4 papers
One Sequence, Many Decodings: CAGenMol-2 Recasts Drug Design as Masked Molecular Inference
Yanting Li, Enyan Dai, Lei Wang +2
Drug design couples property evaluation, conditional generation, structure-based design, and local optimization, yet machine learning systems typically address these capabilities w…
CAGenMol: Condition-Aware Diffusion Language Model for Goal-Directed Molecular Generation
Yanting Li, Zhuoyang Jiang, Enyan Dai +3
Goal-directed molecular generation requires satisfying heterogeneous constraints such as protein--ligand compatibility and multi-objective drug-like properties, yet existing method…
Quantum-Enhanced Multi-Task Learning with Learnable Weighting for Pharmacokinetic and Toxicity Prediction
Han Zhang, Fengji Ma, Jiamin Su +4
Prediction for ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) plays a crucial role in drug discovery and development, accelerating the screening and optimiza…
HSA-Net: Hierarchical and Structure-Aware Framework for Efficient and Scalable Molecular Language Modeling
Zihang Shao, Wentao Lei, Lei Wang +2
Molecular representation learning, a cornerstone for downstream tasks like molecular captioning and molecular property prediction, heavily relies on Graph Neural Networks (GNN). Ho…