anthony-wang/CrabNet

Predict materials properties using only the composition information!

Stars: 132
Forks: 42
Open beginner issues: 0
Indexed issues: 16

Dominant language: Python
License: MIT
Last GitHub push: Apr 23, 2023
Latest indexed: Sep 13, 2026
Contributing guide: No contributing guide
Code of conduct: No code of conduct
Beginner labels: help wanted
PR merge metrics: No merged PRs in 30d

Open All

16 open issues indexed

pip or conda install Open

enhancement help wanted

anthony-wang/CrabNet#11 · 6 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
CrabNet sometimes ignores/skips certain compounds. Why? How to keep track of compound IDs? Open

question

anthony-wang/CrabNet#13 · 4 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
fit() and predict() methods Open

anthony-wang/CrabNet#14 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
Does CrabNet use the validation data to improve the model? Open

anthony-wang/CrabNet#15 · 4 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
Seems like an "extend_features" option for CrabNet could be useful for several people Open

anthony-wang/CrabNet#17 · 14 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
CrabNet matbench results - possibly neglecting 25% of the training data it could have used Open

anthony-wang/CrabNet#19 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
the classification criterion doesn't factor in the uncertainty - does this mean ignore the uncertainty for classification? Open

anthony-wang/CrabNet#20 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
pinned pytorch and cudatoolkit dependencies possibly defunct for GPU usage Open

anthony-wang/CrabNet#21 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 13, 2026
attention-heads as samples from posterior distribution in a Bayesian sense Open

anthony-wang/CrabNet#22 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
CrabNet matbench data, possible mismatch between submission notebook and results Open

anthony-wang/CrabNet#23 · 2 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
Reproducing RooSt results, error using RooSt Colab example is higher than what's reported in CrabNet paper Open

anthony-wang/CrabNet#26 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
Parameter used for the results in the published work Open

anthony-wang/CrabNet#28 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
Add skipatom featurizer to the repository Open

anthony-wang/CrabNet#29 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026
Facing issue while importing model (from crabnet.model import Model) Open

anthony-wang/CrabNet#32 · 1 comment · 0 reactions · 0 assignees · Indexed Sep 13, 2026
AttributeError: 'SWA' object has no attribute '_optimizer_step_pre_hooks'. Did you mean: '_optimizer_step_code'? Open

anthony-wang/CrabNet#36 · 1 comment · 5 reactions · 0 assignees · Indexed Sep 13, 2026
Reason to use pe_scaler and ple_scaler Open

anthony-wang/CrabNet#37 · 0 comments · 0 reactions · 0 assignees · Indexed Sep 13, 2026

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