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1. 发明授权

US11615867B2 Molecular structure editor with version control and simultaneous editing operations 有权
公开(公告)号：US11615867B2
公开(公告)日：2023-03-28
申请号：US16685681
申请日：2019-11-15
申请人： OpenEye Scientific Software, Inc.
发明人： Jharrod Lafon
IPC分类号： G16C20/90 , G16C20/20
摘要： Computer-based methods that permit two or more users to perform simultaneous edits on a digitally encoded molecular structure. The methods use properties of conflict-free replicated data types (CRDT's) and causal trees to provide a distributed system which can manage the life-cycle of virtual molecular structures; including simultaneous editing, versioning, and provenance. Applications of the technology include, but are not limited to: simultaneous computer aided design of molecules in 2D or 3D in which users may be distributed across multiple computers and in which the need for computer time synchronization (offline or online editing) is obviated; version control and provenance tracking of a virtual molecule; and other types of data used in computer aided molecular design activities.

2. 发明申请

US20230093063A1 DEVICES INCLUDING FERROELECTRIC NEMATIC MATERIAL AND METHODS OF FORMING AND USING SAME 有权
公开(公告)号：US20230093063A1
公开(公告)日：2023-03-23
申请号：US17909276
申请日：2021-03-03
申请人： The Regents of the University of Colorado, a body corporate , University of Utah Research Foundation
发明人： Noel A. Clark , Xi Chen , Matthew A. Glaser , Joseph E. Maclennan , Dengpan Dong , Dimitry Bedrov
IPC分类号： G02F1/141 , G02F1/135 , G02F1/01 , G02F1/00 , G21K1/00 , G16C10/00 , G16C20/20
摘要： Devices including nematic liquid crystal-forming molecules are disclosed. The molecules include one or more dipoles and exist in a ferroelectric nematic state. Exemplary devices can further include an electrode for applying an electric field in, for example, and in-plane direction.

3. 发明申请

US20230092234A1 MARKER POLYPEPTIDE OF BOTHROPS ATROX-LIKE THROMBIN AND METHOD THEREOF FOR DETECTING SPECIES SOURCE AND CONTENT OF SNAKE VENOM-LIKE THROMBIN AND APPLICATION 有权
公开(公告)号：US20230092234A1
公开(公告)日：2023-03-23
申请号：US17932301
申请日：2022-09-15
申请人： Shandong Institute for Food and Drug Control , Penglai Nuokang Pharmaceutical Co., Ltd.
发明人： Feng Shi , Weijian Wang , Ruiqing Xian , Liping Gong , Congcong Wang , Baojian Hang , Jing Dong , Honghai Li
IPC分类号： G01N33/68 , G16C20/20
摘要： Disclosed are specifically a marker polypeptide of a Bothrops atrox-like thrombin and a method thereof for detecting species source and content of a snake venom-like thrombin and an application, relating to the technical field of snake venom detection. An amino acid sequence of the marker polypeptide is EAYNGLPAK (SEQ ID NO:1), and the marker polypeptide may be used to detect the species source and content of the snake venom-like thrombin in a sample. The marker polypeptide of the present disclosure may play an important role in characterizing the species source and content of the snake venom-like thrombin in the sample, and fill in the blank of a quality standard of snake venom of the Bothrops atrox.

4. 发明申请

US20230073816A1 Optimization Method and System for Whole Process of Molecular-level Oil Refinery Processing and Storage Medium 有权
公开(公告)号：US20230073816A1
公开(公告)日：2023-03-09
申请号：US18047424
申请日：2022-10-18
申请人： PetroChina Company Limited
发明人： Hangzhou Wang , Yixin Liu , Ye Ji , Wei Duan , Lu Wang
IPC分类号： G16C10/00 , G16C20/10 , G16C20/20 , G16C20/30 , G16C20/70
摘要： An optimization method and system for a whole process of molecular-level oil refinery processing and a storage medium are described. According to an embodiment, for mixed products obtained by prediction from simulation of a molecular-level crude oil processing process, when physical properties of any mixed product do not meet any preset standard, or when a target parameter of the mixed products does not meet a preset condition, the proportion of different fractions entering respective petroleum processing device, an operating parameter in a product prediction model, and a mixing rule for mixing predicted products are adjusted, and the mixed products are re-obtained, until the product properties meet any preset standard and the target parameter meets the preset condition. Final predicted products are predicted by adjusting the proportion of fractions for secondary processing, and the production efficiency is improved by means of the simulation optimization of a production process.

