kjappelbaum/mofdscribe

Issues

• use featurizer name in feature name of all featurizers

  #431 opened 2 years ago by kjappelbaum
  4

• ModuleNotFoundError

  #456 opened a year ago by mehradans92
  1

• featurizer RACS() returns arrays containing NaNs

  #457 opened a year ago by mehradans92
  2

• FileNotFoundError: [Errno 2] No such file or directory: 'network'

  #450 opened 2 years ago by KP-303
  3

• Check conda installation

  #453 opened 2 years ago by kjappelbaum
  3

• Update README with paper!

  #455 opened a year ago by Andrew-S-Rosen
  0

• Example on BU

  #454 opened a year ago by LTJer
  2

• implement grid RDF

  #416 opened 2 years ago by kjappelbaum
  1

• How do I change probe radius for sa?

  #451 opened 2 years ago by KP-303
  2

• return indices for substructure in `PHImage`

  #448 opened 2 years ago by kjappelbaum
  0

• PHImage: implement helper that maps pixel indices to birth/death/persistence

  #439 opened 2 years ago by kjappelbaum
  0

• Using RF code, or other non-CIF input, to calculate surface area

  #447 opened 2 years ago by KP-303
  6

• models to benchmark

  #437 opened 2 years ago by kjappelbaum
  2

• update citation to Central Sci article

  #445 opened 2 years ago by kjappelbaum
  0

• text featurizer should also return numpy array

  #442 opened 2 years ago by kjappelbaum
  0

• add RCSR code to text description.

  #443 opened 2 years ago by kjappelbaum
  0

• implement "text" featurizer

  #440 opened 2 years ago by kjappelbaum
  0

• Add open-metal-sites featurizer

  #438 opened 2 years ago by kjappelbaum
  0

• Add 2D energy histogram

  #436 opened 2 years ago by kjappelbaum
  0

• add xtb features

  #435 opened 2 years ago by kjappelbaum
  0

• add heat capacity dataset

  #434 opened 2 years ago by kjappelbaum
  0

• implement a `get_dataset_config_names`

  #433 opened 2 years ago by kjappelbaum
  0

• note in docs that error handling paradigm is different from matminer

  #432 opened 2 years ago by kjappelbaum
  0

• add `COF` presets for featurizers that aggregate over atom types

  #430 opened 2 years ago by kjappelbaum
  0

• in featurizer cards link to API docs

  #429 opened 2 years ago by kjappelbaum
  0

• extend `CoRE` dataset

  #428 opened 2 years ago by kjappelbaum
  0

• consider using `MOF` in conftest

  #427 opened 2 years ago by kjappelbaum
  0

• add version pin on sklearn

  #426 opened 2 years ago by kjappelbaum
  0

• QMOF dataset has scaffold hash that is `None`

  #425 opened 2 years ago by kjappelbaum
  0

• seed changelog

  #424 opened 2 years ago by kjappelbaum
  0

• add GPT-3 models to leaderboard

  #423 opened 2 years ago by kjappelbaum
  0

• [BRAINSTORM] refactor to use `MOF` objects as inputs

  #421 opened 2 years ago by kjappelbaum
  1

• make lru cache sizes customizable

  #420 opened 2 years ago by kjappelbaum
  0

• add node dimensionality featurizer

  #419 opened 2 years ago by kjappelbaum
  0

• Tracking Issue refactor into site featurizers

  #418 opened 2 years ago by kjappelbaum
  0

• add moftransformer to leaderboard

  #417 opened 2 years ago by kjappelbaum
  2

• change default logging level to `info`

  #414 opened 2 years ago by kjappelbaum
  0

• `test_phimage` fails sometimes in recent tests

  #392 opened 2 years ago by kjappelbaum
  1

• make a full example that is runnable on colab

  #402 opened 2 years ago by kjappelbaum
  0

• interface thermal stability dataset

  #408 opened 2 years ago by kjappelbaum
  0

• implement guest-centered APRDF

  #406 opened 2 years ago by kjappelbaum
  0

• in APRDF the limits upon smoothing are not meaningful

  #407 opened 2 years ago by kjappelbaum
  1

• add building block featurizer documentation

  #404 opened 2 years ago by kjappelbaum
  0

• add some wrapper that detects floating molecule ("guests") and featurizes framework and guest

  #403 opened 2 years ago by kjappelbaum
  0

• add imbalanced regression baseline

  #401 opened 2 years ago by kjappelbaum
  0

• give options to block pockets for RASPA runs

  #400 opened 2 years ago by kjappelbaum
  0

• check if we need the numpy version pin

  #398 opened 2 years ago by kjappelbaum
  1

• implement dataset that only needs a dataframe (and not the structures)

  #395 opened 2 years ago by kjappelbaum
  0

• in `Bench` also return the filename and not only the index

  #397 opened 2 years ago by kjappelbaum
  0

• active `mypy` checks

  #394 opened 2 years ago by kjappelbaum
  0