/PhysChem

Primary LanguagePython

PhysChem

ATTENTION: This project will be no more updated, but it can still be used for reproduction. If you want to reuse our code, please visit MoleculeClub.

Code for paper Deep Molecular Representation Learning via Fusing Physical and Chemical Information in NeurIPS 2021.

Ways to reproduce:

  1. If you want to work on QM9 dataset, please first download datasets of QM9 from Dataset Collection to data/QM9.
  2. Configure '--seed'/'--pos' and hyperparameters in special_config (with defaulf settings in train/config.py), then run the corresponding xxx.py or xxx.slurm

Note that there is a '--pos' option in configuration determining which variant is using:

  1. ConfType.NONE: ChemNet (s.a.)
  2. ConfType.RDKIT: ChemNet (rdkit conf.)
  3. ConfType.NEWTON: PhysChem (for tasks in Table.2/3)
  4. ConfType.ONLY: PhysNet (s.a.)
  5. ConfType.NEWTON_RGT: PhysChem (for tasks in Table.4)
  6. ConfType.REAL: ChemNet (real conf.)
  7. ConfType.SINGLE_CHANNEL: ChemNet (m.t.)