Wolfram|Alpha (http://www.wolframalpha.com) is a freely available website that contains and exposes curated data sets taken from hundreds of technological, scientific, sociological, and other domains--including a substantial and growing set of chemical data. This data is accessible directly via the website, through its API, and through a number of other specialized sources (such as various apps and SIRI). More recently, it is also available in the Wolfram Language and Mathematica as a set of built-in functions centered around an entity-property approach to information representation. This talk will focus on the infrastructure developed for representing and accessing data (especially chemical data) in Wolfram|Alpha and on the Wolfram Language functionality for making this data even more computationally accessible within Mathematica. The talk will also touch on the extensive unit system now built into Mathematica through the unit and physical quantity infrastructure backend developed for Wolfram|Alpha. The introduction of entity, entity class, property, property qualifier, and related Wolfram Language symbols provides a flexible way to represent, access, and compute with data. At the same time, Wolfram|Alpha and Mathematica implement a natural language encoding and processing system for easily accessing information and automatically converting plain text inputs and computational queries into the Wolfram Language. The resulting synthesis of data representation, exposure, and access provides a powerful and extensible framework that is practically applicable to virtually any domain of interest (including chemistry). Wolfram|Alpha's knowledge comes from a combination of Mathematica computations, roughly 1000 curated data sets, and links to a number of real-time data sources. Additional chemistry-specific functionality currently under development in the Wolfram Language includes service connections to the Open PHACTS, ChemSpider, and PubChem databases (which will allow computations using chemical databases more extensive than those directly built in to the Wolfram Language), computational encoding of functional groups (for further graph related exploration), and improved support for pharmaceuticals and chemical compounds relevant in medical sciences.

Chemical knowledge representation and access in Wolfram|Alpha and Mathematica

251st National Meeting (2016)

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