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PRODID:-//University of Liverpool Computer Science Seminar System//v2//EN
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DTSTAMP:20260922T132557Z
UID:Seminar-MIF-1362@lxserverM.csc.liv.ac.uk
ORGANIZER:CN=Othon Michail:MAILTO:Othon.Michail@liverpool.ac.uk
DTSTART:20191104T110000
DTEND:20191104T120000
SUMMARY:MIF Series
DESCRIPTION:Linjiang Chen: Functional materials discovery: 'Seeing' structures and functions?\n\nWe have recently demonstrated a strategy for how new, functional molecular materials can be discovered. By carrying out a priori prediction of both the crystal structure and its functional properties, energy–structure–function (ESF) maps are created to aid researchers, without computational expertise, in realizing several remarkable porous materials promising for different possible applications.\nAs large-scale computational screening studies become routinely carried out, new opportunities have arisen for accelerating materials discovery by taking advantage of the availability of big data. It, however, remains a challenge to properly understand and use the vast amount of data generated by simulations. In my talk, I will show how we use computation to accelerate serendipitous discovery of new functional materials, as well as the prowess of data-driven machineries becoming available. I will outline our current focuses on and approaches to the following topics:\n1. ESF mapping to identify synthetic targets with desired functional properties;\n2. Interactive visualization of high-dimensional structure–property relationships;\n3. Smart navigation of the ESF space with machine learning.\n\nhttps://www.csc.liv.ac.uk/research/seminars/abstract.php?id=1362
LOCATION:3rd floor meeting room, MIF	
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