10 citations · 21 across the 11 of their papers we have counts for
8 papers · 1 filter
BindCLIP: A Unified Contrastive-Generative Representation Learning Framework for Virtual Screening
Anjie Qiao, Zhen Wang, Yaliang Li +2
Virtual screening aims to efficiently identify active ligands from massive chemical libraries for a given target pocket. Recent CLIP-style models such as DrugCLIP enable scalable v…
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…
A Novel Framework for Multi-Modal Protein Representation Learning
Runjie Zheng, Zhen Wang, Anjie Qiao +3
Accurate protein function prediction requires integrating heterogeneous intrinsic signals (e.g., sequence and structure) with noisy extrinsic contexts (e.g., protein-protein intera…
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.…
Communicative Subgraph Representation Learning for Multi-Relational Inductive Drug-Gene Interaction Prediction
Jiahua Rao, Shuangjia Zheng, Sijie Mai +1
Illuminating the interconnections between drugs and genes is an important topic in drug development and precision medicine. Currently, computational predictions of drug-gene intera…
Learning Attributed Graph Representations with Communicative Message Passing Transformer
Jianwen Chen, Shuangjia Zheng, Ying Song +2
Constructing appropriate representations of molecules lies at the core of numerous tasks such as material science, chemistry and drug designs. Recent researches abstract molecules…