The official implementation of the ASGN model. Orginal paper: ASGN: An Active Semi-supervised Graph Neural Network for Molecular Property Prediction. KDD'2020 Accepted.
-
base_model
: Containing SchNet and training code for QM9 and OPV datasets. -
rd_learn
: A baseline using random data selection. -
geo_learn
: Geometric method of active learning like k_center. -
qbc_learn
: Active learning by using query by committee. -
utils
: Dataset preparation and utils functions. -
baselines
: Active learning baselines from google's implementation. -
single_model_al
: contains several baseline models and our method ASGN (in file wsl_al.py) -
exp
: Experiments loggings.
- You need to modify self.PATH in config.py depending on your environment.
1. qm9 download (below link)
https://figshare.com/articles/dataset/Data_for_6095_constitutional_isomers_of_C7H10O2/1057646?backTo=/collections/Quantum_chemistry_structures_and_properties_of_134_kilo_molecules/978904
2. PYTHONPATH=. python utils/pre/qm9_predata.py
3. PYTHONPATH=. python utils/pre/pre_qm.py
4. PYTHONPATH=. python single_model_al/wsl_al.py
- Swav
- Sinkhorn problem end2end 로 바꾸기.
- Multiple clustering
- 다양한 기준으로 클러스터링한다?
- Signal from pseudo label
- student 성능 기반으로 signal 얻기