2 Pull requests merged by 2 people

• Fix batch size calculation for multicomponent

  #1098 merged Dec 24, 2024

• Add a helpful warning when invalid SMILES are passed

  #1124 merged Dec 16, 2024

1 Pull request opened by 1 person

• Fix MCC for DDP and multitask

  #1131 opened Dec 20, 2024

12 Issues closed by 6 people

• [v2 BUG]: Chemprop hopt no best trial found error

  #1129 closed Dec 19, 2024

• [v2 QUESTION]: test dataset of ensemble

  #1130 closed Dec 19, 2024

• [v2 QUESTION]: how to train multiclass models with chemprop v2

  #1103 closed Dec 18, 2024

• [v2 QUESTION]: Molecule-Level 2D Features

  #1127 closed Dec 18, 2024

• [v2 QUESTION]: python module equivalents of -atom-features-path and --atom-descriptors-path

  #1128 closed Dec 18, 2024

• [v2 QUESTION]: Who is the optimal parameter?

  #1126 closed Dec 17, 2024

• [v2 BUG]: ValueError when saving chemprop predictions to file

  #1125 closed Dec 17, 2024

• Issue with masking data in multi-task training

  #1122 closed Dec 16, 2024

• [v2 BUG]:

  #1123 closed Dec 16, 2024

• [v2 QUESTION]: How to add additional features for training classification model using Chemprop ?

  #1118 closed Dec 4, 2024

• protein sequence embeddings as auxiliary features

  #1117 closed Dec 3, 2024

• predictions with v1_rdkit_2d_normalized and no scaling

  #1116 closed Dec 2, 2024

3 Issues opened by 3 people

• [v1 BUG]: error and cost much time

  #1132 opened Dec 24, 2024

• [v2 BUG]: "TypeError in Chemprop hpopt: torch.cat() got invalid arguments during metric computation"

  #1121 opened Dec 7, 2024

• [v2 BUG]: Loading a model with AttentiveAggregation fails from a checkpoint

  #1120 opened Dec 5, 2024

1 Unresolved conversation

Sometimes conversations happen on old items that aren’t yet closed. Here is a list of all the Issues and Pull Requests with unresolved conversations.

• Not use `transform_variance` for unscaled targets

  #1108 commented on Dec 23, 2024 • 1 new comment