Notice bibliographique
Résumé
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.
Récupéré en direct depuis OpenAlex et désinversé. Les résumés ne sont pas conservés dans cette base de données : les index inversés représentent 8,6 Go des 9,3 Go de texte de la base, et le serveur dispose de 13 Go libres.
Comment cette classification a été obtenuedéplier
Prédiction machine sur la base complète
Imitation des enseignantsNi prévalence calibrée, ni vérité terrain. Validation humaine à venir. Le volet Gemma est une étiquette directe du modèle pour chaque travail de la base, lue sur la notice réduite au titre. Le volet Codex est un classifieur appris des 10 348 étiquettes directes de Codex et calibré sur les taux pondérés de l'échantillon; les champs sans appui suffisant ne portent aucun appel Codex. Le mode candidate est l'union des deux volets; le consensus est leur intersection. Ces sorties portent le statut machine_predicted_unvalidated et ne sont pas des étiquettes humaines.
Scores du classifieur distillé par catégorie (deux têtes)
| Catégorie | Codex | Gemma |
|---|---|---|
| Métarecherche | 0,002 | 0,008 |
| Méta-épidémiologie (sens strict) | 0,001 | 0,000 |
| Méta-épidémiologie (sens large) | 0,001 | 0,001 |
| Bibliométrie | 0,002 | 0,002 |
| Études des sciences et des technologies | 0,003 | 0,001 |
| Communication savante | 0,007 | 0,005 |
| Science ouverte | 0,003 | 0,004 |
| Intégrité de la recherche | 0,004 | 0,003 |
| Charge utile insuffisante (le modèle a refusé de juger) | 0,419 | 0,262 |
Scores machine (provisoires)
Les deux têtes enseignantes du modèle étudiant, lues sur ce travail. Un score ordonne la base pour la relecture; il n'affirme jamais une catégorie, et le statut de validation accompagne chaque rangée tel quel.
Scores de référence d'un modèle non mature (critères de maturité non atteints, 7 itérations). Un score ordonne; il n'affirme jamais une catégorie.
score_only:v0-immature-baseline · tel quel depuis la passe de notation : score_only signifie que le nombre peut ordonner les travaux, et qu'aucune étiquette de catégorie n'en découleClassification
machine, non validéePrédiction automatique; l’étiquette directe de Gemma et le classifieur distillé Codex s’accordent sur ce qui est montré ici.
Le détail, modèle par modèle et score par score, se trouve en fin de page sous « Comment cette classification a été obtenue ».