sparks-baird matbench-genmetrics issues

sparks-baird / matbench-genmetrics

Generative materials benchmarking metrics, inspired by guacamol and CDVAE.

https://matbench-genmetrics.readthedocs.io/

MIT License

34 stars 2 forks source link

issues

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add fixed benchmarks (10, 100, 1000, 10000) and update README

#30 sgbaird closed 2 years ago
2
[FEATURE REQUEST] Implement CDVAE metrics

#29 sgbaird opened 2 years ago
0
fix: normalize similarity by num_gen instead of num_test, improve tests

#28 sgbaird closed 2 years ago
2
remove dangling CDVAE files

#27 sgbaird closed 2 years ago
1
store GenMetrics for each fold

#26 sgbaird closed 2 years ago
3
remove redundant calculations for single set pairwise distances

#25 sgbaird closed 2 years ago
2
Create matbench_genmetrics_basic.py

#24 sgbaird closed 2 years ago
1
Replace nested for loop with scipy's cdist or equivalent

#23 sgbaird closed 2 years ago
1
Avoid redundant calculations for within set pairwise distance matrix

#22 sgbaird closed 2 years ago
0
Implement Weisfeiller-Lehman hashes as pre-screening speed up matching

#21 sgbaird closed 1 year ago
5
Recording/reporting of runtime and/or memory requirements

#20 sgbaird opened 2 years ago
3
Perhaps one benchmark fixed at 1000 generated structures and another fixed at 10000 generated structures

#19 sgbaird closed 2 years ago
1
divide by 2 was incorrect, fixed normalization by num possible

#18 sgbaird closed 2 years ago
2
remove smact, hydra-core, torch, and torch-geometric

#17 sgbaird closed 2 years ago
0
recorded_metrics as a dict instead of list

#16 sgbaird closed 2 years ago
2
Cleanup notebook

#15 sgbaird closed 2 years ago
0
duplicity property error checking

#14 sgbaird closed 2 years ago
0
Non verbose test

#13 sgbaird closed 2 years ago
0
custom tqdm aware of Colab and verbose kwarg, rename record fn

#12 sgbaird closed 2 years ago
2
add badges

#11 sgbaird closed 2 years ago
1
Create run_grayskull.py

#10 sgbaird closed 2 years ago
1
cheaper matching

#9 kjappelbaum opened 2 years ago
23
Top-level class for interacting with metrics and test functions

#8 sgbaird closed 2 years ago
2
Dataset a good fit for Foundry?

#75 sgbaird opened 2 years ago
3
GenMatcher, GenMetrics, and MPTSMetrics classes with `parameterize`-d tests

#7 sgbaird closed 2 years ago
2
cdvae metrics (no property prediction)

#6 sgbaird closed 2 years ago
0
Create test_matbench_genmetrics.py

#5 sgbaird closed 2 years ago
0
fill in template

#4 sgbaird closed 2 years ago
0
Fill in the template portions

#1 sgbaird closed 2 years ago
0
Are the `Structure` sites pre-sorted when they're downloaded from Materials Project?

#77 sgbaird opened 2 years ago
2