Combining state-of-the-art approaches to molecular property optimization problems with machine learning methods, this fundamentally different way of looking at materials and drugs design holds promise of becoming a true paradigm shift.
Criteria and Prize A panel of judges will select the winning presentation with the speaker awarded a 1000 prize. The inaugural Thomas Kuhn Paradigm Shift Award Competition took place at the Spring 2006 National Meeting in Atlanta. von Lilienfeld presented his approach for a fully deterministic and rational design of materials from first-principles. The 2006 winner was Christopher Bayly (Merck-Frosst). In his talk, entitled “Quantum Machine: Supervised Learning of Schrodinger’s equation in chemical compound space”, Dr. Science has a paradigm which remains constant before going through a paradigm shift. The winner is selected by a panel of 5 judges among 4 candidates, chosen to contribute to a half-day award symposium at the ACS national meeting, on the basis of the novelty of viewpoint and the cogency of argument presented in their talks, and the potential impact if the speaker’s paradigm were to become widely accepted. Simple Definition of paradigm: : a model or pattern for something that may be copied : a theory or a group of ideas about how something should be done, made, or thought about Accordingly, a. Thomas Kuhn argued that science does not evolve gradually towards truth. Since 2006, the “Thomas Kuhn Paradigm Shift Award”, worth 1000 UD$, celebrates novel, game-changing viewpoints, often at odds with perceived wisdom, with particular emphasis on application to drug discovery. Anatole von Lilienfeld of Argonne National Laboratories has been awarded the 2013 Thomas Kuhn Paradigm Shift prize of the “Computers in Chemistry” division of the ACS at the recent Spring National Meeting in New Orleans.
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