Dr. O. 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.
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. 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.
In his talk, entitled “Quantum Machine: Supervised Learning of Schrodinger’s equation in chemical compound space”, Dr. von Lilienfeld presented his approach for a fully deterministic and rational design of materials from first-principles. 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.
For further reading:
O. Anatole von Lilienfeld
First principles view on chemical compound space: Gaining rigorous atomistic control of molecular properties
Int. J. Quantum Chem. 2013, DOI: 10.1002/qua.24375 (WILEY OPEN ACCESS)