Patent
Method and apparatus for exploring an experimental space
TLDR
In this paper, a hybrid learning system for searching an experimental space is presented, where a search engine is designed to use unsupervised learning techniques to select a set of evaluation points representing a corresponding set of experiments to be run, based on data from the data mart.Abstract:
A hybrid learning system is provided for searching an experimental space. A data mart is configured to acquire, store, and manipulate a set or meta-set of data including at least historical experimental data, descriptor data, and concurrent experimental data. A search engine is designed to use unsupervised learning techniques to select a set of evaluation points representing a corresponding set of experiments to be run, based on data from the data mart. A point evaluation mechanism provided with supervised learning modules which perform predictive processing based on the evaluation points selected by the search engine, and a scoring module performs a rating operation on outputs of the learning modules to rate the outputs of the learning modules from best to worst. The data mart search engine and point evaluation mechanism allow for a repetitive processing to refine an output of potential solutions without the requirement of continually running actual physical experiments.read more
Citations
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Patent
Automated outlier detection
TL;DR: In this article, an automated outlier detection system implements an unsupervised set of processes to determine feature subspaces from a dataset; determine candidate exploratory actions, where each exploratory action is a specific combination of a feature subspace and a parameterized instance of an outlier detector.
Patent
Method and device for the generation of a classification tree to unify the supervised and unsupervised approaches, corresponding computer package and storage means
TL;DR: In this article, a method and apparatus are provided for the generation of a classification tree as a function of classification model and from a set of data to be classified, described by a setof attributes.
References
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Patent
Use of automated technology in chemical process research and development
Michael T. Flavin,Lisa M. Seaney +1 more
TL;DR: In this article, a method and workstation for optimizing chemical processes based on combinatorial chemistry, automation technology, and computer-controlled design is described, which includes a synthesizer, an analyzer, a robot and computer in communication with the synthesizer and analyzer.
Patent
System, method, and computer program product for at least partially automatically generating chemical compounds with desired properties from a list of potential chemical compounds to synthesize
TL;DR: In this article, a computer-based, iterative process for generating chemical entities with defined physical chemical and/or bioactive properties is described. But the authors focus on the synthesis of a directed diversity chemical library.
Patent
Process for selecting candidate drug compounds
TL;DR: In this article, a three-dimensional representation of a binding site on the surface of a biological macromolecule was used to identify favorable and unfavourable interactions between the binding site and a drug candidate molecule.
Proceedings ArticleDOI
A genetic algorithm for molecular sequence comparison
TL;DR: The experimental results indicate that genetic algorithms may provide an efficient and accurate approach for biomolecular sequence comparison and analysis.