HamNet

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.

Conformation-Guided Molecular Representation with Hamiltonian Neural Networks. In ICLR 2021

Note that QM9 dataset is not uploaded to this project due to 100M capacity limit, but it's available on MoleculeNet Dataset. After downloading QM9(structure), just unzip it and copy gdb9.sdf to data/gdb9/ and everything is ok.

You can run the xxx.slurm to reproduce the results claimed in paper.

Run fit.slurm first to train a HamEngine (run fit2.slurm if you don't need adj3_loss)
Run molecule property prediction jobs with the trained HamEngine (molecule conformation generator)

Name		Name	Last commit message	Last commit date
Latest commit History 137 Commits
data		data
logs		logs
net		net
train		train
utils		utils
visualize		visualize
README.md		README.md
eta.py		eta.py
eta.slurm		eta.slurm
fit.slurm		fit.slurm
fit2.slurm		fit2.slurm
fit2_qm9.py		fit2_qm9.py
fit_qm9.py		fit_qm9.py
grad_test.py		grad_test.py
ham_layer.py		ham_layer.py
ham_layer.slurm		ham_layer.slurm
hamnet.slurm		hamnet.slurm
model_test.py		model_test.py
pq_dim.py		pq_dim.py
pq_dim.slurm		pq_dim.slurm
smile.py		smile.py
test.py		test.py
train_esol.py		train_esol.py
train_esol.slurm		train_esol.slurm
train_freesolv.py		train_freesolv.py
train_freesolv.slurm		train_freesolv.slurm
train_lipop.py		train_lipop.py
train_lipop.slurm		train_lipop.slurm
train_qm9.py		train_qm9.py
train_qm9.slurm		train_qm9.slurm
train_tox21.py		train_tox21.py
train_tox21.slurm		train_tox21.slurm

PKUterran/HamNet

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HamNet

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