知搜-全球专利检索

  1. 登录
  2. 注册

搜索结果

81 条记录 (耗时 0.045 秒)

    Novel and efficient Graph neural network (GNN) for accurate chemical property prediction
    4.
    发明申请
    Novel and efficient Graph neural network (GNN) for accurate chemical property prediction 有权

    公开(公告)号：US20220406416A1

    公开(公告)日：2022-12-22

    申请号：US17843341

    申请日：2022-06-17

    申请人： University of Southern California

    发明人： Daniel Sylvinson Muthiah Ravinson ,  Mark E. Thompson

    IPC分类号： G16C20/30 ,  G16C20/60 ,  G16C10/00 ,  G16C20/70

    摘要： A method for selecting a material having a desired molecular property comprises generating a combinatorial library of molecule structures derived from a core molecular structure, splitting the library into a training set configured to train a graph neural network (GNN) machine learning (ML) model, a test set configured to test the validity of and assess accuracy of the GNN model, and a prediction set where predictions are made using the GNN model, optimizing geometries of the molecular structures, computing excited state energies of the optimized geometries, encoding molecular structure information into a matrix, determining three mutually orthogonal principal axes, transforming spatial coordinates into mutually orthogonal coordinates, constructing a molecular graph with n nodes, feeding the molecular graph into the GNN model as an input, and selecting a material having a suitable desired molecular property based on the output of the GNN model.

    Organic electroluminescent materials and devices
    8.
    发明授权
    Organic electroluminescent materials and devices 有权

    公开(公告)号：US10121975B2

    公开(公告)日：2018-11-06

    申请号：US14302042

    申请日：2014-06-11

    申请人： University of Southern California

    发明人： Mark E. Thompson ,  Yifei Liu ,  Peter I. Djurovich

    IPC分类号： H01L51/54 ,  C09K11/06 ,  H01L51/00 ,  C07F15/00 ,  H01L51/50

    摘要： A compound comprising a ligand LA selected from: as well as, devices and formulations containing the compound are disclosed. In the compounds, independently X1-X6 are CH or N; Y1-Y12 are independently selected from CH, N, and C-APR1′R1″; when present, exactly one of Y1 through Y12 is C-APR1′R1″ in LA8; A is selected from a single bond, —CRARB—, —NRA—, —O—, —S— and —SiRARB—; and R, R1′, R1″, R2, R3, RA, and RB are each independently a substituent selected from hydrogen, deuterium, alkyl, cycloalkyl, aryl, and combinations thereof. The P-atom of the ligand LA is bonded to a metal M having an atomic weight of at least 40.