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cs.CL2025
Enhancing Molecular Property Prediction with Knowledge from Large Language Models
Peng Zhou, Lai Hou Tim, Zhixiang Cheng +4
Predicting molecular properties is a critical component of drug discovery. Recent advances in deep learning, particularly Graph Neural Networks (GNNs), have enabled end-to-end lear…
cs.CL2024
Instruction Multi-Constraint Molecular Generation Using a Teacher-Student Large Language Model
Peng Zhou, Jianmin Wang, Chunyan Li +11
While various models and computational tools have been proposed for structure and property analysis of molecules, generating molecules that conform to all desired structures and pr…