2.9.0

What's Changed

• Add more fingerprints (now including rdkit unfolded variants, count and log-count)
• lower memory footprint of validation loss calculations
• Fix sampling issue during training
• Central implementation of fingerprint based similarities in fingerprint_similarity_computations.py
• Expand testing
• Address a few deprecated/warning issues
• Set pandas to pandas<3 since very recent changes to Pandas 3 seem to break a few things.

See #291

Full Changelog: 2.8.0...2.9.0

2.8.0

What's Changed

• Switch to chemap fingerprints by @florian-huber in #289
• Allow turning off progress bars, minor fixes, and more tests by @florian-huber in #290

Full Changelog: 2.7.2...2.8.0

2.7.2

What's Changed

• Remove all the full torch imports by @niekdejonge in #286
• Fix type hinting by @niekdejonge in #287

Full Changelog: 2.7.1...2.7.2

2.7.1 (bug fix)

What's Changed

• Fix load validation by @niekdejonge in #285

Full Changelog: 2.7.0...2.7.1

2.7.0

What's Changed

• Update tutorial by @niekdejonge in #283
• Fix data split by @niekdejonge in #277
• Balance across ionmodes by @niekdejonge in #278
• Added macos-14 (M1 chip) to CI-Build by @niekdejonge in #221
• Add embedding evaluator training to training wrapper by @niekdejonge in #284

Full Changelog: 2.6.0...2.7.0

2.6.0

What's Changed

• Refactor load_model to use factories for settings and model by @florian-huber in #281
• Added notebook for creating supplementary information section 11 by @niekdejonge in #282
• Pytorch update by @florian-huber in #280

Full Changelog: 2.5.5...2.6.0

2.5.5

What's Changed

• remove unused torchvision and update sonarqube pipeline by @florian-huber in #279

Full Changelog: 2.5.4...2.5.5

2.5.4

What's Changed

• Update revisions by @niekdejonge in #275
• add progress bar to embedding computations by @florian-huber in #276

Full Changelog: 2.5.3...2.5.4

2.5.3

What's Changed

• Remove monte carlo since not supported for current models by @niekdejonge in #271
• Update minimum matchms version in setup.py by @niekdejonge in #274
• Update revisions by @niekdejonge in #273

Full Changelog: 2.5.2...2.5.3

2.5.2

What's Changed

• Update tutorials by @niekdejonge in #266
• move to numpy >=2 by @florian-huber in #268

Full Changelog: 2.5.1...2.5.2