Datasets:

nikkikaelar
/

mol-instructions-overlap

config large_stringclasses 3 values	task large_stringclasses 17 values	test_index int64 450 362k	row_sha256 large_stringlengths 64 64	exact_row bool 2 classes	exact_input bool 2 classes	mol_input bool 2 classes	mol_output bool 2 classes	near_input bool 2 classes	near_score float64 0.9 1 ⌀	input_seen bool 2 classes	any_overlap bool 2 classes
molecule	description_guided_molecule_design	297,319	2029c3b12e4e5ee9693f647832971e9a330c223647497ee2268e01bc16e04077	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,320	81b6b325178320f406febe24b78b6726520c5a0af4fcb0bb79ea6f55c2f5e714	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,321	795f448eb8a7bfd344d3ef04aef9ee9e6a6d968a93e964d58d196d7e7563fee6	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,322	74c3534a8f3f2cac4548a8b408b1e61121015b834463fd46b959b0cc53bdd021	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,323	6c176f61ed48a61b64eabbd5bc51c8392c60b45c78e824e173522aa3d9bd6ab9	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,324	17b6862a752c7b7e5cc454e4fd9864fd33465d89537a22be1d3fac80fc891902	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,325	b063bcd69b1e3837c78a4fb705b04fdcadfe0cb70799092fdfd05c77994231d5	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,326	f755caa43213dda7f71fd33c4b41b931382438270b31550865d5c2aa0c41192d	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,327	d647a3b73a27fbc1956b83bbece29f582e414e88ef7bad6102fd2cfd7df0d079	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,328	b7e9ac60f49538595147158a8322d0bfd0cf8b7c6cc414597ab409833e88d588	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,329	44874a3e7518db976c4e75625ffb9a0310a4a31f8b05bab8ad2aabe257330e39	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,330	a0a54365764f6af95206f7f14a26dd3682b4fcbd654d204c5aea9a2870b7fabf	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,331	6dafc723b8d873cefa1bb4379204266c7e91d249bef7446ac9b9817a19163a6f	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,332	6144c47e3c989fac1c2eda8658199872cbdbfd8919323a14adfd8eb5af83ef7c	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,333	e4bb64cbde15804d117207e83b97d6b17f936e8b3207aa15048a315c1dc76660	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,334	b42458bc7b2af6eeaf0c1d8934ab3ffb4c35e3143652ae4ab9ca2e074dff72f2	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,335	1e0c7ccbba8552b31358eca20bc35e64b3a1c7cb09b569a10edbdd8da351319a	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,336	a3df427b2971a66e5e01a34e1250e24db6181459c238f9633888999aade3b172	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,337	072a2e3e6a366cd33c7bab23ce40c52945369e39572511b0d0cb4eb57d2317ef	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,338	4b63e5c8a63de0d2f4e6696a7d273708941ce8d1df228ee20180b5b69bd85261	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,339	beab927140636a32d5b2892f97855ba3c663cf93428c9e1c264d284340525000	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,340	00f57c1530179e4440d8d1e80e1a088a79ce4fef1985f255416cb1c92d77acbe	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,341	70597595726bd7ffd8938e284c1652f9c2782f09e7e3b86c3090b7aae96dbc2d	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,342	156b6033fd963d1dc0b8362a2ed349e55ebcaeee5311fedca299e8a527c83e16	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,343	289157ad0befae7d7f7f89b5fa6e87e9d90fc6e1609b01f0735c370caed3e36a	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,344	309045da95a91e34f91a8ef1f48412fb51b0fed0326101b879e4325e79cad856	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,345	0bc403ea0390b8fe4ead199a076c45561d7cf06a23c80fc2259f751b0e78d027	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,346	f1f8c179d889b8e8d2b2a17d4aca855d2fe77c58cbb6c387537495ff605f7349	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,347	ef71978f8d94736ab0d29e638945e3b776159a2a50c8b7b3e4ee30b3a1051b1f	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,348	53e7d0e71d053441a0e4d2c3dd9d333fdc6354cfc40c36973c697abba6147b59	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,349	3e3a4065dc45bd40f822764c244260ae5cf9a8457287d7a6d492aad3061a30fa	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,350	58f6672ce7a2554a5942c1d1725a657c5bc174f780371b95c742092ca70392bf	