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DESCRIPTION:New Approaches to Computational Simulation of Amorphous Materia
 ls\n\nYelena Simine\, 91µ¼º½ÊÓƵ\n	Tuesday September 24\, 12-1pm\n	Zo
 om Link: https://mcgill.zoom.us/j/89914150820\n	In Person: 550 Sherbrooke\,
  Room 189\n	\n	Abstract: Amorphous materials form a vast\, yet vastly underu
 tilized\, class of materials. Computational methods help in making some se
 nse of properties in such materials\, but for the most part\, the reach of
  computational methods remains limited due to dramatically unfavorable sca
 ling with simulation size. In this talk\, I will explain how we use genera
 tive machine learning to extend nanoscale simulations into the mesoscale f
 or amorphous materials\, achieving linear scaling with system size. I will
  make the case for the physicality of the generated structures and discuss
  some potential applications using amorphous graphene and water as example
 s. To conclude the talk\, I will switch to biological ‘disordered material
 s’ and discuss our approach to computational design of single-stranded DNA
  electrochemical sensors by means of machine learning\, molecular dynamics
  simulations using ‘E2EDNA’\, and\, surprisingly enough\, the gzip compres
 sion algorithm.\n\nBio: Lena Simine (91µ¼º½ÊÓƵ) is an Assistant Professor in 
 the Chemistry department at 91µ¼º½ÊÓƵ. She earned her PhD from the
  Chemical Physics Theory Group at the University of Toronto in 2015 and di
 d her postdoctoral work at Rice University. She started an independent res
 earch group at 91µ¼º½ÊÓƵ in 2019. Her expertise is in modeling nano- to mesos
 cale systems with molecular-scale disorder. She combines traditional simul
 ation techniques with AI/ML to investigate disordered materials ranging fr
 om amorphous graphene to synthetic biological sequences.\n
DTSTART:20240924T160000Z
DTEND:20240924T170000Z
SUMMARY:Event QLS Seminar Series - Yelena Simine
URL:/qls/channels/event/event-qls-seminar-series-yelen
 a-simine-359776
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