PhysChem

SEE PhysChem.ipynb FOR DETAILED INSTRUCTION

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 in scripts directory

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.)