sparks-baird / matbench-genmetrics

Generative materials benchmarking metrics, inspired by guacamol and CDVAE.

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

sparks-baird/matbench-genmetrics Issues

[JOSS review] Initial comments
Updated 7 months ago2
Example in installation docs doesn't work
Updated 10 months ago1
Are the `Structure` sites pre-sorted when they're downloaded from Materials Project?
Updated a year ago2
Dataset a good fit for Foundry?
Updated a year ago3
Implement Weisfeiller-Lehman hashes as pre-screening speed up matching
Closed a year ago5
Recording/reporting of runtime and/or memory requirements
Updated a year ago3
implementing a leaderboard
Updated a year ago5
Noticed a small mistake in the documentation
Updated a year ago1
related papers: recommending materials prior to their discovery
Updated a year ago1
Add secret for repository
Closed a year ago
Run matbench-genmetrics with CDVAE
Updated 2 years ago
Combining metrics (i.e. structures that pass multiple criteria)
Updated 2 years ago
allow for tracking composition and structure metrics independently
Updated 2 years ago
conda-forge package
Closed 2 years ago3
integration of energy above hull predictor
Closed 2 years ago3
Maybe rename "Coverage" to "Rediscovery"
Updated 2 years ago6
Add composition to validity metric
Closed 2 years ago
cheaper matching
Updated 2 years ago23
bond-valence calculations as a check for generated crystals
Updated 2 years ago2
On the validity score (improving understanding and/or modifications)
Updated 2 years ago4
Consider use of fingerprint distance instead of `StructureMatcher` for comparison between generated and test
Closed 2 years ago7
Perhaps one benchmark fixed at 1000 generated structures and another fixed at 10000 generated structures
Closed 2 years ago1
Hardcoded tests for fingerprint-based metrics once settled down
Updated 2 years ago
[FEATURE REQUEST] Implement CDVAE metrics
Updated 2 years ago
Replace nested for loop with scipy's cdist or equivalent
Closed 2 years ago1
Avoid redundant calculations for within set pairwise distance matrix
Closed 2 years ago