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Record W2296281705 · doi:10.1063/1.4938766

Decomposition and fragmentation principles in computational chemistry

2015· article· en· W2296281705 on OpenAlexaff
Paul G. Mezey

Bibliographic record

VenueAIP conference proceedings · 2015
Typearticle
Languageen
FieldComputer Science
TopicComputational Drug Discovery Methods
Canadian institutionsMemorial University of Newfoundland
Fundersnot available
KeywordsFragmentation (computing)Computer scienceFragment (logic)Simple (philosophy)SubdivisionTheoretical computer scienceField (mathematics)DecompositionManagement scienceAlgorithmChemistryMathematicsProgramming languageEngineeringEpistemology

Abstract

fetched live from OpenAlex

A common approach to the mathematical modeling of various objects and processes is the subdivision of the problem into smaller, (and, as hoped), more easily understandable entities. By modeling these smaller entities, which are often fragments of the whole, and eventually re-combining these smaller fragment models into a model of the whole, one may expect that a reasonably reliable modeling approach for the complete problem may be obtained. One crucial aspect of such an approach is the level of complexity of the interrelations between the fragments. If the interrelations are weak and relatively simple, than the fragmentation approach may succeed and provide satisfactory results. However, as often happens, the interrelations are complex and not well understood, and then the fragmentation approach may face difficulties and even fail. One field where the interrelations between potential fragments is strong, yet the fragment-based approach has proven to be successful, is the modelling of both small and large molecules, providing valuable lessons for some fields not directly linked to chemistry.

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)0.003
metaresearch head score (Gemma)0.005
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesnone
Consensus categoriesnone
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Theoretical or conceptual · Consensus signal: Theoretical or conceptual
GenreCandidate signal: Empirical · Consensus signal: none
Teacher disagreement score0.005
Threshold uncertainty score0.018

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0030.005
Meta-epidemiology (narrow)0.0010.001
Meta-epidemiology (broad)0.0010.002
Bibliometrics0.0020.002
Science and technology studies0.0010.005
Scholarly communication0.0020.005
Open science0.0020.003
Research integrity0.0020.005
Insufficient payload (model declined to judge)0.0050.002

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 head0.052
GPT teacher head0.322
Teacher spread0.269 · 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 designTheoretical or conceptual
Domainnot available
GenreEmpirical

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

Citations2
Published2015
Admission routes1
Has abstractyes

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