#molecular optimization

Daojian Zeng, Tianle Li, Jiahao Yang, Jiacai Yi, Xieping Gao, Lincheng Jiang, Tengfei Ma, Xiangxiang Zeng

MAMO is a multi-agent molecular design framework that simulates expert collaboration. Specialized agents optimize individual objectives while a central scheduler reallocates tasks from evaluation feedback, balancing conflicting properties.

Jiacai Yi, Ziyi Yang, Wentao Zhao, Zhijiang Yang, Xiaochen Zhang, Chengkun Wu, Aiping Lu, Dongsheng Cao

Drug discovery and development constitute a laborious and costly undertaking. The success of a drug hinges not only on good efficacy but also on acceptable ADMET properties. ChemMORT is an automatic ADMET optimization…