Reflections About Mathematical Chemistry

Balaban, Alexandrù T.

doi:10.1007/s10698-005-0779-0

Cited by 8 publications

(4 citation statements)

References 44 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…But then following several preliminary intimations 53 over several decades, the field was finally formally recognized. 54 First a journal of mathematical chemistry, Communications in Mathematical Chemistry (MATCH), was founded in 1975. The Journal of Mathematical Chemistry was founded in 1987, and also (in 1987) the International Society of Mathematical Chemistry was inaugurated.…”

Section: Interdisciplinary Developments Yielding Border-line Fieldsmentioning

confidence: 99%

Is chemistry 'The Central Science'? How are different sciences related? Co-citations, reductionism, emergence, and posets

Balaban

Klein

2006

Scientometrics

View full text Add to dashboard Cite

According to a widely used introductory chemistry text by T. E. Brown et al., 1 chemistry is 'The Central Science'. But scientometric co-citation analyses indicate that biochemistry seems presently to be more interconnected to other sciences. On the other hand, mathematics is considered by many to permeate all sciences and hence might compete as the choice for centrality. A critical commentary and argument leads to a proposal for an alternative partially ordered hierarchical "framework" map of sciences. This argument is supplemented by a scientometric approach based on university course requirements for different curricula, so as to support our partially ordered map. This alternative "framework" mapping then is seen to indicate a special position for chemistry, as where significant branching begins. Chemistry and scientometric inter-relationsIn order to find an answer to the lead title question, the second question inextricably arises. Thence we here address these two questions, through an examination of several related topics: different proposed inter-relationships amongst the sciences, their partially ordered "framework" hierarchy, the related complementarity of reductionism and emergence, the development of interdisciplinary sciences, trends in the publication of new scientific journals, and points relating to the centrality of chemistry. It is emphasized that the title questions may be answered from two viewpoints -firstly, on

show abstract

Section: Interdisciplinary Developments Yielding Border-line Fieldsmentioning

confidence: 99%

Is chemistry 'The Central Science'? How are different sciences related? Co-citations, reductionism, emergence, and posets

Balaban

Klein

2006

Scientometrics

View full text Add to dashboard Cite

show abstract

“…Most areas of research in mathematical chemistry include chemical graph theory, which deals with the development of topological descriptors which find application in quantitative structure–property relationships [ 3 , 4 ], as well as chemical aspects of group theory, which finds applications in stereochemistry and quantum chemistry [ 5 , 6 ].…”

Section: Introductionmentioning

confidence: 99%

“…History of mathematical chemistry contains contributions of many outstanding scientists, such as A.T. Balaban, M. Randić, I. Gutman, N.Trinajstić, S.C. Basak, R. Carbó-Dorca, as well as many others [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15]. Mathematical chemistry [1] is the area of research engaged in novel applications of mathematics to chemistry, biochemistry, and biology.…”

Section: Introductionmentioning

confidence: 99%

The sequence of amino acids as the basis for the model of biological activity of peptides

et al. 2021

View full text Add to dashboard Cite

The algorithm of building up a model for the biological activity of peptides as a mathematical function of a sequence of amino acids is suggested. The general scheme is the following: The total set of available data is distributed into the active training set, passive training set, calibration set, and validation set. The training (both active and passive) and calibration sets are a system of generation of a model of biological activity where each amino acid obtains special correlation weight. The numerical data on the correlation weights calculated by the Monte Carlo method using the CORAL software (http://www. insil ico.eu/coral ). The target function aimed to give the best result for the calibration set (not for the training set). The final checkup of the model is carried out with data on the validation set (peptides, which are not visible during the creation of the model). Described computational experiments confirm the ability of the approach to be a tool for the design of predictive models for the biological activity of peptides (expressed by pIC50).

show abstract

“…Combinatorial objects and structures in many applications are often represented by graphs. Examples of such structures appear in domains like computer networks [20,8,13], electronic circuits [31,1], and even mathematical chemistry [6,3]. The challenges that arise in those areas are usually addressed by graph-theoretical problems.…”

Section: Introductionmentioning

confidence: 99%

Graph Symmetry Detection and Canonical Labeling: Differences and Synergies

Katebi

Sakallah

Markov

EPiC Series in Computing

View full text Add to dashboard Cite

Symmetries of combinatorial objects are known to complicate search algorithms, but such obstacles can often be removed by detecting symmetries early and discarding symmetric subproblems. Canonical labeling of combinatorial objects facilitates easy equivalence checking through quick matching. All existing canonical labeling software also finds symmetries, but the fastest symmetry-finding software does not perform canonical labeling. In this work, we contrast the two problems and dissect typical algorithms to identify their similarities and differences. We then develop a novel approach to canonical labeling where symmetries are found first and then used to speed up the canonical labeling algorithms. Empirical results show that this approach outperforms state-of-the-art canonical labelers.

show abstract

Reflections About Mathematical Chemistry

Cited by 8 publications

References 44 publications

Is chemistry 'The Central Science'? How are different sciences related? Co-citations, reductionism, emergence, and posets

Is chemistry 'The Central Science'? How are different sciences related? Co-citations, reductionism, emergence, and posets

The sequence of amino acids as the basis for the model of biological activity of peptides

Graph Symmetry Detection and Canonical Labeling: Differences and Synergies

Contact Info

Product

Resources

About