4 papers
A Large-Scale Dataset and Benchmark: Do Protein-Ligand Models Learn Binding Sites or Just Binding Likelihood?
Zhaohan Meng, Zhen Bai, Ke Yuan +4
Protein-ligand modeling underpins computational drug discovery and molecular design. Existing protein-ligand benchmarks typically evaluate whether a protein and ligand interact and…
Multimodal Fusion with Relational Learning for Molecular Property Prediction
Zhengyang Zhou, Yunrui Li, Pengyu Hong +1
Graph based molecular representation learning is essential for accurately predicting molecular properties in drug discovery and materials science; however, it faces significant cha…
2DNMRGym: An Annotated Experimental Dataset for Atom-Level Molecular Representation Learning in 2D NMR via Surrogate Supervision
Yunrui Li, Hao Xu, Pengyu Hong
Two-dimensional (2D) Nuclear Magnetic Resonance (NMR) spectroscopy, particularly Heteronuclear Single Quantum Coherence (HSQC) spectroscopy, plays a critical role in elucidating mo…
TransPeakNet: Solvent-Aware 2D NMR Prediction via Multi-Task Pre-Training and Unsupervised Learning
Yunrui Li, Hao Xu, Ambrish Kumar +4
Nuclear Magnetic Resonance (NMR) spectroscopy is essential for revealing molecular structure, electronic environment, and dynamics. Accurate NMR shift prediction allows researchers…