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Triaging hypothetical crystals for stability
Classify 215,488 hypothetical crystals as stable or not against a fixed DFT convex hull, scored by F1.
+30 −0 scienceslack.json 新增 查看文件
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| 1 | +{ | |
| 2 | + "domain": "chemistry-materials", | |
| 3 | + "topics": [ | |
| 4 | + "materials-science", | |
| 5 | + "computational-chemistry" | |
| 6 | + ], | |
| 7 | + "type": "algorithm", | |
| 8 | + "benchmark": { | |
| 9 | + "task": "Crystal stability prediction on the WBM test set", | |
| 10 | + "metric": { | |
| 11 | + "name": "F1 (stable class, unique prototypes)", | |
| 12 | + "better": "higher" | |
| 13 | + }, | |
| 14 | + "baseline": { | |
| 15 | + "name": "Matbench Discovery leader (EquiformerV3+DeNS-OAM)", | |
| 16 | + "score": 0.931 | |
| 17 | + } | |
| 18 | + }, | |
| 19 | + "source": { | |
| 20 | + "key": "matbench-discovery", | |
| 21 | + "name": "Matbench Discovery", | |
| 22 | + "url": "https://matbench-discovery.materialsproject.org/benchmarks/discovery", | |
| 23 | + "id": "discovery", | |
| 24 | + "curator": "Janosh Riebesell et al.", | |
| 25 | + "poser": "Janosh Riebesell, Rhys E. A. Goodall, Philipp Benner and co-workers", | |
| 26 | + "status": "open leaderboard, accepting model submissions", | |
| 27 | + "as_of": "2026-10-20", | |
| 28 | + "catalog": "0521c19bbd38" | |
| 29 | + } | |
| 30 | +} | |