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,351	77ac6653fbdea1e66cb938acfefd71affe883d8c5874d69f6a52795dba73a39f	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,352	cbb0df6a8fed436d2eacfdc8c271fb938ff71d418c3e1afc776b1f22c31f5c9a	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,353	db0440fc74763a8b9f0cc5d8d8e1568820eb29ba943485d32ad9a863d680648a	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,354	5541ea775c21890614b164a8e0d52821930e06e212d2a1cd04e943e93c7da9c8	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,355	cb0399bce28851f67a883674e1fd711a7482a3669b5ffed2292275353ceb7437	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,356	56185e2d5dd1a68f966f138be531b035cf8297f11bbc143dda425b5443b26596	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,357	ef2184903e2907ccc0815ad7b624e7b9bd654fd06c0866de45bce18fb894abb2	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,358	bb501f0aa0188d9fab270666ec7d2d6ab5e397831d7fca9d37696c1f31da871d	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,359	c88eee2b4b47b190a2280b9931b130ae0a9e2eebeb2a73ac299ecaad02ef4db7	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,360	001afb7485f0ed02312910fd792200ea7d344b2f9af8b7c5cd247ce20adcc9b5	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,361	14297ca9e8ea6cd5085c789b2952d8d8f22f6e4adae6df4c61feb24bb44238a9	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,362	f90d540cc2ab8c9a311c1f2116ba78cd3e0496b699560ea1d5ea737537d7158c	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,363	ccbcd8e871e31f59d6b3fccda2abb9d35a8b5e560a69615d91aca02647b8d68f	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,364	5b2abd91eb8b2bdeb353861d1f25493f2d11963aa8a7eab16fa27f9e24b0297c	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,365	d0fc00b7235ec9da70a691f2ebd266b000f3732d97f22ad9070e3036319f7a0a	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,366	6faf156c7605728f80eef282f8a19d26d872303de15ad623377932d48e241351	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,367	583cc0a3d018d67d5bc9d5de2e4af5ea3fc86baf46f157896f2840ff99c9f679	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,368	26fed149c18dcbfbd777597e6758da041bb53e7a694c886ae8f6fd5bce7f5478	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,369	8d16204596e3bc8b64f674c17ce309afca46d668cf53f3e5d16557ade417e3fc	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,370	e5419a8a2c6b2b18b08f22e1fc93eed978d8771b65ee72348c86740e0aa1c142	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,371	50c1116ee25c5feb66f2a530c03d303b8ed5d7a6bd246d592f4a93e561bc53d5	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,372	4c3639e14ad03300c512c7bf59a180cf7bcd88dd20c359b08b010fca53c6d3f6	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,373	2192aa253a715907b7b953ff789b98c96cd6fbdd2ab99ca39d2874a5990ad1f0	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,374	6fac2fd8bd74b17b8199b6af2afa13d7a528bde2a54f00c3b329d9e0f2ccf0de	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,375	920081eb20eeb62f47a519e697ea48bd9141c60c2ca7f20553fd9623aa515a9b	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,376	cfd4734469d905c5a81bbca35e9cf7982d0c3c4720369c5d73a4e2b0b6e4172b	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,377	e21eb0f93ba84ec4b51621b87d08053288d7effe79c24da05f26b425d0233c38	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,378	d1a6ccaa9980ddb819e6b17c254839823b4ce21dd25f2bb8de06b7d40d024612	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,379	e258bee826ed20708c2e31457408dcfc7efa1ee7be8a6b29bcd1eb8b82db4bff	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,380	cd7ea97da4ce670691c9f9ab98538c4b8ef6826ba274ed4da4e022e6a23c2fca	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,381	e277f16e38c64bff8373b1034ba0145a316694e1f12fbc525e5d25d6408ab68d	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,382	6ea011fd6e7dd0bc959490cbd0d4b5c6a34aa460f8bea9d03476f3a8a1cde37d	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,383	ab604c4b074f1c03c54352d588fde58551a3455ac8ba90825bbc56cc0bf7347e	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,384	a9991f315fb6548952e62bfc1550f5c0403180e346c4c0f9e7d3ff247e5cd845	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,385	af8f895c083b58e4937ba7e8be84ef4f69abd71d04b08ea9b5c758601e642ae4	