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公开(公告)号：US20240257921A1
公开(公告)日：2024-08-01
申请号：US18635717
申请日：2024-04-15
Applicant: SRI International
Inventor： Peter B. Madrid , Nathan Collins , Mario Latendresse , Jeremiah Malerich , Markus Krummenacker
Abstract: Retrosynthetic methods are described for determining one or more optimal synthetic routes to generate a target compound.
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公开(公告)号：US20240249800A1
公开(公告)日：2024-07-25
申请号：US18179621
申请日：2023-03-07
Applicant: Microsoft Technology Licensing, LLC
Inventor： Leon Immanuel KLEIN , Yue Kwang FOONG , Tor Erlend FJELDE , Bruno Kacper MLODOZENIEC , Marc Manuel Johannes BROCKSCHMIDT , Reinhard Sebastian Bernhard NOWOZIN , Frank NOE , Ryota TOMIOKA
Abstract: A computerized method for forecasting a future conformation of a molecular system based on a current conformation of the molecular system comprises (a) receiving the current conformation in a trained machine-learning model that has been previously trained to map a plurality of conformations received to a corresponding plurality of conformations proposed; (b) mapping the current conformation to a proposed conformation via the trained machine-learning model, wherein the proposed conformation is appended to a Markov chain; and (c) returning the proposed conformation as the future conformation.
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公开(公告)号：US20240177809A1
公开(公告)日：2024-05-30
申请号：US18087779
申请日：2022-12-22
Applicant: Multiverse Computing, S.L.
Inventor： Román ORÚS , Saeed JAHROMI
Abstract: A computer-implemented method includes processing a predetermined machine learning routine of a tensor network that defines layers of tensors in the routine, which is adapted for a regression problem of fermionic systems that are molecules or chemical reactions. Each tensor of the tensor network of the predetermined machine learning routine is converted into a parity preserving tensor. A sign swap tensor is introduced in the tensor network at each crossing of legs of different tensors in the tensor network. Thus, implementing anticommutation fermionic operator; inputting a first many-body problem modeling a first fermionic system in the processed predetermined machine learning routine, the first fermionic system being a molecule or a chemical reaction; and outputting from the processed predetermined machine learning routine at least one parameter for the first fermionic system after having inputted the first many-body problem. At least one parameter is inferred by the processed predetermined machine learning routine.
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4.发明公开公开(公告)号：US20240153595A1
公开(公告)日：2024-05-09
申请号：US18502852
申请日：2023-11-06
Applicant: QPIVOLTA TECHNOLOGIES PRIVATE LIMITED
Inventor： NAWAF ALAMPARA , ASWANTH KRISHNAN , NAGENDRA NAGARAJA
Abstract: The embodiments herein provide a system and method for performing accelerated molecular dynamics computer simulations with uncertainty-aware neural networks. The embodiments herein utilize a computational method to simulate the dynamics of atoms in a multi-element system using accelerated molecular dynamics using neural networks (NN) without compromising the accuracy. The formulated method involves simulating the system using ab initio molecular dynamics (AIMD) for a certain number of steps, which are utilized, to train the NN. Further, the trained NN can infer the further steps of the simulation. Here, the uncertainty of the prediction is closely monitored by incorporating uncertainty quantification into NN models. Uncertainty over the threshold indicates the need for more training and hence the usage of AIMD for a few more steps. Therefore, the embodiments herein help in delivering an accurate simulation results at an accelerated speed.
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公开(公告)号：US20240120035A1
公开(公告)日：2024-04-11
申请号：US18221394
申请日：2023-07-13
Applicant: Fujitsu Limited
Inventor： Eiji OHTA
Abstract: A non-transitory computer-readable recording medium stores a program for causing a computer to execute a process, the process includes in repeat calculation of electron density of a substance by a self-consistent field method that uses a specific number of wave functions according to cutoff energy, executing a second electron density calculation at an (N+1)-th time (N is an integer greater than or equal to 1) by applying second cutoff energy of a value smaller than first cutoff energy applied to an first electron density calculation at an N-th time, determining whether the electron density obtained by the second electron density calculation at the (N+1)-th time satisfies a predetermined condition, and outputting the value of the second cutoff energy in a case where the condition is not satisfied.
