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Related Issues (20)
- make number of epochs adaptive on training set size? HOT 3
- how do we tie all threads together? HOT 3
- compare the embedding similarity with the ones of "conventional" fingerprints HOT 10
- use `tenacity` for retry logic
- let's use STOUT to get all the IUPAC names. HOT 6
- duplicates in photoswitch data HOT 3
- use test-time augmentation for uncertainty estimates HOT 12
- cache the query calls HOT 1
- multitask learning
- for fun, tune a model to learn chemical name -> paper title HOT 2
- consider adding case study for transfer properties
- help Andres debug the TDDFT deviations HOT 2
- in script for the mof learning curves the rename dict is probably not correctly used
- if we re-run full experiments, switch to quantile binning
- try inverse design with names
- use tartarus
- test melting point dataset
- reaction yields HOT 1
- Basic pip question HOT 1
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