MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra

Implementation for paper: MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra

This is the code for the ICLR'25 Paper: MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra.

Usage

Please refer to the scripts in the scripts/ directory for pre-training and fine-tuning.

Requirements

• Python >= 3.10
• torch>=2.3.1
• torch_cluster>=1.6.3
• torch_geometric>=2.6.1
• torch_scatter>=2.1.2
• ase>=3.23.0
• h5py>=3.11.0
• matplotlib>=3.10.0
• numpy>=1.26.3
• pytorch_lightning>=1.3.8
• PyYAML>=5.4.1
• tqdm>=4.66.5

Citation

Please cite our paper if you use the code:

@inproceedings{wang2025molspectra,
  author       = {Liang Wang and Shaozhen Liu and Yu Rong and Deli Zhao and Qiang Liu and Shu Wu and Liang Wang},
  title        = {MolSpectra: Pre-training 3D Molecular Representation with Multi-modal Energy Spectra},
  booktitle    = {ICLR},
  year         = {2025}
}