feat(rewards): add differentiable structure-factor reward - #324

Merged

DorisMai merged 12 commits into

mainfrom

Aug 1, 2026

Commits on Jul 30, 2026

feat(rewards): add reciprocal-space structure-factor reward function

Doris Mai
authored and
Doris Mai
committed
1a3dfc0
docs(rewards): complete NumPy-style param docs for StructureFactorRewardFunction

Doris Mai
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Doris Mai
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7461dac
fix(rewards): reject reserved keys in StructureFactorRewardFunction sfcalculator_kwargs

Doris Mai
authored and
Doris Mai
committed
36f535d
feat(rewards): validate retained reflection count in structure-factor reward

Doris Mai
authored and
Doris Mai
committed
54bb6f9
refactor(rewards): change SF reward device handling and mtz fixtures

Doris Mai
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Doris Mai
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4a21600
refactor(rewards): take SF crystal metadata solely from the MTZ

Doris Mai
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Doris Mai
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7e7016b
test(rewards): consolidate structure-factor reward fixtures

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Doris Mai
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001903d
docs(rewards): name the SF batch dimension batch_size, not E

DorisMai
and
claude
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776a181
Merge branch 'main' into dm/sf-reward
DorisMai
authored
3613e7d

Commits on Jul 31, 2026

Commits on Aug 1, 2026

test(rewards): cover the SF atom-count guard and magnitude-only divergence
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committed
a1896b4