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Partial diffusion / optimisation without explicit objective

Status: Open.

#58 In arneschneuing/DiffSBDD;

· adrienchaton opened on Sep 3, 2025

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

Status: Open.

#56 In arneschneuing/DiffSBDD;

· yemanbh opened on Mar 18, 2025

Error with using Inpaint.py

Status: Open.

#55 In arneschneuing/DiffSBDD;

· mljchen102 opened on Mar 13, 2025

Is it normal to encounter "failed" when processing the dataset?

Status: Open.

#54 In arneschneuing/DiffSBDD;

· charlotte0104 opened on Mar 3, 2025

Checkpointed crossdocked_full_atom_cond atom features has no "other" feature in dict

Status: Open.

#53 In arneschneuing/DiffSBDD;

· SanazKaz opened on Feb 25, 2025

openbabel processing error with crossdocked data

Status: Open.

#52 In arneschneuing/DiffSBDD;

· SanazKaz opened on Feb 18, 2025

processing the CrossDocked data and then training are not working.

Status: Open.

#51 In arneschneuing/DiffSBDD;

· psamanta10 opened on Feb 15, 2025

Optimization with fixed atoms

Status: Open.

#50 In arneschneuing/DiffSBDD;

· geraseva opened on Jan 21, 2025

AttributeError: 'Namespace' object has no attribute 'virtual_nodes'

Status: Open.

#48 In arneschneuing/DiffSBDD;

· maple0leaves opened on Nov 21, 2024

Why used different methods to calculate loss-t for training and validation?

Status: Open.

#44 In arneschneuing/DiffSBDD;

· Yuhan-Fei opened on Jul 2, 2024

Scaffold Hopping

Status: Open.

#43 In arneschneuing/DiffSBDD;

· sirine90 opened on Nov 13, 2023

evolutionary algorithm

Status: Open.

#42 In arneschneuing/DiffSBDD;

· TommyBiomodellingAU opened on Nov 13, 2023