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,386	d94edd89a2d017a58df7b0deb4365dd0a0da62933bde7bd40bbebac24d4c4cd1	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,387	69a42d04907fd0bef22a9c6dcc6c8cc77b56286ccf2f1110d0cfc2cc511b9c1f	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,388	4ccb235ee7898eb5dfc62e279a340e4df69e7cb623c08a7ad2e248e217992b92	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,389	9eb35b26163ca92ddf5a34c376f4084775388ead8d88dcd1ead6e43e42cfc537	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,390	f4a65fa726d4988949c9a236e4a38959df7185c49fb05ce5b48a7ca8813e8d21	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,391	6226d2c409f3a3dda72bd33ab09c9b57ad39a6c07699483fc7635de252f80e13	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,392	2555d2fd2872ff897311ec7a77ed775115d4e872b25ab6e4ae56d14f190fcf7a	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,393	d5410d7ee0d5cad96befff63dc8412072161ad75752b57e440f673f5d7a3949b	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,394	b54adec52bee68ea681e62557177bfe12bf93bbe0d7eacedc6b875c7ecc56ecc	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,395	81e72193dac691167c7fa524847043d4aaa26fe3b473ec5ab8ce1f21fdbd5763	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,396	0a0cc4776d6105187477995f8c82ca19355aa9817b9fcbd041c2254d26a3e92b	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,397	eb228c8c7be41044fdb25223e695a0769a9753320c8c44123411fda051ddf248	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,398	5a21cb43d25e534375c97a15b8dfb9824e802fe64ddfa69f0318f37dd03a1d3c	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,399	8a5bde7a147193b9f64f4ff41b31d573f9319442e811aded537e5391ef137b8e	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,400	4e9b96dafb45c825c681b716badc70a445fb6be344f49171a7405ce84f70d101	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,401	b07ffb1c0f77da54792981f1e3a11942ac060b29f0d09d2801d273fed1ac943a	false	false	false	true	true	0.9674	true	true
molecule	description_guided_molecule_design	297,402	e991fe47559194aec977145f429ba742c6e252e508d739e21d6e75359f22640a	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,403	2d8b56b269721e4ac9f6dd25602de7137563268b2737cb0366bb9ff8b61a3023	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,404	1c0d6e92882d13f6e79b1da73277882aedc12face1028f88b0b24a8c6a8543ca	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,405	392d11544c2ac6acd4284fc2074e48e4f9cec0dd80988beb7a616a06e8e0e755	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,406	cc72a1cbbcd22641e274fe67e6e658ffb29d2d001599ee8c44f3b709c56191a1	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,407	6c3296e85d39d399c57b06197dc4f8faabe8ab3540a8836ec2c27078b640881a	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,408	230f9308bf1f87613c25e61aa5acb19a420a7bf9b924684f9cc095bd41428a8f	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,409	4d327e9a8b726df51cec59040d46bd1cfe859b6ee95f2cc55dbe162eda828d6f	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,410	9ec457584e74d2f333bf1f1647668ca66ef2b5a43bee1123c7efb296df905ba4	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,411	85000dd1a8dabc3ce54c5576e13d2ab514e637aebfdc631a72c7791826164523	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,412	5f42e5ca5ba2d31657941c6ff901bf28545890d54140ccd50493d5967eb6c185	false	true	false	false	false	null	true	true
molecule	description_guided_molecule_design	297,413	2358413e0611963eec0aaa7f6f7b9768a8cfe9556dd74142d501a6f957a1ef56	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,414	fba5c966c93b26cfacf313a7248c0d46d40b8ec18482ab440427789c28665943	false	false	false	false	false	null	false	false
molecule	description_guided_molecule_design	297,415	5daaa82c7af1835edc5bbda1a3748c1af16e6292758eeb268108fa7271dad3c4	false	false	false	true	false	null	false	true
molecule	description_guided_molecule_design	297,416	693cea5a60c61cfb2b24d3f3309daefe24a6242df08933dc3f2db8130ffb6491	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,417	58f9b9884126aa32785823c52467e2598f6a63d1026a3dc9398d1dda2e0718ce	false	true	false	true	false	null	true	true
molecule	description_guided_molecule_design	297,418	1f084d47f8e78e114a57773c1c06c18778a2e2605ac2255cc913e0dfcd54bd8b	false	true	false	false	false	null	true	true

