Information-theoretic approach

Med. Chem. 2002, 45, 4350-4358. Shanmugasundaeam, V. and Maggioea, G.M. Characterizing property and activity landscapes using an information-theoretic approach. Abstr. Papers ACS, 32-CINF, Part 1 August 2001, 222. 

K. Eckschlager and V. Stepanek, Analytical Measurement and Information Advances in the Information Theoretic Approach to Chemical Analysis, Research Studies Press, Letchworth, Hertfordshire, UK, 1985. 

R.F. Nalewajski, Information theoretic approach to fluctuations and electron flows between molecular fragments, J. Phys. Chem. A 107 (2003) 3792. 

Bartlett, E. B. (1994). Dynamic node architecture learning An information theoretic approach. NEUNET 7,129-40. 

We now define what information each receiver must store. If we tiy and repeat the information-theoretic approach of the previous scheme where each receiver needs to store explicitly the keys of all the subsets it belongs to, the storage requirements would expand tremendously consider a receiver u for each complete subtree it belongs to, u must store a number of keys proportional to the number of nodes in the subtree Tfc that are not on the path from the root of to u. There are log N such trees, one for each height 1 < A < log N, yielding a total of — k) which is 0 N) keys. 

E. T Jaynes Papers on Probability and Statistics edited by R. D. Rosenkranz, D. Reidel Publishing Company, Dordrecht The Netherlands, 1983. The presence of this work on the list reflects my enormous prejudice in favor of the information theoretic approach to statistical mechanics as pioneered by Edwin T. Jaynes. This book is one of my prize possessions and at the time of this writing has no trace of its original hardback cover as a result of the many trips the book has made. 

Godden, J.W. and Bajorath, J. (2003) An information-theoretic approach to descriptor selection for database profiling and QSAR modeling. QSAR Comb. Sci., 22, 487-497. 

To further illustrate that information-theoretic approaches and frequentist approaches may reach different conclusions, consider the case where the full model has log-likelihood LLf and f-estimable parameters while the reduced model has log-likelihood LLr and r-estimable parameters. The likelihood ratio test is then... 

Burnham, K.P., and Anderson, D.R. Model selection and multimodel inference A practical information-theoretic approach. Springer-Verlag, New York, 2002. 

Hence, intravenous data were modeled first, followed by inhalational, then intranasal. Once the pharmacokinetics of each individual route of administration was established, all model parameters were then estimated simultaneously. Initial values for cocaine pharmacokinetics after intravenous administration were estimated using noncompartmental methods. Total systemic clearance was estimated at 100 L/h and volume of distribution at steady-state was estimated at 232 L. Central compartment clearance and intercompartmental clearance were set equal to one-half total systemic clearance (50 L/h), whereas central and peripheral compartment volumes were set equal to one-half volume of distribution (116 L). Data were weighed using a constant coefficient of variation error model based on model-predicted plasma concentrations. All models were fit using SAAM II (SAAM Institute, Seattle, WA). An Information-Theoretic approach was used for model selection, i.e., model selection was based on the AIC. 

It is the main purpose of this review to summarize all these novel developments in the combined DFT-Information-Theoretic approach to molecular and reactive systems. We shall begin, however, with a short survey of the key ideas in the theory of chemical reactivity, emphasizing a need for the truly two-reactant description. The conceptual advantages of the DFT and information theory in making a connection to the classical ideas and concepts of chemistry are elucidated throughout. 

We may approach the problem of latent properties the same way as one used the information-theoretical approach in the case of the Hohenberg Kohn theorem where is the information stored concerning all the latent properties of a given molecule A It is evident that many of these latent properties are eventually exhibited in response to some specific interactions, and the interacting partner or partners must have a role in triggering the manifestation of the latent properties. It is also true, however, that a different molecule B has different latent properties and the process involving the same interaction partner or partners leads to a different set of latent properties. 

The general result that the ground-state electron density determines the molecular properties is not really surprising if one takes an information-theoretical approach to the Hohenberg-Kohn density functional model. 

The same two pieces of information is the starting point in the information-theoretical approach. For simplicity, we shall restrict the following argument to molecules however, the treatment is equally valid for any physical system built from nuclei and electrons. 

P G. Burke and W. D. Rohb Role of Energy in Reactive Molecular Scattering An Information-Theoretic Approach, R. B. Bernstein and R. D. Levine Inner Shell Ionization by Incident Nuclei, Johannes M. Hansteen Stark Broadening, Hans R. Griem Chemiluminescence in Gases, M. F. Golde and B. A. Thrush... 

Burnham, K. P., and Anderson, D. R. (2002). Model Selection and Multinomial Inference A Practical Information-Theoretic Approach, 2nd ed. New York Springer Verlag. 

Going beyond statistical analyses, information encoded in molecular descriptor value distributions in databases of natural or synthetic compounds was analyzed in quantitative terms by application of an entropy-based information-theoretic approach. - Descriptor value distributions, represented in histograms, can be reduced to their information content using Shannon entropy (SE) calculations. Differences in information content between databases can be quantified using differential SE (DSE) analysis. " An extension of this approach, SE-DSE analysis," makes it possible to classify molecular descriptors according to their relative information content in diverse databases and to identify those descriptors that are most responsive to systematic differences between compound databases. Figure... 

Ghiringhelli, L. M. Le Site, L. Mosna, R. A. Hamilton, I. R Information-theoretic approach to kinetic-energy functionals the nearly uniform electron gas. J. Math. Chem. 2010, 48, 78-82. 

Levine, R. D. 1978. The Information Theoretic Approach to Molecular Reaction Dynamics, Annu. Rev. Phys. Chem. 29, 59. 

Already familiar a decade ago was the information-theoretic approach [15] to the characterization of disequilibrium population distributions and the applicability of surprisal analysis to non-statistical quantum state distributions and branching ratios [16]. 

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