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Diffstat (limited to 'rrog/benchmarks.py')
| -rw-r--r-- | rrog/benchmarks.py | 44 |
1 files changed, 44 insertions, 0 deletions
diff --git a/rrog/benchmarks.py b/rrog/benchmarks.py new file mode 100644 index 0000000..dcd356b --- /dev/null +++ b/rrog/benchmarks.py @@ -0,0 +1,44 @@ +from rrog.registry import BenchmarkSpec, by_name + + +BENCHMARKS = [ + BenchmarkSpec("zinc-cycle56", "A", "molecule-2d", "graph-regression", "raw-mae", 1, + "implemented", "ZINC subset with #5/#6 cycle-count targets."), + BenchmarkSpec("zinc", "A", "molecule-2d", "graph-regression", "mae", 2), + BenchmarkSpec("ogbg-molhiv", "A", "molecule-2d", "graph-classification", "rocauc", 3, + "implemented", "OGB graph property prediction."), + BenchmarkSpec("ogbg-molpcba", "A", "molecule-2d", "graph-multilabel", "ap", 4, + "implemented", "OGB graph property prediction."), + BenchmarkSpec("ogbg-molbbbp", "A", "molecule-2d", "graph-classification", "rocauc", 5, + "implemented", "OGB graph property prediction."), + BenchmarkSpec("ogbg-molbace", "A", "molecule-2d", "graph-classification", "rocauc", 6, + "implemented", "OGB graph property prediction."), + BenchmarkSpec("ogbg-moltox21", "A", "molecule-2d", "graph-multilabel", "rocauc", 7, + "implemented", "OGB graph property prediction."), + BenchmarkSpec("ogbg-molclintox", "A", "molecule-2d", "graph-multilabel", "rocauc", 8, + "implemented", "OGB graph property prediction."), + BenchmarkSpec("ogbg-molsider", "A", "molecule-2d", "graph-multilabel", "rocauc", 9, + "implemented", "OGB graph property prediction."), + BenchmarkSpec("ogbg-molesol", "A", "molecule-2d", "graph-regression", "rmse", 10, + "implemented", "OGB ESOL graph property prediction."), + BenchmarkSpec("ogbg-molfreesolv", "A", "molecule-2d", "graph-regression", "rmse", 11, + "implemented", "OGB FreeSolv graph property prediction."), + BenchmarkSpec("ogbg-mollipo", "A", "molecule-2d", "graph-regression", "rmse", 12, + "implemented", "OGB Lipophilicity graph property prediction."), + BenchmarkSpec("pcqm4mv2", "A", "molecule-2d", "graph-regression", "mae", 13), + BenchmarkSpec("qm9", "A", "molecule-3d", "graph-regression", "mae", 14), + BenchmarkSpec("peptides-func", "B", "long-range", "graph-multilabel", "ap", 15), + BenchmarkSpec("peptides-struct", "B", "long-range", "graph-regression", "mae", 16), + BenchmarkSpec("pcqm-contact", "B", "long-range", "link-prediction", "mrr", 17), + BenchmarkSpec("pascalvoc-sp", "B", "superpixel", "node-classification", "f1", 18), + BenchmarkSpec("coco-sp", "B", "superpixel", "node-classification", "f1", 19), + BenchmarkSpec("ogbn-arxiv", "B", "citation", "node-classification", "accuracy", 20), + BenchmarkSpec("ogbn-products", "B", "commerce", "node-classification", "accuracy", 21), + BenchmarkSpec("rmd17", "C", "molecule-3d", "energy-force", "mae", 22), + BenchmarkSpec("oc20-s2ef", "C", "catalyst-3d", "energy-force", "mae", 23), + BenchmarkSpec("oc22", "C", "catalyst-3d", "energy-force", "mae", 24), + BenchmarkSpec("matbench-discovery", "C", "materials", "stability", "discovery-metrics", 25), + BenchmarkSpec("tgb-subset", "C", "temporal", "temporal-link-node", "dataset-specific", 26), +] + +BENCHMARK_BY_NAME = by_name(BENCHMARKS) |