Issues

• remove_outlier_replicates counts NaNs as an actual measured value

  ATOMScience-org/AMPL#419 · Filter by author paulsonak opened on Jan 29, 2026
  

• Update to MorganGenerator

  enhancement
  ATOMScience-org/AMPL#417 · Filter by author paulsonak opened on Jan 9, 2026
  

• AMPL 1.8

  ATOMScience-org/AMPL#416 · Filter by author paulsonak opened on Nov 5, 2025
  5

  

• Random seed may exceed XGBoost's supported int32 range

  ATOMScience-org/AMPL#412 · Filter by author derek1909 opened on Aug 19, 2025
  

• Hybrid mode produces nans.

  ATOMScience-org/AMPL#410 · Filter by author stewarthe6 opened on Aug 5, 2025

• AD index calculation fails for Mordred features

  bug
  ATOMScience-org/AMPL#388 · Filter by author paulsonak opened on Jan 17, 2025
  1

  

• Updates for MT classification model performance evaluation

  bug
  ATOMScience-org/AMPL#382 · Filter by author paulsonak opened on Nov 23, 2024
  2

  

• Use Copilot to Clean up, Improve Docs/Docstring

  enhancement
  ATOMScience-org/AMPL#381 · Filter by author mauvais2 opened on Nov 6, 2024
  

• Remove Unreachable Code in model_pipeline

  ATOMScience-org/AMPL#380 · Filter by author mauvais2 opened on Nov 6, 2024

• Use Copilot to code review

  enhancement
  ATOMScience-org/AMPL#379 · Filter by author mauvais2 opened on Nov 6, 2024
  

• AD index metric warning

  enhancementgood first issue
  ATOMScience-org/AMPL#377 · Filter by author stewarthe6 opened on Oct 8, 2024
  2

• Overloading variable name

  buggood first issue
  ATOMScience-org/AMPL#376 · Filter by author stewarthe6 opened on Oct 8, 2024

• transition MolVS to rdkit native code

  dependenciesenhancement
  ATOMScience-org/AMPL#359 · Filter by author paulsonak opened on Aug 21, 2024

• external_training_data option is broken in predict_from_model_file

  ATOMScience-org/AMPL#353 · Filter by author mcloughlin2 opened on Aug 8, 2024

• Need a better way to control log message verbosity than 'verbose' parameters

  ATOMScience-org/AMPL#341 · Filter by author mcloughlin2 opened on Jul 24, 2024

• xgboost and RF models should support class balancing weights in loss function

  enhancement
  ATOMScience-org/AMPL#318 · Filter by author mcloughlin2 opened on Jun 20, 2024
  1

  

• Support early stopping in xgboost models

  ATOMScience-org/AMPL#315 · Filter by author mcloughlin2 opened on Jun 18, 2024

• Hyperopt search should allow optimizing on any metric, not just r2_score or roc_auc

  ATOMScience-org/AMPL#314 · Filter by author mcloughlin2 opened on Jun 18, 2024

• ECFP4 fingerprints fail to distinguish some very different molecules

  ATOMScience-org/AMPL#311 · Filter by author mcloughlin2 opened on Jun 13, 2024
  1

  

• Provide Links to Keywords in AMPL Tutorials

  enhancementtutorials
  ATOMScience-org/AMPL#305 · Filter by author mauvais2 opened on Jun 1, 2024

• MOE svl scripts

  ATOMScience-org/AMPL#291 · Filter by author stewarthe6 opened on May 1, 2024
  

• Update performance plots to work after pipeline object is destroyed

  enhancement
  ATOMScience-org/AMPL#254 · Filter by author paulsonak opened on Jan 16, 2024

• integrative test test_filesystem_perf_results.py::test_AttentiveFP_results fails with GPU memory error on AzureML NC6sv2 compute SKU

  ATOMScience-org/AMPL#217 · Filter by author bmoxon opened on Apr 5, 2023
  1

• Unable to compute tutorial delaney_NN

  ATOMScience-org/AMPL#199 · Filter by author estahlberg opened on Feb 12, 2023