5. 发明授权

US11581067B2 Method and apparatus for generating a chemical structure using a neural network 有权
公开(公告)号：US11581067B2
公开(公告)日：2023-02-14
申请号：US16156709
申请日：2018-10-10
申请人： SAMSUNG ELECTRONICS CO., LTD. , RESEARCH & BUSINESS FOUNDATION SUNGKYUNKWAN UNIVERSITY
发明人： Youngchun Kwon , Seokho Kang , Kyungdoc Kim , Jiho Yoo , Younsuk Choi
IPC分类号： G16C20/40 , G06N3/04 , G06N3/08 , G16C20/80 , G16C20/50 , G16C20/70 , G16C20/00 , G06N3/06 , G16C99/00 , G06N3/02 , G16C60/00 , G16B15/00 , G01N37/00 , G16C20/20 , G16C20/30 , G06N3/12 , G06N3/126
摘要： A method of generating a chemical structure performed by a neural network device includes receiving a target property value and a target structure characteristic value; selecting first generation descriptors; generating second generation descriptors; determining, using a first neural network of the neural network device, property values of the second generation descriptors; determining, using a second neural network of the neural network device, structure characteristic values of the second generation descriptors; selecting, from the second generation descriptors, candidate descriptors that satisfy the target property value and the target structure characteristic value; and generating, using the second neural network of the neural network device, chemical structures for the selected candidate descriptors.

6. 发明申请

US20220406417A1 MACHINE LEARNING DRIVEN CHEMICAL COMPOUND REPLACEMENT TECHNOLOGY 有权
公开(公告)号：US20220406417A1
公开(公告)日：2022-12-22
申请号：US17713390
申请日：2022-04-05
申请人： NotCo Delaware, LLC
发明人： Kyohei Kaneko , Nathan O'Hara , Isadora Nun , Aadit Patel , Kavitakumari Solanki , Karim Pichara
IPC分类号： G16C20/70 , G16B99/00 , G06N3/08 , G16C20/20 , G06N3/04 , G16C20/50 , G16B40/00 , G16C20/40
摘要： Techniques to suggest alternative chemical compounds that can be used to recreate or mimic a target flavor using artificial intelligence are disclosed. A neural network based model is trained on source chemical compounds and their corresponding flavors and odors. The neural network-based model learns compound embeddings of the source chemical compounds and a target chemical compound of a food item. From the compound embeddings, one or more chemical compounds that are closest to the target chemical compound may be determined by a distance metric. Each suggested chemical compound is an alternative that can be used to recreate functional features of the target chemical compound.

7. 发明申请

US20220292572A1 SYSTEM AND METHOD FOR CUSTOMIZING FORMULATIONS OF A CONSUMER CHEMICAL PRODUCT 有权
公开(公告)号：US20220292572A1
公开(公告)日：2022-09-15
申请号：US17637502
申请日：2020-09-23
申请人： BASF SE
发明人： Jian Zhang , Srikanth Vaduvur , Flavia Ferro , Kit Shan Cheung , Li Jun Chen
IPC分类号： G06Q30/06 , G16C20/20 , G16C20/90
摘要： The present invention relates to a method for customizing formulations of a consumer chemical product, comprising the steps of: receiving a selection of navigation item, each of the navigation items directed at a strategy for customizing formulations of the consumer chemical product; receiving one or more inputs specifying characteristic information on the desired consumer chemical product and/or on the relevant personal features of the targeted consumers, and receiving one or more inputs for selecting the feedback on the existing consumer chemical products from the consumers or the markets, all the inputs being prepared under the selected navigation item; retrieving, from a first product database including product information of the existing consumer chemical products and preferences of consumers and market for the existing consumer chemical products, sub-items of the selected navigation item that meet the requirements as to the characteristic information; ranking the retrieved sub-items of the selected navigation item according to the feedback on the existing consumer chemical products from the consumers or the markets to provide a list of ranked sub-items of the selected navigation item; and recommending, from a second formulation database including a number of formulations different from those of the existing consumer chemical products, at least one candidate formulation according to one of top ranking sub-items in the list of ranked sub-items of the selected navigation item. The present invention further relates to a computer readable medium and a system comprising a server.

