axeleratio.com
Exploring and performing data mining with Axeleratio
http://www.axeleratio.com/datamining.htm
Paradigms are shifting, facts are changing or get re-evaluated, and the amount of supporting data is rapidly expanding. The wealth of today's data is overwhelming. Data mining aims to utilize those resources to satisfy defined (re)search goals. At Axeleratio, we develop, test and employ domain-specific data-mining software. Our interests and experiences include:. Of data from domain-related resources exploiting various types of encoding and tagging formats. Collaborating locally in Reno, Nevada.
axeleratio.com
Using CurlySMILES to encode macromolecules including polymers and macrocycles
http://www.axeleratio.com/macromolecules.htm
Provides an encoding scheme for molecules with structural repeat units (SRUs), supporting compact presentations of linear macromolecules and macrocycles. Examples are given for homopolymers. And types of macrocycles. Find more CurlySMILES encoding examples. Collaborating locally in Reno, Nevada. Business Languages: English and German.
axeleratio.com
Extracting and modeling of chemical property data
http://www.axeleratio.com/properties.htm
Extracting property data of chemical compounds and mixtures. Reliable and well-described physicochemical property data are critical in molecular modeling, chemical engineering, environmental risk assessment and other fields. The ThermoML Archive is a valuable source for such data—offering open-access data abstractions based on peer-reviewed journal articles. The XML files of this continuously updated archive allow automatic inspection and thermodynamic modeling of the most-needed propertie...
axeleratio.com
Exploring localities
http://www.axeleratio.com/localities.htm
Exploring localities and ambiguous terms. A locality is a neighborhood. In a broader sense, it is a place in space with vaguely defined boundaries. The term can refer to a geographic district, but also to a region in n. Dimensional space; representing, say, material-property data. Like the word “locality,” diverse “innocent-looking” terms with multiple, domain-specific meaning are populating the scientific literature. We apply computational linguistics methods to disambiguate terms and recognize synonyms.
axeleratio.com
Using CurlySMILES to encode nanostructures such as complexes, macrocycles and quantum dots
http://www.axeleratio.com/nanostructures.htm
Small molecules are nanostructures, which can be encoded in SMILES, CurlySMILES and InChI. The term “nanostructure” is often used in reference to more complex, assembled or interacting structures as well as layered and shaped architectures. The CurlySMILES language. Has been developed with such nanoarchitectures in mind: examples illustrate the encoding of complexes with ambidentate ligands. And thin solid films. Find more CurlySMILES encoding examples. Collaborating locally in Reno, Nevada.
axeleratio.com
Evaluating algorithms for data mining, chemical property estimation and linguistic computation at Axeleratio
http://www.axeleratio.com/algorithms.htm
Axeleratio is implementing, testing and applying algorithms to manage content and data critical in nanoscience, materials design and related fields. Our CurlySMILES. Allows property-driven search of ThermoML documents for compounds and mixtures. Collaborating locally in Reno, Nevada. Business Languages: English and German. Axeleratio accepts no liability for the content provided through its websites and online services, or for the consequences of any actions taken on the basis of the information provided.
axeleratio.com
Evaluation structure-property and material-property relationships for rational design
http://www.axeleratio.com/relationships.htm
Relationships derived from huge data collections can rationally compress data sets, often support hypothesis testing, and—depending on the type of data— may provide new insights, allow predictions, and facilitate decision making. In chemistry, drug design and materials science, relationships are frequently established between structures and properties. While structure parameters define a particular material, its properties are derived, for example, by quantumchemical computation or ...
axeleratio.com
Evaluating similarity concepts and measurements for nanostructures at Axeleratio
http://www.axeleratio.com/similarities.htm
Evaluating molecular, compositional and architectural similarities. Molecular similarity is a powerful concept widely applied in chemical property estimation and drug discovery. With CurlySMILES. We have an interface that, in addition to small-molecule studies, allows automatic, task-oriented similarity measurement for a broad range of complex structures and materials. Systems of interest in nanoscience and material discovery are, for instance. Small molecules; homopolymers; macrocycles.
axeleratio.com
Using CurlySMILES to encode solid materials including minerals and composites (hybrid materials)
http://www.axeleratio.com/materials.htm
Encoding pure, modified and composite materials. Includes the stoichiometric formula notation (SFN) to encode a broad range of solids with known atomic or substructural stoichiometry. Further, a special format has been specified to generate CurlySMILES notations for composites or hybrid materials. The following examples illustrate material capturing with CurlySMILES: minerals. Graphenes and stoichiometric derivatives. Impure and doped compounds. Find more CurlySMILES encoding examples.
axeleratio.com
Exploring libraries for in-silico discoveries and optimization of nanustructured materials
http://www.axeleratio.com/libraries.htm
Libraries are collections of items that have systematically been labeled, annotated and archived. In biochemistry and molecular genetics, for example, libraries consists of (micro)arrays of assay-characterized samples of biomolecules, cells, tissues, etc. Libraries also are virtually generated. Employing CurlySMILES. We randomly or exhaustively generate compact libraries representing chemical or material sets complying with a customer-defined nanostructural concept:. Collaborating locally in Reno, Nevada.
