for identifying new molecules directly from biological sequence information, with at least one of a desired bioactivity profile, functional attribute, biochemical reactivity, biological impact, pharmacological characteristic or therapeutic effect. The present disclosure further includes analyzing, at the processor, data features of biological sequence information and other data sources, including a feature-definition set by processing, using one or more bioinformatic techniques, computational algorithms, or methods of statistical machine learning, data sources relating to biological or chemical molecules, including biomolecules, including but not limited to peptides, having desired physical or chemical characteristics, bioactivities, functional attributes, biological impacts, pharmacologic properties or therapeutic effects.
    Type: Grant
    Filed: November 6, 2015
    Date of Patent: March 5, 2019
    Assignee: GENFORMATIC, LLC
    Inventors: Daniel B. Weaver, Justin T. Reese
  • Patent number: 10185850
    Abstract: A method for storing temporary data in a memory of a RFID tag associated with a consumable of a laboratory instrument for processing a reagent or biological sample is disclosed. The method comprises providing the RFID tag associated with the consumable. The RFID tag comprises a memory. The memory comprises a user memory configured to store user data and a system memory configured to store system data. The laboratory instrument writes the temporary data into the system memory. The temporary data are associated with a process to be carried out by the laboratory instrument. Further, a system comprising a laboratory instrument for processing a reagent or biological sample, a consumable and a RFID tag associated with the consumable is disclosed. The laboratory instrument is configured to carry out the method.
    Type: Grant
    Filed: December 15, 2016
    Date of Patent: January 22, 2019
    Assignee: Roche Diagnostics Operations, Inc.
    Inventors: Riccardo Leone Benedetti, Gregor Hotz
  • Patent number: 10176230
    Abstract: Various embodiments of systems and methods for a search-independent ranking and arranging data are described herein. Initially a rank value computation data is received. The rank value computation data is then forwarded to a database engine for computing rank values corresponding to an object type. The computation of rank values is independent of receiving the search query. Finally the data values corresponding to the object type are arranged based on the computed rank values.
    Type: Grant
    Filed: September 24, 2015
    Date of Patent: January 8, 2019
    Assignee: SAP SE
    Inventor: Daniel Buchmann
  • Patent number: 10139357
    Abstract: Disclosed is method of determining one or more unit cells of a polycrystalline sample and indexing a set DV of 3D diffraction vectors. The method comprising obtaining a plurality of candidate first lattice plane normal vectors and a plurality of candidate second lattice plane normal vectors for a particular unknown grain; using said plurality of candidate first lattice plane normal vectors and said plurality of candidate second lattice plane normal vectors to select a plurality of subsets SSDV_n of the set DV of 3D diffraction vectors and processing said plurality of subsets SSDV_n of 3D diffraction vectors to determine a primary candidate unit cell PCUC defined by three lattice vectors; wherein the primary candidate unit cell PCUC is validated by evaluating the fit of the PCUC with the full set DV of 3D diffraction vectors.
    Type: Grant
    Filed: August 4, 2016
    Date of Patent: November 27, 2018
    Assignee: Xnovo Technology ApS
    Inventors: Christian Wejdemann, Henning Friis Poulsen, Erik Mejdal Lauridsen, Peter Reischig
  • Patent number: 10114931
    Abstract: The present invention provides a set of in vitro and in silico methodologies for predicting in vivo pharmacokinetics and pharmacodynamics of multiple components; the methodologies comprise mathematical models for solving multiple unknowns which are linearly independent and/or interacting with each other. The present invention can be applied to develop phytomedicines which contain multiple active ingredients without prior identification, isolation and purification of these components.
    Type: Grant
    Filed: July 9, 2014
    Date of Patent: October 30, 2018
    Assignee: SINOVEDA CANADA INC.
    Inventors: Yun Kau Tam, Jack Adam Tuszynski
  • Patent number: 10078735
    Abstract: Electronic design automation modules simulate the behavior of structures and materials at atomic scale with parameters or a configuration that varies across iterative transformations.
    Type: Grant
    Filed: October 30, 2015
    Date of Patent: September 18, 2018
    Assignee: SYNOPSYS, INC.
    Inventors: Kyuho Lee, Yong-Seog Oh, Ashutosh Kumar, Pratheep Balasingam