公开(公告)号：US20250037806A1

公开(公告)日：2025-01-30

申请号：US18717362

申请日：2023-04-20

Applicant: Beijing Bytedance Network Technology Co., Ltd. ,  Lemon Inc.

Inventor： Xiang GAO ,  Weihao GAO ,  Wenzhi XIAO ,  Zhirui WANG ,  Liang XIANG ,  Chong WANG

IPC: G16C20/70

Abstract: According to implementations of the present disclosure, a method, apparatus, device and medium for managing molecular prediction is provided. In the method, an upstream model is obtained from a portion of network layers in a pretrained model, the pretrained model describing an association between a molecular structure and molecular energy. A downstream model is determined based on a molecular prediction purpose, and an output layer of the downstream model is determined based on the molecular prediction purpose. A molecular prediction model is generated based on the upstream model and the downstream model, the molecular prediction model describing an association between a molecular structure and a molecular prediction purpose associated with the molecular structure. Since the upstream model may have extensive knowledge related to molecules, the amount of training data required to train the molecular prediction model that is generated based on the upstream model and the downstream model may be reduced.