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26 Open 39 Closed
26 Open 39 Closed
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Issues list

Use something similar to Xie's decoder/denoiser architecture for the xtal2png representation (e.g. m3gnet)
#217 opened Jul 12, 2023 by sgbaird
Predict synthesis routes for DFT-validated xtal2png structures
#216 opened Jul 12, 2023 by sgbaird
add masking to intro tutorial
#214 opened Jul 1, 2023 by sgbaird
lower_tri mask type zeros out everything
#211 opened Jul 1, 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
use xtal2png with imagen-pytorch and matbench-genmetrics
#204 opened Aug 20, 2022 by sgbaird
6
Might be interesting to add GitHub action for repo-visualizer, and include the image in the contributing docs
#202 opened Aug 5, 2022 by sgbaird
Generalization to building blocks rather than only atoms enhancement New feature or request
#200 opened Jul 29, 2022 by sgbaird
1
Are the distance matrices periodic by default? question Further information is requested
#198 opened Jul 29, 2022 by sgbaird
1
interpretability of models trained on xtal2png manuscript-enhancements Interesting things to explore that can enhance the manuscript
#190 opened Jul 27, 2022 by kjappelbaum
3
Add hardcoded reference image test once API is stable (i.e. in conjunction with results manuscript, v1.0.0) enhancement New feature or request
#162 opened Jul 8, 2022 by sgbaird
Consider making mod_pettifor the default elemental scale
#142 opened Jun 29, 2022 by sgbaird
2
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
1
consider reconstructing fractional coordinates from distance matrix (via MDS or neural network) hyperparameter Hyperparameters to consider optimizing
#83 opened Jun 11, 2022 by sgbaird
6
Why so many generated structures with hydrogen and/or helium? bug Something isn't working
#80 opened Jun 11, 2022 by sgbaird
4
Generated, decoded structures all seem to be of P(1) symmetry bug Something isn't working
#79 opened Jun 11, 2022 by sgbaird
4
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
4
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
4
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
1
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
@cseeg
13
Matbench task model accuracy for xtal2png representation manuscript-enhancements Interesting things to explore that can enhance the manuscript
#50 opened Jun 1, 2022 by sgbaird
@faris-k
4
Should we set the lower bound of the xtal2png ranges as 0 or as the minimum across all MP compounds? hyperparameter Hyperparameters to consider optimizing
#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
@sgbaird
8
ProTip! Exclude everything labeled bug with -label:bug.