Chemical Information Bulletin, Volume 60, Number 2, Fall 2008 Page: 50 of 56
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pro Juct of the National Institute of Standards and
Technology. Implementation of the dynamic data
evaluation concept requires the development of large
electronic databases capable of storing essentially all
experimental data known to date with detailed
des riptions of relevant metadata and uncertainties.
Th( combination of these electronic databases with
ex ert-system software, designed for automatic
generation of recommended property values based on
available experimental data plus a system of prediction
me, hods, leads to the ability to produce critically
evaluated data dynamically or 'to order'. TDE 1.0
der onstrates the ability of a software system to
per orm the various tasks of the traditional data
evaluator including data quality analysis, cross-
pro!,erty data consistency checking, the production of
acc rate data correlations and, in cases where
suf icient data is available, the automated production
of a high quality equation of state. Recently, this
expert system was extended to dynamic data
evaluation for binary mixtures of organic compounds.
The data analysis algorithms, data correlations, data
mo lels used for the analysis of binary mixture data,
anc the subsequent production of mixture models, will
be )resented. In doing so specific problems associated
wit binary mixture data will be covered and the
expert data analysis system will be demonstrated.
CII 4F 76. Framework structures of zeolite crystals:
A r achine learning classification
apljroach.Shujiang Yang, Mohammed Lach-hab, losif
Vai sman, and Estela Blaisten-Barojas, Computational
Ma trials Science Center, George Mason University,
440C University Dr., MSN 6A2, Fairfax, VA 22030,
Fa. : 703-993-9300
Wi h their unique 3D microporous structure, zeolites
hae been extensively used in the field of absorption,
ion exchange, and catalysis. The framework type of
zeolites has been mainly determined from coordination
seq ences and vertex symbols. In this work a machine
learning approach is used for predicting the zeolite
framework based on the topology of the structures. A
dat.l set of zeolites from the Inorganic Crystal
Structure Database (ICSD) is used. A supercell of each
zeolite is constructed, extra-framework cations and
ads )rbed phase are eliminated such that only
tetr hedrally-bonded framework atoms are retained.
Th( se supercells are Delaunay-tessellated and several
top )logical descriptors are developed as thefoundation of the Zeolite-Structure-Predictor (ZSP).
The ZSP uses the Random Forest algorithm, is trained
with 130 zeolites evenly distributed in 13 framework
type classes, and is able to correctly classify zeolites
with scores of over 90% correctly classified crystals.
CINF 77. Quantum information and chemistry:
Using quantum computers to simulate chemical
systemsAldn Aspuru-Guzik, Department of
Chemistry and Chemical Biology, Harvard University,
12 Oxford St, Cambridge, MA 02138
Quantum information science encompasses different
areas such as quantum cryptography and quantum
computation. In 1982, Feynman suggested that a
quantum computer could simulate quantum systems in
polynomial time. We present our progress on quantum
algorithms for the simulation of the dynamical
properties of molecules, such as chemical reactions
exactly on a quantum computer in polynomial time.
We will also summarize other applications of quantum
information to chemistry in which we have recently
obtained exciting results, such as the prospects of a
quantum computer for protein folding, electronic
structure, and in the understanding of energy transfer
in biological systems using a quantum information
perspective.
CINF 78. A new, automated retrosynthetic search
engine: ARChem. A Peter Johnson',
a.p.johnson @chemistry. leeds. ac. uk, Jacqueline Law2,
Zsolt Zsoldos3, zsolt@simbiosys.ca, Aniko Simon3,
aniko @simbiosys. ca, and Anthony J. Williams4,
tony@chemspider.com. (1) School of Chemistry,
University of Leeds, Leeds LS2 9JT, United Kingdom,
(2) SymBioSys Inc, Toronto M9W 6V], Canada, (3)
SimBioSys Inc, Toronto, ON M9W 6V1, Canada, (4)
ChemZoo Inc, Wake Forest, NC 27587
ARChem Route Designer is a new retrosynthetic
analysis package (1) that generates complete synthetic
routes for target molecules from readily available
starting materials. Rule generation from reaction
databases is fully automated to insure that the system
can keep abreast with the latest reaction literature and
available starting materials. After these rules are used
to carry out an exhaustive retrosynthetic analysis of
the target molecules, special heuristics are used to
mitigate a combinatorial explosion. Proposed routes
are then prioritized by a merit ranking algorithm to48
Chemical Information Bulletin, Vol. 60, No 2 (Fall) 2008
http://www.acscinf.org
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American Chemical Society. Division of Chemical Information. Chemical Information Bulletin, Volume 60, Number 2, Fall 2008, periodical, Autumn 2008; Philadelphia, Pennsylvania. (https://digital.library.unt.edu/ark:/67531/metadc11506/m1/50/: accessed April 18, 2024), University of North Texas Libraries, UNT Digital Library, https://digital.library.unt.edu; .