2 papers
cs.LG2025
MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra
Liang Wang, Shaozhen Liu, Yu Rong +3
Establishing the relationship between 3D structures and the energy states of molecular systems has proven to be a promising approach for learning 3D molecular representations. Howe…
cs.LG2024
Pin-Tuning: Parameter-Efficient In-Context Tuning for Few-Shot Molecular Property Prediction
Liang Wang, Qiang Liu, Shaozhen Liu +2
Molecular property prediction (MPP) is integral to drug discovery and material science, but often faces the challenge of data scarcity in real-world scenarios. Addressing this, few…