Generating molecules by EDMs

EDM can determine xyz coordinates.

EDMs follow rules based on bonding patterns and torsional stress.

Can you learn EDM construction rules with a GAN or a GMM?

Fitted models are compared with a first principles molecule generator that randomly adds bonds based on knowledge of basic bonding rules.

Name		Name	Last commit message	Last commit date
Latest commit History 38 Commits
jax		jax
GMM_struct_diagrams.ipynb		GMM_struct_diagrams.ipynb
Mol_Gen_GAN.ipynb		Mol_Gen_GAN.ipynb
README.md		README.md
SMILES_LSTM_working.ipynb		SMILES_LSTM_working.ipynb
atomID_fromEDM_NN.ipynb		atomID_fromEDM_NN.ipynb
distance.csv		distance.csv
edms.npy		edms.npy
fastminibatch_laptop_MSE_connectivity.ipynb		fastminibatch_laptop_MSE_connectivity.ipynb
first_principles_molgen.ipynb		first_principles_molgen.ipynb
larger_dataset.smi		larger_dataset.smi
lstm_smiles.hdf5		lstm_smiles.hdf5
qm9.ipynb		qm9.ipynb
rand_smiles.csv		rand_smiles.csv
simple_mol_Wgan_1d.ipynb		simple_mol_Wgan_1d.ipynb
simple_mol_Wgan_adjacency.ipynb		simple_mol_Wgan_adjacency.ipynb
simple_mol_gan_1d.ipynb		simple_mol_gan_1d.ipynb
small_dataset.smi		small_dataset.smi
xyz2mol.py		xyz2mol.py

Provide feedback