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Record W4251984385 · doi:10.1002/qua.22196

Introduction

2009· article· en· W4251984385 on OpenAlexaffabout
Hassan Safouhi, Ernst Joachim Weniger

Bibliographic record

VenueInternational Journal of Quantum Chemistry · 2009
Typearticle
Languageen
FieldChemistry
TopicAdvanced Physical and Chemical Molecular Interactions
Canadian institutionsUniversity of Alberta
Fundersnot available
KeywordsSession (web analytics)Bridge (graph theory)Library scienceChemistryEngineering ethicsComputer scienceEngineeringMedicineWorld Wide Web

Abstract

fetched live from OpenAlex

The Odyssey of Mathematical and Computational Aspects of Molecular Electronic Structure Calculation was held at the Campus Saint-Jean, University of Alberta in Edmonton, Canada, during the period June 2–5, 2008. It was the intention of this strongly interdisciplinary conference to help bridge the gap between mathematics and chemistry, by illustrating how the two disciplines can benefit from each other and how each discipline can provide inspiration for the other. The conference should stimulate progress and strongly promote the development of the whole field of mathematical chemistry and physics. The objective of this conference was to present mathematical and computational techniques that are not yet so very well-known, but which nevertheless will have a considerable impact on the way we will conduct research in theoretical chemistry. The conference also served as a kind of “états généraux” on the state of interdisciplinary integration of Mathematics with other disciplines and it should provide directions for future research programs and collaboration. International conferences such as this one are rare gems that illuminate the tremendous value of interdisciplinary cross fertilization. We essentially tried to bridge the deplorable gap between chemistry and mathematics. We are optimistic that not only chemists but also mathematicians will benefit from this conference. The Odyssey 2008 meeting was attended by 65 participants from different countries. There was one scientific session and one poster session. A total of 11 poster presentations and 34 oral presentations including 14 invited talks. Special thanks to the invited speakers for their valuable contributions to the conference. The list of the invited speakers: M. P. Barnett—Princeton University, C. Brezinski—Université des Sciences et Technologies de Lille, A. Brown—University of Alberta, Ronald Cools—Katholieke Universiteit Leuven, P. R. Graves-Morris—University of Bradford, T. Helgaker—University of Oslo, Iain Mackie—National Institute for Nanotechnology, Pascal Mercier—CHENOMX Inc., P. G. Mezey—Memorial University, M. Nooijen—University of Waterloo, J. Paldus—University of Waterloo, Leo Spyracopoulos—University of Alberta, E. J. Weniger—University of Regensburg, Germany, T. Ziegler—University of Calgary. The topics of the scientific and the poster sessions covered by these proceedings include the following: extrapolation methods and numerical quadrature, integral transforms, extrapolation methods in the context of linear algebra problems, molecular multicenter integral calculations using exponential type functions, molecular modeling and high-performance computing in chemistry, computational methods in atomic and molecular physics, density functional theory of atomic and molecular structure, symbolic programming language for molecular electronic structure calculations, treatment of interelectronic correlation, explicitly correlated wave functions, extrapolation of electronic structure calculations to the basis set limit, quantum similarity measurements, and computational medicinal chemistry for drug discovery. The format of the conference greatly facilitated spontaneous discussions during coffee breaks, as well as the sporadic exchange of new scientific ideas. The organizers acknowledge the following sponsors for their support of the Odyssey 2008 meeting: Campus Saint-Jean; University of Alberta; Alberta Advanced Education and Technology and Departments of Mathematical and Statistical Sciences, Chemistry and Theoretical Institute of Physics of the University of Alberta.

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)0.002
metaresearch head score (Gemma)0.008
Version: metacan-v3-hybrid-931329e0061cValidation status: machine_predicted_unvalidated
Candidate categoriesInsufficient payload (model declined to judge)
Consensus categoriesInsufficient payload (model declined to judge)
DomainCandidate signal: none · Consensus signal: none
Study designCandidate signal: Not applicable · Consensus signal: Not applicable
GenreCandidate signal: Other · Consensus signal: Other
Teacher disagreement score0.581
Threshold uncertainty score0.829

Distilled classifier scores by category (both heads)

CategoryCodexGemma
Metaresearch0.0020.008
Meta-epidemiology (narrow)0.0010.000
Meta-epidemiology (broad)0.0010.001
Bibliometrics0.0020.002
Science and technology studies0.0030.001
Scholarly communication0.0070.005
Open science0.0030.004
Research integrity0.0040.003
Insufficient payload (model declined to judge)0.4190.262

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 head0.006
GPT teacher head0.271
Teacher spread0.265 · 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; the direct Gemma label and the distilled Codex classifier agree on what is shown here.

Study designNot applicable
Domainnot available
GenreOther

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

Citations0
Published2009
Admission routes2
Has abstractyes

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