GeoLDM
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MinkaiXu
Geometric Latent Diffusion Models for 3D Molecule Generation
My trained GeoLDM conditional generative models by homo\lumo\mu are 384meV\644meV\1.36D separately. why?
Hi， I try to use the main_geom_drugs,py to run , but it seems to have some error,  And I also try to solve it, but it maybe is the...
How long does it take to train the model on qm9 for 3000 epochs with batch size of 64? On my machine it seems like even one epoch would take...
Hello. Thank you for making this great work open-source. Would it be possible to also share the pre-trained QM9 conditional generation checkpoints used in the GeoLDM manuscript? Best, Alex
Hello, Minkai: I found in the VAE encoder that you implemented the reparameteraztion process `z_xh
Hey Minkai, thanks for sharing your promising work. Is there a way to convert the output to some other format like pdbtq/pdb, Chem.Mol, or a smiles/SELFies Object? (I can only...
Hi Minkai! Thank you for sharing the code! Just one quick question regarding the format of h data throughout the training and sampling process. At first, h is defined as...
Hi Minkai, Thank you for sharing this work! When I analyze the sampling results of GeoLDM, I found the latent variable `z_x` is almost equal to the decoded atom positions....
HI MinkaiXu, The paper looks very exciting. I have a small input dataset with SMILES and an associated experimental property. Is there a simplified documentation on how I can try...
