1 citations · 2 across the 4 of their papers we have counts for
4 papers
De Novo Molecular Generation from Mass Spectra via Many-Body Enhanced Diffusion
Xichen Sun, Wentao Wei, Jiahua Rao +2
Molecular structure generation from mass spectrometry is fundamental for understanding cellular metabolism and discovering novel compounds. Although tandem mass spectrometry (MS/MS…
Fitness aligned structural modeling enables scalable virtual screening with AuroBind
Zhongyue Zhang, Jiahua Rao, Jie Zhong +22
Most human proteins remain undrugged, over 96% of human proteins remain unexploited by approved therapeutics. While structure-based virtual screening promises to expand the druggab…
A 3D pocket-aware and affinity-guided diffusion model for lead optimization
Anjie Qiao, Junjie Xie, Weifeng Huang +7
Molecular optimization, aimed at improving binding affinity or other molecular properties, is a crucial task in drug discovery that often relies on the expertise of medicinal chemi…
Incorporating Retrieval-based Causal Learning with Information Bottlenecks for Interpretable Graph Neural Networks
Jiahua Rao, Jiancong Xie, Hanjing Lin +3
Graph Neural Networks (GNNs) have gained considerable traction for their capability to effectively process topological data, yet their interpretability remains a critical concern.…