The University of New Mexico Department of Chemistry & Chemical Biology presents the Milton Kahn Annual Lectureship on Friday, March 3 at 4 p.m. in the Science and Math Learning Center (SMLC) 102. The talk features Todd Martinez, a David Mulvane Ehrsam and Edward Curtis Franklin Professor of Chemistry at Stanford University.

Martinez, who is also a professor of Photon Science at the SLAC National Accelerator Laboratory, will present Discovering Chemistry with Advanced Computing and Machine Learning.

He will discuss how novel computational architectures and methodologies are revolutionizing diverse areas ranging from video gaming to advertising and espionage. In his talk, he will discuss how these tools and ideas can be exploited in the context of theoretical and computational chemistry, and discuss how insights gleaned from recommendation systems (such as those used by Netflix and Amazon) can lead to reduced scaling methods for electronic structure (solving the electronic Schrodinger equation to describe molecules) and how the algorithms in electronic structure can be adapted for commodity stream processing architectures such as graphical processing units.

Martinez will describe how these advances can be harnessed to progress from traditional ‘hypothesis driven’ methods for using electronic structure and first principles molecular dynamics to a ‘discovery-driven’ mode where the computer is tasked with discovering chemical reaction networks. Finally, he will show how these can be combined with force-feedback (haptic) input devices and three-dimensional visualization to create molecular model kits that carry complete information about the underlying electrons. This interactive first principles molecular dynamics method (molecular computer-aided design or mCAD) opens the door to novel ways of teaching chemistry and may also be of use in applied chemical research.

Martinez received his Ph.D. from UCLA in 1994 and was a Fulbright Fellow at the Fritz Haber Institute for Molecular Dynamics at Hebrew University as well as a University of California Presidential Postdoctoral Fellow at UCLA. In 2009, Martinez joined the faculty at Stanford University to continue his work as a theoretical chemist with research focuses primarily on developing first-principle approaches to chemical reaction dynamics, starting from fundamental equations of quantum mechanics.