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Exploration of Chemical Compound Space Unites Quantum Chemistry With Artificial Intelligence

Posted on 7/8/12 in Research Articles

By combining quantum chemistry with artificial intelligence (AI) or Machine Learning, core participants of the long program, Navigating Chemical Compound Space for Bio and Materials Design, achieved a scientific breakthrough expected to aid in exploring chemical compound space, i.e. the virtual space populated by all […]

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Multiscale representation of macromolecular motion

Posted on 5/18/11 in Research Articles

How many variables do we need to describe macromolecular motion? The answer depends on the time and length scale of interest. By analyzing the geometry of the space defined by long molecular dynamics trajectories of macromolecular systems, we find that different regions of the configurational […]

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GPS Algorithms

Posted on 2/10/11 in Research Articles

The Global Positioning System (GPS) is global navigation system consisting of at least twenty-four satellites orbiting in six planes around the earth. GPS is extensively used by both the military and the FAA, with growing applications in civilian markets. The importance of GPS in everyday […]

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The Fractal® acoustic barrier

Posted on 3/25/09 in Research Articles

The study of the vibrations in domains with boundaries or interfaces of irregular geometry is a complex mathematical problem, for which many questions are still unsolved. Nevertheless, it has been known for a long time that objects of irregular shape or geometry are “bad resonators”. […]

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