8 papers
Learning-based density-equalizing map
Yanwen Huang, Lok Ming Lui, Gary P. T. Choi
Density-equalizing map (DEM) serves as a powerful technique for creating shape deformations with the area changes reflecting an underlying density function. In recent decades, DEM…
Large Language Model as Universal Retriever in Industrial-Scale Recommender System
Junguang Jiang, Yanwen Huang, Bin Liu +6
In real-world recommender systems, different retrieval objectives are typically addressed using task-specific datasets with carefully designed model architectures. We demonstrate t…
PharmAgents: Building a Virtual Pharma with Large Language Model Agents
Bowen Gao, Yanwen Huang, Yiqiao Liu +4
The discovery of novel small molecule drugs remains a critical scientific challenge with far-reaching implications for treating diseases and advancing human health. Traditional dru…
Pushing the boundaries of Structure-Based Drug Design through Collaboration with Large Language Models
Bowen Gao, Yanwen Huang, Yiqiao Liu +4
Structure-Based Drug Design (SBDD) has revolutionized drug discovery by enabling the rational design of molecules for specific protein targets. Despite significant advancements in…
MoleculeCLA: Rethinking Molecular Benchmark via Computational Ligand-Target Binding Analysis
Shikun Feng, Jiaxin Zheng, Yinjun Jia +4
Molecular representation learning is pivotal for various molecular property prediction tasks related to drug discovery. Robust and accurate benchmarks are essential for refining an…
From Theory to Therapy: Reframing SBDD Model Evaluation via Practical Metrics
Bowen Gao, Haichuan Tan, Yanwen Huang +5
Recent advancements in structure-based drug design (SBDD) have significantly enhanced the efficiency and precision of drug discovery by generating molecules tailored to bind specif…