Yeman Brhane Hagos issues

Results 4 issues of


                                            Yeman Brhane Hagos

About ligand poses file naming and actual ligand PDB Ids

I am trying to understand the CrossDocked2020 dataset. In the dataset there are multiple ligands poses associated with a given receptor. For example, I am showing receptor and ligand file...

Is there a paper describing derivation of AutoDockVina scoring functions?

In the original publication of AutoDock vina it is mentioned , "The scoring function derivation will be described in a separate publication". Has this happened?

About ligand poses file naming and actual ligand PDB Ids

I am trying to understand the CrossDocked2020 dataset within the crossdocked_pocket10.tar.gz file. In the dataset there are multiple ligands poses associated with a given receptor. For example, I am showing...

Why reconstruction loss aggregation during training is applied over the whole batch instead of only over the relevant samples?

In line 297 in the lightning_modules.py file, the reconstruction loss was aggregated over the whole batch: ` "info['loss_0'] = loss_0.mean(0)" ` but in conditional_model.py from line 291 to 294 lines...