3 papers indexed
Yuxuan Ren, Fan Yang, Jianhua Yao, Yatao Bian
Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across domains, each with its Small molecules, crystals, and proteins all reduce to atoms in 3D space, yet their generative pipelines remain fragmented across…
Yongquan Shi, Zijing Ou, Shiping Wang, Yatao Bian
Learning neural set functions is pivotal to a wide range of important applications, including compound selection in AI-driven drug discovery and product recommendation. Recent work has introduced optimal subset oracles to implicitly learn set functions under practical weakly supe…
Jiatong Li, Weida Wang, Changmeng Zheng, Shufei Zhang, Yatao Bian, Xiao-yong Wei, et al.
Large Language Models (LLMs) have recently shown promise in molecular discovery, yet a gap remains between their probabilistic nature over discrete sequential tokens and the rigid topological constraints of chemical space. This raises the question of whether molecular LLMs can ge…