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Patent Agency Ranking
公开(公告)号：US20240038325A1
公开(公告)日：2024-02-01
申请号：US18122251
申请日：2023-03-16
Applicant: ZHEJIANG LAB
Inventor： Shang YU , Zhipeng ZHONG , Liang XU , Jianshun TANG , Yitao WANG
Abstract: The application discloses a reverse virtual screening platform and method based on programmable quantum computing, the method includes the following steps: S1, for a given micromolecule and a target protein molecule, calculating a binding interaction graph of the given micromolecule and the target protein molecule on a computer according to different distances between pharmacophores; S2, encoding, according to an adjacency matrix of the binding interaction graph, the binding interaction graph into a quantum reverse virtual screening platform by decomposing the adjacency matrix; and S3, performing Gaussian boson sampling by the quantum reverse virtual screening platform. The reverse virtual screening platform and method based on programmable quantum computing provided by the present application are implemented by an optical quantum computer system based on a time domain.
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公开(公告)号：US20230392184A1
公开(公告)日：2023-12-07
申请号：US18446048
申请日：2023-08-08
Applicant: PHAST CORP.
Inventor： Kwangmin SON , Roman STOCKER
CPC classification number: C12Q1/04 , G02B21/0084 , G02B21/365 , C40B30/06 , C40B40/02 , G01N33/9446 , G16C10/00
Abstract: Among other things, motility of at least one individual microorganism or a change in motility of at least one individual microorganism or both is or are characterized. The characterized motility or change in motility is used to detect the presence or count of the at least one individual microorganism, or determine the identity of a species or strain of the at least one individual microorganism, or determine a susceptibility of the at least one individual microorganism to one or more antibiotics or other antimicrobials.
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8.发明公开公开(公告)号：US20230281465A1
公开(公告)日：2023-09-07
申请号：US18315422
申请日：2023-05-10
Inventor： Evan Nathaniel Feinberg , Vijay Satyanand Pande , Bharath Ramsundar
CPC classification number: G06N3/126 , G06N3/08 , G16C20/30 , G16C20/70 , G06N3/02 , G16B15/30 , G16C10/00
Abstract: Systems and methods for spatial graph convolutions in accordance with embodiments of the invention are illustrated. One embodiment includes a method for predicting characteristics for molecules, wherein the method includes performing a first set of graph convolutions with a spatial graph representation of a set of molecules, wherein the first set of graph convolutions are based on bonds between the set of molecules, performing a second set of graph convolutions with the spatial graph representation, wherein the second set of graph convolutions are based on at least a distance between each atom and other atoms of the set of molecules, performing a graph gather with the spatial graph representation to produce a feature vector, and predicting a set of one or more characteristics for the set of molecules based on the feature vector.
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9.发明申请公开(公告)号：US20190079812A1
公开(公告)日：2019-03-14
申请号：US15772518
申请日：2016-10-28
Inventor： Muthukumarasamy KARTHIKEYAN , Renu VYAS
CPC classification number: G06F9/543 , G06F9/445 , G06F9/4451 , G06F9/4843 , G06F9/4856 , G06F9/4881 , G06F9/54 , G06F17/2785 , G06Q10/107 , G16B15/00 , G16C10/00 , G16C20/50 , G16C20/90 , G16C99/00
Abstract: An automated method for remote computing of molecular docking and dynamics from one or more jobs in a network of plurality of users. The invention employs a system to execute the method comprising at least one user device, a remote computing server and a remote database. The job defining action tags are received and scanned by the remote server. A semantic analysis is performed on the jobs to distinguish between customized and non-customized tasks. A data analysis of the jobs is packaged in a compressed format. The user is continually updated of the job status. A public link is generated and sent to the user to download the results. The link is disabled after the downloading of the results to ensure the security of the data. The method avoids any duplication of jobs and can be performed even when the user is offline.
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公开(公告)号：US20180096112A1
公开(公告)日：2018-04-05
申请号：US15711365
申请日：2017-09-21
Applicant: C4X Discovery Limited
Inventor： Charles Douglas Blundell , Andrew Almond
Abstract: The present invention relates to a method for determining three-dimensional structures of molecules, particularly, but not exclusively, dynamic organic molecules of biological interest such as peptides, carbohydrates, proteins and drug molecules. A first aspect of the present invention provides a method for generating data representing an ensemble of three-dimensional structures of a molecule, the molecule comprising first and second atoms linked by at least one bond, said bond having an associated angle, and the angle varying to generate a plurality of three-dimensional structures of said molecule, the method comprising: receiving data representing said molecule, said data comprising data indicating variability of said angle; and generating an ensemble of structures such that the angle has an associated value selected based upon said variability. A second aspect of the present invention provides a computer implemented method for simulating the variability of the three-dimensional structure of a molecule.
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