Balancing the Functionality and Biocompatibility of Materials with a Deep-Learning-Based Inverse Design Framework  

作　　者：Xiaofang Li Hanle Chen Jiachen Yan Guohong Liu Chengjun Li Xiaoxia Zhou Yan Wang Yinbao Wu Bing Yan Xiliang Yan 

机构地区：[1]Institute of Environmental Research at Greater Bay Area,Key Laboratory for Water Quality and Conservation of the Pearl River Delta,Ministry of Education,Guangzhou University,Guangzhou 510006,China [2]School of Health,Guangzhou Vocational University of Science and Technology,Guangzhou 510555,China [3]College of Animal Science,South China Agricultural University,Guangzhou 510642,China

出　　处：《Environment & Health》2024年第12期875-885,共11页环境与健康(英文)

基　　金：supported by the National Natural Science Foundation of China(22106025,22036002);the Introduced Innovative R&D Team Project under the“The Pearl River Talent Recruitment Program”of Guangdong Province(2019ZT08L387);the Basic and Applied Basic Research Foundation of Guangzhou,China(202201010541);the Guangdong Basic and Applied Basic Research Foundation(2022A1515111082).

摘　　要：The rational design of molecules with the desired functionality presents a significant challenge in chemistry.Moreover,it is worth noting that making chemicals safe and sustainable is crucial to bringing them to the market.To address this,we propose a novel deep learning framework developed explicitly for inverse design of molecules with both functionality and biocompatibility.This innovative approach comprises two predictive models and one generative model,facilitating the targeted screening of novel molecules from created virtual chemical space.Our method’s versatility is highlighted in the inverse design process,where it successfully generates molecules with specified motifs or composition,discovers synthetically accessible molecules,and jointly targets functional and safe properties beyond the training regime.The utility of this method is demonstrated in its ability to design ionic liquids(ILs)with enhanced antibacterial properties and reduced cytotoxicity,addressing the issue of balancing functionality and biocompatibility in molecular design.

关 键 词：inverse design biocompatible materials antibiotic-free strategy generative models virtual screening 

分 类 号：TP3[自动化与计算机技术—计算机科学与技术]