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Record W3027531313 · doi:10.1039/d0cs90041a

Correction: QSAR without borders

2020· review· en· W3027531313 on OpenAlexaff
Eugene Muratov, Jürgen Bajorath, Robert P. Sheridan, Igor V. Tetko, Dmitry Filimonov, Vladimir Poroikov, Tudor I. Oprea, Igor I. Baskin, Alexandre Varnek, Adrián E. Roitberg, Olexandr Isayev, Stefano Curtarolo, Denis Fourches, Yoram Cohen, Alán Aspuru‐Guzik, David A. Winkler, Dimitris K. Agrafiotis, Artem Cherkasov, Alexander Tropsha

Bibliographic record

VenueChemical Society Reviews · 2020
Typereview
Languageen
FieldMaterials Science
TopicMachine Learning in Materials Science
Canadian institutionsUniversity of British ColumbiaUniversity of TorontoVancouver Biotech (Canada)Toronto Public Health
Fundersnot available
KeywordsQuantitative structure–activity relationshipComputer scienceChemistryStereochemistry

Abstract

fetched live from OpenAlex

Correction for 'QSAR without borders' by Eugene N. Muratov et al., Chem. Soc. Rev., 2020, DOI: 10.1039/d0cs00098a.

Fetched live from OpenAlex and de-inverted. Abstracts are not stored in this database: the inverted indexes are 8.6 GB of the frame’s 9.3 GB of text, and the host has 13 GB free.

How this classification was reachedexpand

Full frame machine prediction

Teacher imitation

Not calibrated prevalence, not ground truth. Human validation pending. The Gemma side is a direct model label for every work in the frame, read from the title-only record. The Codex side is a classifier learned from the 10,348 direct Codex labels and calibrated to design-weighted sample rates; fields without enough sample support carry no Codex call. Candidate is the union of the two sides; consensus is their intersection. These outputs are machine_predicted_unvalidated and are not human labels.

metaresearch head score (Codex)0.010
metaresearch head score (Gemma)0.121
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Not applicable · Consensus signal: Not applicable
GenreCandidate signal: Review · Consensus signal: none
Teacher disagreement score0.186
Threshold uncertainty score0.622

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0100.121
Meta-epidemiology (narrow)0.0030.001
Meta-epidemiology (broad)0.0030.003
Bibliometrics0.0060.006
Science and technology studies0.0020.003
Scholarly communication0.0070.005
Open science0.0050.004
Research integrity0.0060.010
Insufficient payload (model declined to judge)0.1860.122

Machine scores (provisional)

The two teacher heads of the student model, read on this work. A score orders the frame for review; it never asserts a category, and the validation status ships verbatim with every row.

Baseline scores from an immature model (maturity gate not passed, 7 training rounds). Scores rank; they never assert a category.

Opus teacher head0.045
GPT teacher head0.364
Teacher spread0.319 · how far apart the two teachers sit on this one work
Validation statusscore_only:v0-immature-baseline · verbatim from the scoring run: score_only means the number may rank works, and no category label ships from it

Classification

machine, unvalidated

Machine predicted; a candidate call from one source (direct Gemma or distilled Codex), not a consensus.

The models applied no category: nothing in the taxonomy fit this work.
Study designNot applicable
Domainnot available
GenreReview

How this classification was reached, model by model and score by score, is at the end of the page under "How this classification was reached".

Quick stats

Citations22
Published2020
Admission routes1
Has abstractyes

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