End of preview. Expand in Data Studio

MOL-INSTRUCTIONS // LEAKAGE AUDIT

ANTIMEME SYSTEMWORKS // RESEARCH DIVISION // DOC: AM-DA-2026 // V1.0

884 of 1,000 retrosynthesis test reactions (88.4%) appear verbatim in reagent-prediction train, and leaked rows score 20.2 points higher after fine-tuning.

Interactive version: b4ph/mol-instructions-overlap Space

01 // RESULT

Source revision 66da41958866dfce072595017aaf460bb290c19b. Exact overlap of canonical reaction keys, SELFIES decoded before canonicalization.

PAIR	OVERLAP	SHARE OF TEST	PRESTO
Reagent train → retrosynthesis test	884 / 1,000	88.4%	884
Retrosynthesis train → reagent test	908 / 1,000	90.8%	not reported
Forward train → retrosynthesis test	357 / 1,000	35.7%	not reported
Retrosynthesis train → retrosynthesis test	72 / 1,000	7.2%	72
Forward train → forward test	62 / 1,000	6.2%
Reagent train → reagent test	61 / 1,000	6.1%
Description-generation, molecule level	162 / 1,000	16.2%

Whole-corpus index: 1,863,630 train rows, 24,324 test rows, 3,851 test rows with an exactly seen input, 180 with a near-duplicate input at 0.9, 5,051 with any overlap.

02 // FINDING

88.4% OF RETROSYNTHESIS TEST REACTIONS ARE IN REAGENT-PREDICTION TRAIN. LEAKED ROWS SCORE 38.9 / 41.7% EXACT MATCH; CLEAN ROWS 20.4 / 19.8%. POOLED GAP +20.2 POINTS, 95% CI +8.8 TO +31.4. PRESTO'S 72 AND 884 REPRODUCE.

FINDING // VERIFIED // REVISION-PINNED

The whole-set score overstates the clean score by 0.8 to 1.1 points in the two seeds.

03 // DATASET CAVEAT

Molecule text is SELFIES, not SMILES. RDKit rejects the raw strings on 100% of reaction rows, so pipelines that treat the fields as SMILES fail before matching. Phase 1 decodes with selfies and canonicalizes with RDKit.

04 // METHOD

LoRA fine-tune of Qwen/Qwen2.5-1.5B-Instruct, r=16, alpha=32, lr 2e-4, one epoch on the published retrosynthesis train split, exact match on 1,000 test rows, seeds 17 and 29, row bootstrap for the interval. Reaction keys are canonicalized reactant/product strings; near duplicates use Morgan radius 2, 2048 bits, Tanimoto 0.9 with MinHash shingling.

05 // REPRODUCTION

The verified package is mol_instructions_audit_v1.zip at the repository root and unpacks into evaluation/. Package README: evaluation/README.md. test_status.parquet has one row per test row; matches.parquet links every matched train row.

06 // LIMITS

The exact-overlap count is not separable from internal duplication on its own: random relabelling of the pooled retrosynthesis keys yields 66 shared keys against 126.93 expected from duplicate padding. Cross-task counts and the fine-tune comparison are the evidence. The fine-tune used one model and two seeds.

Source dataset: zjunlp/Mol-Instructions, CC-BY-4.0. This repository republishes audit outputs and row references.

ANTIMEME SYSTEMWORKS // RESEARCH DIVISION // AM-DA-2026 // V1.0 // P.01

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