Comments (5)
there is appeal to always having them attached in terms of dispatching the encoding on just the abstract FD type rather than having to define it for each subtype
from chemistryfeaturization.jl.
pull all possible values (categorical) or range (continuous) of encodable values
Without actually creating an ElementFeatureDescriptor
object?
from chemistryfeaturization.jl.
no, as a function with the EFD as an input (one thing I eventually want to play with is direct numerical encoding (as opposed to one-hot bins) and for that we'll need to be able to do things like normalize values for model input)
from chemistryfeaturization.jl.
If having different encoding schemes for an ElementFeatureDescriptor
object is an idea, should we also consider bringing back encode_f
and decode_f
fields?
from chemistryfeaturization.jl.
Yeah, I guess we might need to do that, since otherwise a lot of the fields (nbins
, logspaced
, etc.) would become irrelevant...so maybe the encoding functions would just get automatically built via arguments to the constructor that specify the encoding?
from chemistryfeaturization.jl.
Related Issues (20)
- #92 might not be a sustainable fix HOT 1
- move `output_file_path` to positional arguments in `AtomGraph` constructor from file
- PyCall may be a CI hurdle HOT 4
- `visualize(::AtomGraph)` should write to file HOT 1
- `AtomGraph`s can't be built from files if a relative path is provided
- Using strings to create Featurizations via GraphNodeFeaturization doesn't work with things other than ElementFeatureDescriptors HOT 1
- Change from DiffEqBase to SciMLBase HOT 1
- make `featurization` in `FeaturizedAtoms` a `const` once Julia 1.8 is released
- Coulomb Matrix featurization
- Use Intervals.jl in onehot-decode
- finish updating WeaveModel-related stuff for restructure HOT 5
- make `SpeciesFeature` implementations, tests HOT 9
- fix macOS CI HOT 2
- make `DummyFeaturization` HOT 1
- make a `validate_features` function
- make `validate_features` function HOT 1
- custom broadcast for featurize
- improve/expand tests for FeaturizedAtoms, encoding HOT 2
- pretty printing for `FeaturizedAtoms`
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from chemistryfeaturization.jl.