sparks-baird/matbench-genmetrics issues and pull requests

#83 - Include additional generative models

Issue - State: open - Opened by sp8rks about 2 months ago

#82 - Possible error in how duplicity_rate is calculated

Issue - State: open - Opened by sgbaird 4 months ago

#81 - Example in installation docs doesn't work

Issue - State: closed - Opened by jamesrhester 10 months ago - 3 comments

#80 - [JOSS review] Initial comments

Issue - State: closed - Opened by ml-evs 12 months ago - 2 comments

#79 - Fix documentation error in Overview section

Pull Request - State: closed - Opened by hasan-sayeed about 1 year ago

#78 - Noticed a small mistake in the documentation

Issue - State: open - Opened by hasan-sayeed about 1 year ago - 1 comment

#77 - Are the `Structure` sites pre-sorted when they're downloaded from Materials Project?

Issue - State: open - Opened by sgbaird about 2 years ago - 2 comments

#76 - related papers: recommending materials prior to their discovery

Issue - State: open - Opened by sgbaird almost 2 years ago - 1 comment

#75 - Dataset a good fit for Foundry?

Issue - State: open - Opened by sgbaird about 2 years ago - 3 comments

#74 - add detailed metrics

Pull Request - State: closed - Opened by sgbaird about 1 year ago

#73 - joss manuscript, doc updates

Pull Request - State: closed - Opened by sgbaird about 1 year ago

#72 - Add secret for repository

Issue - State: closed - Opened by sgbaird about 1 year ago

#71 - Update ci.yml to have lower python version at 3.8

Pull Request - State: closed - Opened by sgbaird about 1 year ago

#70 - add core namespace (containing matbench_genmetrics) and mp_time_split namespace

Pull Request - State: closed - Opened by sgbaird about 1 year ago

#69 - save and load, equations, and plotting

Pull Request - State: closed - Opened by sgbaird about 1 year ago

#68 - Run matbench-genmetrics with CDVAE

Issue - State: open - Opened by sgbaird over 1 year ago

#67 - Combining metrics (i.e. structures that pass multiple criteria)

Issue - State: open - Opened by sgbaird over 1 year ago

#66 - Workaround for non-unique mappings in mod_petti representation

Pull Request - State: closed - Opened by sgbaird over 1 year ago

#65 - not affiliated directly with Matbench

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#64 - allow for tracking composition and structure metrics independently

Issue - State: open - Opened by sgbaird almost 2 years ago

#63 - implementing a leaderboard

Issue - State: open - Opened by sgbaird almost 2 years ago - 5 comments

#62 - add colab badge

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#61 - update basic Colab example

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 1 comment

#60 - several places with leftover xtal2png's

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#59 - Convert StructureMatcher inline code to HTML for partial link

Pull Request - State: closed - Opened by janosh almost 2 years ago - 2 comments

#58 - Update environment.yml

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#57 - combined compositional and structural validity with precomputed train/test values

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#56 - Add composition to validity metric

Issue - State: closed - Opened by sgbaird almost 2 years ago

#55 - integration of energy above hull predictor

Issue - State: closed - Opened by sgbaird almost 2 years ago - 3 comments

#54 - bond-valence calculations as a check for generated crystals

Issue - State: open - Opened by sgbaird almost 2 years ago - 2 comments

#53 - touch-up verbosity

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#52 - pull the data loading out of the featurizer to fix bug

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#51 - test the partial failure code

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#50 - Hardcoded tests for fingerprint-based metrics once settled down

Issue - State: open - Opened by sgbaird almost 2 years ago

#49 - conda-forge package

Issue - State: closed - Opened by sgbaird almost 2 years ago - 3 comments

#48 - add link to issue 44 clarifying validity score

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#47 - implement fingerprint functionality

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 1 comment

#46 - verbosity, nix oxidation state decoration for speed, logging

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#45 - add verbosity back in and remove calculation of oxidation states

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#44 - On the validity score (improving understanding and/or modifications)

Issue - State: open - Opened by sgbaird almost 2 years ago - 4 comments

#43 - change to direct download link

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#42 - change to absolute gh link instead of relative

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#41 - matching helper functions (StructureMatcher and CDVAE versions)

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#40 - remove >>> without RHS

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#39 - Consider use of fingerprint distance instead of `StructureMatcher` for comparison between generated and test

Issue - State: closed - Opened by sgbaird almost 2 years ago - 7 comments

#38 - Maybe rename "Coverage" to "Rediscovery"

Issue - State: open - Opened by sgbaird almost 2 years ago - 6 comments

#37 - Merge pull request #36 from sparks-baird/docs

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#36 - doc improvements

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#35 - output is for MPTSMetrics10, mention debug intention

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#34 - badges, buttons, and index page description

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#33 - replace USER with sparks-baird for coveralls

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#32 - sphinx_rtd_theme and various extensions

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

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

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 2 comments

#29 - [FEATURE REQUEST] Implement CDVAE metrics

Issue - State: open - Opened by sgbaird almost 2 years ago
Labels: enhancement

#28 - fix: normalize similarity by num_gen instead of num_test, improve tests

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 2 comments

#27 - remove dangling CDVAE files

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 1 comment

#26 - store GenMetrics for each fold

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 3 comments

#25 - remove redundant calculations for single set pairwise distances

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 2 comments

#24 - Create matbench_genmetrics_basic.py

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 1 comment

#23 - Replace nested for loop with scipy's cdist or equivalent

Issue - State: closed - Opened by sgbaird almost 2 years ago - 1 comment

#22 - Avoid redundant calculations for within set pairwise distance matrix

Issue - State: closed - Opened by sgbaird almost 2 years ago

#21 - Implement Weisfeiller-Lehman hashes as pre-screening speed up matching

Issue - State: closed - Opened by sgbaird almost 2 years ago - 5 comments
Labels: enhancement

#20 - Recording/reporting of runtime and/or memory requirements

Issue - State: open - Opened by sgbaird almost 2 years ago - 3 comments

#19 - Perhaps one benchmark fixed at 1000 generated structures and another fixed at 10000 generated structures

Issue - State: closed - Opened by sgbaird almost 2 years ago - 1 comment

#18 - divide by 2 was incorrect, fixed normalization by num possible

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 2 comments

#17 - remove smact, hydra-core, torch, and torch-geometric

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#16 - recorded_metrics as a dict instead of list

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 2 comments

#15 - Cleanup notebook

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#14 - duplicity property error checking

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#13 - Non verbose test

Pull Request - State: closed - Opened by sgbaird almost 2 years ago

#12 - custom tqdm aware of Colab and verbose kwarg, rename record fn

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 2 comments

#11 - add badges

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 1 comment

#10 - Create run_grayskull.py

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 1 comment

#9 - cheaper matching

Issue - State: open - Opened by kjappelbaum almost 2 years ago - 23 comments

#8 - Top-level class for interacting with metrics and test functions

Pull Request - State: closed - Opened by sgbaird almost 2 years ago - 2 comments

#7 - GenMatcher, GenMetrics, and MPTSMetrics classes with `parameterize`-d tests

Pull Request - State: closed - Opened by sgbaird about 2 years ago - 2 comments

#6 - cdvae metrics (no property prediction)

Pull Request - State: closed - Opened by sgbaird about 2 years ago

#5 - Create test_matbench_genmetrics.py

Pull Request - State: closed - Opened by sgbaird about 2 years ago

#4 - fill in template

Pull Request - State: closed - Opened by sgbaird about 2 years ago

#1 - Fill in the template portions

Pull Request - State: closed - Opened by sgbaird about 2 years ago

GitHub / sparks-baird/matbench-genmetrics issues and pull requests