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公开(公告)号：US20230410954A1
公开(公告)日：2023-12-21
申请号：US18451735
申请日：2023-08-17
发明人： Ashley Hull , Kevin Lunsford
CPC分类号： G16C20/90 , G16C20/10 , G16C20/30 , G06F2111/10
摘要： Systems and methods of chemical process simulation providing improved methods and systems for expressing the composition of a stream in a chemical process model in a manner that is not immediately indicative of the underlying composition, providing for improved accuracy of allocation of a process output stream to the appropriate source(s), avoiding duplication of components or other inaccurate component representations in relation to critical calculations, and improving the operation of a computer or other computing system for performing chemical process modeling and simulation. The systems or methods provide for three distinct layers of interaction, separating mixed species displayed to the user from individual species used in calculations, while providing transformation objects between dataset layers to provide for accurate modeling, calculation, and display.
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公开(公告)号：US20230395201A1
公开(公告)日：2023-12-07
申请号：US18450011
申请日：2023-08-15
发明人： Iraklis PAPPAS , Bartosz Luczynski , Donghui Wu , Dong Hyun Kim
摘要： In one embodiment, a method includes receiving identities of features of a first composition, and receiving a value of a property of the first composition. A learning model is trained using values of predefined characteristics of the features of the first composition, and the value of the property of the first composition. The learning model is then provided identities of second features of a second composition. Using the learning model, a value of a property of the second composition is determined and displayed.
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公开(公告)号：US11798655B2
公开(公告)日：2023-10-24
申请号：US16412732
申请日：2019-05-15
发明人： Toshiyuki Hama
摘要： Feature vector feasibility is estimated by generating a target structure vector that represents numbers of a plurality of partial structures, from a feature vector of a molecule candidate, determining whether a molecule structure of the molecule candidate is feasible by using at least the target structure vector.
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54.发明授权公开(公告)号：US11783920B2
公开(公告)日：2023-10-10
申请号：US16783824
申请日：2020-02-06
发明人： Anukrati Goel , Kishore Gajula , Rakesh Gupta , Beena Rai
摘要： A processor implemented method of evaluating at least one potential tastant from a plurality of tastants is provided. The processor implemented method includes at least one of: receiving, information associated with a plurality of molecular activities; generating, a plurality of data-based models based on the known taste index associated with at least one tastant and information from associated molecular structure/descriptors; classifying, a new molecule based on the generated data-based models for the at least one tastant; screening, the one or more classified new molecules in an applicability domain of the generated data-based models based on the physics-based models by at least one molecular modeling technique; and evaluating, the at least one potential tastant from the screened molecules based on at least one of a bioavailability and a toxicity. In an embodiment, the plurality of molecular activities corresponds to a taste index and a binding energy.
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55.发明公开公开(公告)号：US20230317214A1
公开(公告)日：2023-10-05
申请号：US18206184
申请日：2023-06-06
申请人： Schrödinger, Inc.
发明人： Robert L. Abel , Lingle Wang , Sathesh Bhat , Sayan Mondal , Jeremy Robert Greenwood , Kyle Konze
摘要： A system, device, and method for predicting an active set of compounds that bind to a biomolecular target is disclosed. The system and device contain modules allowing for the prediction of an active set of compounds. A core identification module can identify the core of an initial lead compound. A core hopping module is used to identify potential lead compounds having different cores compared to the core of an initial lead compound. A scoring module can use computational techniques to calculate the relative binding free energy of each identified potential lead compound. An activity prediction module can use the relative binding free energy calculations to predict an active set of compounds that bind to the biomolecular target. Empirical analysis can be used to inform the accuracy and completeness of the predicted active set of compounds.
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56.发明公开公开(公告)号：US20230317213A1
公开(公告)日：2023-10-05
申请号：US18116055
申请日：2023-03-01
发明人： Yusuke NAKAI , Eiichi YAMAMOTO
摘要： A sample analysis device includes an acquirer that acquires quantitative measurement information (measurement data) of a plurality of substances including a test substance present in a sample, an estimator that retrieves a reaction model stored in a storage device, models the test substance using the reaction model and provides the quantitative measurement information (measurement data) of the plurality of substances to the reaction model of the test substance to estimate a parameter of the reaction model, and a calculator that calculates quantitative estimation information of the test substance in any period of time or information in regard to a period of time until quantitative estimation information of the test substance reaches a predetermined threshold value, based on the parameter estimated by the estimator.
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公开(公告)号：US11742060B2
公开(公告)日：2023-08-29
申请号：US17815454
申请日：2022-07-27
申请人： Potion AI, Inc.
CPC分类号： G16C20/10 , G06F18/217 , G06N3/044 , G16C20/70
摘要： In some embodiments, a method includes receiving a set of target attributes associated with a chemical product formulation and a set of priority values of the plurality of target attributes. The method includes determining, based on (1) a first neural network, (2) the set of target attributes and (3) the set of priority values, a set of sample formulations. The method includes determining a set of scores based on the set of sample formulations. The method includes selecting, based on the set of scores and the set of target attributes, a sample formulation from the set of sample formulations having a score greater than remaining scores from the set of scores. The method includes determining an origin associated with the sample formulation. When the origin is included in a pre-determined group, the method includes generating a report including the sample formulation as the chemical product formulation.
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公开(公告)号：US11728012B2
公开(公告)日：2023-08-15
申请号：US17751637
申请日：2022-05-23
发明人： Iraklis Pappas , Bartosz Luczynski , Donghui Wu , Dong Hyun Kim
摘要： 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.
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公开(公告)号：US20230238085A1
公开(公告)日：2023-07-27
申请号：US17868417
申请日：2022-07-19
申请人： SAMSUNG ELECTRONICS CO., LTD. , La Corporation de l’École des Hautes Études Commerciales de Montréal
发明人： MiYoung Jang , HWIDONG NA , Jian Tang , SANGHYUN YOO , HOSHIK LEE
摘要： Provided is a method and apparatus for determining a molecular conformation. The method of determining a molecular conformation includes generating candidate conformations based on one or more artificial neural network (ANN)-based conformation generative model that is based on an artificial neural network (ANN), comparing energy values between the candidate conformations by inputting the candidate conformations to an ANN-based conformation selecting model, and determining a final conformation based on a result of the comparing.
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公开(公告)号：US20230176079A1
公开(公告)日：2023-06-08
申请号：US18078688
申请日：2022-12-09
申请人： Jana Care, Inc.
发明人： Daniel B. Lookadoo , Ashok A. Kumar , Jeremy E. Schonhorn , Christopher M. Uherek , Michal Depa
CPC分类号： G01N33/70 , G01N33/6893 , H04W84/18 , G16C20/10 , G01N33/535 , G01N35/00069
摘要： Platforms for enzymatic assays for biomarkers, including systems, methods, and measuring devices by which a biomarker, such as creatinine, is measured using a small amount of biological fluid, such as blood, plasma, or serum. The measuring device or biosensor can be a test strip including a layered active component assembly positioned between two outer layers which enables multi-step enzymatic reactions operating in kinetic and/or endpoint (in which the reaction is allowed to near completion), and generally includes multiple layers with primary enzyme(s), coupling enzyme(s), and reagents to produce an optical signal correlated to the concentration of a biomarker in the sample. The test strip can be read using a portable optical reader coupled to a smart phone or tablet.
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