ECloudGen: Leveraging Electron Clouds as a Latent Variable to Scale Up Structure-based Molecular Design
Odin Zhang, Jieyu Jin, Zhenxing Wu, Jintu Zhang, Po Yuan, Yuntao Yu, Haitao Lin, Haiyang Zhong, Xujun Zhang, Chenqing Hua, Weibo Zhao, Zhengshuo Zhang, Kejun Ying, Yufei Huang, Huifeng Zhao, , Tingjun Hou
ECloudGen improves molecular design by using electron clouds as latent variables, generating more potent binders and exploring broader chemical space than existing methods.
Nature Computational Science · Oct 15, 2025Peer-reviewedBioinformatics