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Issues: sparks-baird/xtal2png
What is our notion of best-fit for generation, prediction, an...
#12
opened May 21, 2022 by
sgbaird
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Use something similar to Xie's decoder/denoiser architecture for the xtal2png representation (e.g. m3gnet)
#217
opened Jul 12, 2023 by
sgbaird
local variable 'arr' referenced before assignment due to list of lists
bug
Something isn't working
#206
opened Oct 8, 2022 by
sgbaird
Generalization to building blocks rather than only atoms
enhancement
New feature or request
#200
opened Jul 29, 2022 by
sgbaird
Are the distance matrices periodic by default?
question
Further information is requested
#198
opened Jul 29, 2022 by
sgbaird
interpretability of models trained on xtal2png
manuscript-enhancements
Interesting things to explore that can enhance the manuscript
#190
opened Jul 27, 2022 by
kjappelbaum
Add hardcoded reference image test once API is stable (i.e. in conjunction with results manuscript, New feature or request
v1.0.0
)
enhancement
#162
opened Jul 8, 2022 by
sgbaird
Coordinate convolutions (e.g. CoordConv) for use in downstream convolutional models
manuscript-enhancements
Interesting things to explore that can enhance the manuscript
#119
opened Jun 20, 2022 by
sgbaird
consider reconstructing fractional coordinates from distance matrix (via MDS or neural network)
hyperparameter
Hyperparameters to consider optimizing
#83
opened Jun 11, 2022 by
sgbaird
Why so many generated structures with hydrogen and/or helium?
bug
Something isn't working
#80
opened Jun 11, 2022 by
sgbaird
Generated, decoded structures all seem to be of P(1) symmetry
bug
Something isn't working
#79
opened Jun 11, 2022 by
sgbaird
consider composition matrix in place of top-left zeros
hyperparameter
Hyperparameters to consider optimizing
#76
opened Jun 10, 2022 by
sgbaird
Permutation invariance - site ordering and data augmentation
hyperparameter
Hyperparameters to consider optimizing
#75
opened Jun 10, 2022 by
sgbaird
Write function for adding sensible perturbations to the array representation
hyperparameter
Hyperparameters to consider optimizing
#64
opened Jun 4, 2022 by
sgbaird
Can we run generated structures through CheckCIF in a programmatic way?
notion-of-best
Notions of best fit, i.e. how to characterize quality of generated structures.
#63
opened Jun 3, 2022 by
sgbaird
Explore running VASP DFT relaxation simulations of generated structures, e.g. through mat3ra
notion-of-best
Notions of best fit, i.e. how to characterize quality of generated structures.
#55
opened Jun 1, 2022 by
sgbaird
Matbench task model accuracy for tabular data: e.g. lattice parameters, space group, and unit cell volume
manuscript-enhancements
Interesting things to explore that can enhance the manuscript
#51
opened Jun 1, 2022 by
sgbaird
Matbench task model accuracy for Interesting things to explore that can enhance the manuscript
xtal2png
representation
manuscript-enhancements
#50
opened Jun 1, 2022 by
sgbaird
Should we set the lower bound of the Hyperparameters to consider optimizing
xtal2png
ranges as 0 or as the minimum across all MP compounds?
hyperparameter
#42
opened May 31, 2022 by
sgbaird
What is our notion of best-fit for generation, prediction, and relaxation?
notion-of-best
Notions of best fit, i.e. how to characterize quality of generated structures.
#12
opened May 21, 2022 by
sgbaird
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