Add CMG task: Conditional Material Generation (paper task)#52
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Add CMG task: Conditional Material Generation (paper task)#52doncamilom wants to merge 2 commits intomainfrom
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- demo/crystalrelax_tiny: 8 train / 2 test M2S binary compound fixtures
- fixture_manifest.csv and run_fixture_smoke.py updated (conditional on
heavy deps being available)
- relaxing.py: add _has_local_files() guard to skip download_data when
local files exist (consistent with ForwardReaction pattern)
- Remove orphaned cmg.yaml (CMG task moved to PR #52)
Cherry-picked from condmatgen-jeffrey. Given a set of chemical elements, the model proposes a novel crystalline compound with a space group number. Reward includes SMACT validity, element precision, and novelty bonus. Paper task reported in Table 4. Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
Co-Authored-By: Claude Opus 4.6 (1M context) <noreply@anthropic.com>
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doncamilom
added a commit
that referenced
this pull request
Apr 6, 2026
- demo/crystalrelax_tiny: 8 train / 2 test M2S binary compound fixtures
- fixture_manifest.csv and run_fixture_smoke.py updated (conditional on
heavy deps being available)
- relaxing.py: add _has_local_files() guard to skip download_data when
local files exist (consistent with ForwardReaction pattern)
- Remove orphaned cmg.yaml (CMG task moved to PR #52)
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Rebased onto main (post-#60). Clean diff, no regressions, CI should be green. Remaining items after merge:
— Andres |
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Summary
condmatgen-jeffreyChanges
src/open_r1/tasks/condmatgen/condmatgen.py— task implementation with lazy pymatgen/smact imports,expand_pathfor dataset loading, relative path forcomps_used_in_sft.jsonsrc/open_r1/tasks/condmatgen/comps_used_in_sft.json— compositions seen during SFT (for novelty bonus)src/open_r1/tasks/__init__.py— registercondmatgentask with try/except for optional depsrecipes/condmatgen.yaml— recipe with${MIST_DATA_DIR}/condmatgendataset pathdocs/source/tasks/condmatgen.rst— Sphinx autodoc pagedocs/source/modules.rst— add condmatgen to toctreeTest plan
python -c "from open_r1.tasks import CHEMTASKS; print(CHEMTASKS.get('condmatgen'))"succeeds (with pymatgen installed)🤖 Generated with Claude Code