Rhys Goodall

[Feature Request] Directly access scaled uncertainties using re-calibration model.

10

Having trained a re-calibration model using this library it is not obvious how to actually extract the calibrated uncertainties for the data points. As well as being generally useful it...

Highlight selected points in plotly PDPlotter

6

Sometimes I want to plot a phase diagram and highlight points that are not on the convex hull. It would be nice to be able to give a list of...

`SpacegroupAnalyzer.get_symmetrized_structure()` weird results on structures with magnetic moments

2

If I query a structure with magnetic moments defined i.e. `mp-1228485` and run it through `SpacegroupAnalyzer` then call `get_symmetrized_structure()` it returns ``` SymmetrizedStructure Full Formula (Al12 Cr4 O24) Reduced Formula:...

[Feature Request] Better compatibility between PDPlotter and matplotlib subplots

5

**Is your feature request related to a problem? Please describe.** It would be nice to be able to pass `matplotlib` axes objects to `PDPlotter` when using the `matplotlib` backend such...

Can MEGNet be made end-to-end differentiable wrt atomic positions of atoms?

8

How hard would it be to change the construction of the local environment graph to be end-to-end differentiable? This would involve the neighbour list function inside pymatgen being refactored to...

what happens when BOWSR selects parameters corresponding to a structure with isolated atoms.

2

The pre-trained MEGNet cannot handle materials with atoms that are isolated with 5\AA, when using BOSWR the GP can select such structures as candidates what happens? I cannot find any...

[Suggestion] Add power-transforms to AutoMatminer for regression tasks?

1

Many ML models perform better when trying to fit approximately Gaussian distributions of values - as such using a power-transform as part of the AMM workflow might lead to a...

[RFC] Leaf Level Variance in Multi Output Decision Trees

4

### Describe the workflow you want to enable For single output RFR trained with the squared error criterion the impurity of the leaves can be used as a crude but...

Errors when running the test suite.

1

```python ________________________________________________________________________________________________ test_mamba_inner_fn[False-True-128-itype0-wtype0] ________________________________________________________________________________________________ is_variable_B = False, is_variable_C = True, seqlen = 128, itype = torch.float32, wtype = torch.float32 @pytest.mark.parametrize('wtype', [torch.float32, torch.complex64]) # @pytest.mark.parametrize('wtype', [torch.complex64]) # @pytest.mark.parametrize('itype', [torch.float32, torch.float16, torch.bfloat16])...

[Summary] Ability to pass in initial state

3

Several issues have requested the ability to input initial state but several of these have often been closed by those posting without the issue being resolved. This issue simply collates...