Originally from Pushchino, Russia, Prof. Sarkisov has BSc and MSc degrees from the Moscow Lomonosov Academy of Fine Chemical Technologies (1995, 1997) and a PhD degree in Chemical Engineering from the University of Massachusetts, Amherst, USA (2001).
Computational tools for the era of material informatics
Recent advances in computational chemistry, machine learning (ML) and artificial intelligence (AI) have changed the way we approach material discovery. Indeed, the traditional experimental trial-and-error approach is being replaced by the computational screening of thousands and millions of hypothetical materials. ML and AI can further accelerate the discovery of new materials with specific functionalities, by analyzing the data obtained from the computational screening studies and guiding the process. These ideas have been explored in several contexts, including alloys, photovoltaics, and materials for batteries.
In this presentation, Prof. Sarkisov will focus specifically on the new classes of porous materials, such as Metal-Organic Frameworks (MOFs). Being porous, these materials have promising properties for adsorption separations, carbon capture, energy storage, sensing, catalysis and drug delivery. Prof. Sarkisov will briefly review the history and evolution of these materials from their development in the late nineties to the current state, with 80,000 materials already synthesized and reported, and virtually infinite number of structures possible, in principle.
Using the example of MOFs, Prof. Sarkisov will explore various aspects of the accelerated discovery workflow from the inception of new materials on a computer, to characterization of their properties, to organizing the data into databases, to using ML methods and data mining to identify the most promising candidates, to testing the identified candidates in experiments and realistic process simulations. Prof. Sarkisov will reflect on the arsenal of computational tools required at different stages of this workflow. These tools will be the primary tools of scientific enquiry in the era of material informatics.
