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11.发明公开
公开(公告)号：EP4425501A1
公开(公告)日：2024-09-04
申请号：EP23823834.9
申请日：2023-06-08
申请人： DIC Corporation
发明人： NISHIYAMA Yutaro , IMADA Tomoyuki
摘要： To improve a technique of searching for a thermosetting epoxy resin composition. A method of searching for a thermosetting epoxy resin composition executed by an information processor, the method including the steps of: training a plurality of predictive models each corresponding to a target variable using actual data related to a thermosetting epoxy resin composition; and searching for a thermosetting epoxy resin composition with a desired balance of physical properties by inverse analysis using the plurality of predictive models, wherein the actual data include a polymer composition, a structural formula, an epoxy equivalent, and a blending condition related to a thermosetting epoxy resin, and the target variable includes a bending modulus, a bending strain, a bending strength, and a glass transition temperature.
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12.发明公开
公开(公告)号：EP4401082A1
公开(公告)日：2024-07-17
申请号：EP22864609.7
申请日：2022-08-31
申请人： Resonac Corporation
发明人： MINAMI, Takuya , HASHIZUME, Naoki
IPC分类号： G16C20/30 , G16C20/40 , G06F16/907
CPC分类号： G16C20/30 , G16C20/40 , G06F16/907
摘要： A compound safety prediction device (1A) according to the present invention comprises: an input unit (10) for inputting the structural formula of at least one molecule; a safety prediction unit (20) for predicting a safety evaluation of the molecule and computing a confidence score level of the prediction; a similar molecule data searching unit (30) for acquiring the safety evaluation data of a similar molecule similar to the molecule; and an output unit (80) for outputting the result of prediction of the safety evaluation of the molecule, the confidence score level of the prediction, and the safety evaluation data of the similar molecule.
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13.发明公开
公开(公告)号：EP4399733A2
公开(公告)日：2024-07-17
申请号：EP22782980.1
申请日：2022-09-09
CPC分类号： H01J49/0036 , G16C20/20 , G16C20/70 , G06N20/10
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公开(公告)号：EP4394780A1
公开(公告)日：2024-07-03
申请号：EP22216755.3
申请日：2022-12-27
申请人： BASF SE
发明人： Bina, Ali , Niederle, Astrid , Smarason, Sigurdur Vidir , Koltzenburg, Sebastian , Kahle, Klaus , Settels, Wolker , Wang, Ning , Gonzales Maldonado, Sandra , Eldred, Rosona
IPC分类号： G16C20/10 , G16C20/20 , G16C20/40 , G16C20/70 , G06N3/0455
CPC分类号： G16C20/70 , G16C20/40 , G16C20/20 , G16C20/10 , G06N3/0455 , G06N3/047 , G06N3/084 , G06N3/0985 , G06N3/088 , G06N5/01 , G06N7/01
摘要： A method for generating a compressed digital representation of a chemical substance, in particular polymers, includes the steps of receiving (S12) input data being a multimodal representation (2, 12) of a physicochemical property of the chemical substance and indicative of a measurable physicochemical property of the chemical substance; encoding (S13) said input data (2, 12) using a data driven compression model (3, 10) of the chemical substance for generating encoded substance data as a function of the received input data (2, 12); and generating chemical substance data indicative of the measurable physicochemical property of the chemical substance by decoding said encoded substance data using the data driven compression model (3, 10).
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公开(公告)号：EP4202942A1
公开(公告)日：2023-06-28
申请号：EP21216717.5
申请日：2021-12-22
发明人： Clevert, Djork-Arne
摘要： Die vorliegende Erfindung befasst sich mit der Bereitstellung von Informationen zu chemischen Verbindungen. Gegenstände der vorliegenden Erfindung sind ein Verfahren, ein Computersystem und ein Computerprogrammprodukt zur Bereitstellung von Informationen zu chemischen Verbindungen auf Basis von Strukturformeln der chemischen Verbindungen, die bildhaft auf einem Anzeigegerät dargestellt werden.
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公开(公告)号：EP3703062A1
公开(公告)日：2020-09-02
申请号：EP20151364.5
申请日：2020-01-13
申请人： FUJITSU LIMITED
发明人： MITSUI, Takashi
摘要： A method for searching for a compound having a strong interaction with a target molecule includes growing a base fragment molecule and obtaining a grown molecule by performing molecular dynamics calculation using a reactive force field and bonding an atom to the base fragment molecule at a binding site of the target molecule.
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公开(公告)号：EP2567338B1
公开(公告)日：2020-04-08
申请号：EP11741704.8
申请日：2011-05-03
IPC分类号： G16C20/40 , G16C20/80 , G06F16/248 , G06K9/00 , G16C20/90
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19.发明公开
公开(公告)号：EP4250303A1
公开(公告)日：2023-09-27
申请号：EP22217113.4
申请日：2022-12-29
申请人： FUJITSU LIMITED
摘要： A search program comprising instructions which, when executed by a computer, cause the computer to execute processing including: obtaining a first cost value of a first potential that corresponds to interaction between coarse-grained particles, a second cost value of a second potential that corresponds to an angle and a dihedral angle between the particles, and a third cost value of a third potential that corresponds to repulsion and attraction between the particles; and instructing an Ising apparatus to search for a structure of a coarse-grained model with which a total sum of the first cost value, the second cost value, and the third cost value calculated for an entirety of the coarse-grained model that includes a plurality of particles satisfies a predetermined condition.
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