8. 发明申请

US20220189587A1 GENERATION OF CODES FOR CHEMICAL STRUCTURES FROM NMR SPECTROSCOPY DATA 有权
公开(公告)号：US20220189587A1
公开(公告)日：2022-06-16
申请号：US17644527
申请日：2021-12-15
申请人： Bayer Aktiengesellschaft
发明人： Djork-Arne CLEVERT , Jan Robin WINTER
IPC分类号： G16C20/20 , G06F30/27 , G16C20/70
摘要： A method of generating codes for chemical structures from NMR spectroscopy data comprises receiving spectroscopic data of a chemical compound, inputting the spectroscopic data into a first artificial neural network to generate molecular descriptors, receiving a molecular descriptor from the first artificial neural network, inputting the molecular descriptor a second artificial neural network to convert structure data of the chemical reference compounds to molecular descriptors and to convert the molecular descriptors back to the structure data, and receiving structure data of the chemical compound from the second artificial neural network.

9. 发明授权

US11353394B2 Deformulation techniques for deducing the composition of a material from a spectrogram 有权
公开(公告)号：US11353394B2
公开(公告)日：2022-06-07
申请号：US16948760
申请日：2020-09-30
申请人： X Development LLC
发明人： Gearoid Murphy , Artem Goncharuk , Lance Co Ting Keh , Diosdado Rey Banatao , Sujit Sanjeev
IPC分类号： G01N21/31 , G01J3/28 , G16C20/20 , G01N33/52
摘要： The present disclosure relates to techniques for deformulating the spectra of arbitrary compound formulations such as polymer formulations into their chemical components. Particularly, aspects of the present disclosure are directed to obtaining an initial set of spectra for a plurality of samples comprising pure samples and composite samples, constructing a basis set of spectra for a plurality of pure samples based on the initial set of spectra, and providing or outputting the basis set of spectrum. The basis set of spectra is constructed in an iterative process that attempts to decompose, using a decomposition algorithm or model, the spectrum from the initial set of spectra in order to differentiate the pure samples from the composite samples. The basis set of spectra may then be used to deduce the composition of a material from a spectrogram.

10. 发明申请

US20220157193A1 MECHANISMS AUTHORING TOOL AND DATA COLLECTION SYSTEM 有权
公开(公告)号：US20220157193A1
公开(公告)日：2022-05-19
申请号：US17435647
申请日：2020-03-02
申请人： Julia English WINTER , Joseph ENGALAN
发明人： Julia English WINTER , Joseph ENGALAN
IPC分类号： G09B23/24 , G09B23/26 , G16C20/80 , G16C20/20
摘要： A method for authoring and using a chemical mechanism includes a step of authoring a chemical mechanism problem to be solved by a user with an authoring tool. The chemical mechanism problem presents a user with chemical renderings of starting chemical compounds to be rearranged in a predetermined series of steps to form a predetermined final chemical compound. The authoring tool being implemented by an authoring computer device having a processor and a display. The chemical renderings of the starting chemical compounds are intended to be displayed on a user computer device. Therefore, the steps of the chemical problem created by the author recorded to a suitable storage medium. A series of inputs from the user are received on a user tool on the user computer device for moving atoms and or bonds in the chemical rendering of the starting chemical compounds to reproduce a chemical mechanism.

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