BEGIN:VCALENDAR VERSION:2.0 PRODID:-//132.216.98.100//NONSGML kigkonsult.se iCalcreator 2.20.4// BEGIN:VEVENT UID:20250805T045026EDT-1815ACVhkw@132.216.98.100 DTSTAMP:20250805T085026Z DESCRIPTION:Abstract:\n\nAmorphous materials form a vast\, yet vastly under utilized\, class of materials. Computational methods help in making some s ense of properties in such materials\, but for the most part\, the reach o f computational methods remains limited due to dramatically unfavorable sc aling with simulation size. In this talk\, I will explain how we use gener ative machine learning to extend nanoscale simulations into the mesoscale for amorphous materials\, achieving linear scaling with system size. I wil l make the case for the physicality of the generated structures and discus s some potential applications using amorphous graphene and water as exampl es. To conclude the talk\, I will switch to biological ‘disordered materia ls’ and discuss our approach to computational design of single-stranded DN A electrochemical sensors by means of machine learning\, molecular dynamic s simulations using ‘E2EDNA’\, and\, surprisingly enough\, the gzip compre ssion algorithm.\n\n \n\nBio:\n\nLena Simine (ɬÀï·¬) is an Assistant Prof essor in the Chemistry department at ɬÀï·¬. She earned her PhD from the Chemical Physics Theory Group at the University of Toronto in 20 15 and did her postdoctoral work at Rice University. She started an indepe ndent research group at ɬÀï·¬ in 2019. Her expertise is in modeling nano- to mesoscale systems with molecular-scale disorder. She combines traditio nal simulation techniques with AI/ML to investigate disordered materials r anging from amorphous graphene to synthetic biological sequences.\n DTSTART:20241203T180000Z DTEND:20241203T193000Z LOCATION:OM 10\, Maass Chemistry Building\, CA\, QC\, Montreal\, H3A 0B8\, 801 rue Sherbrooke Ouest SUMMARY:Chemical Society Seminar: Lena Simine- New Approaches to Computatio nal Simulation of Amorphous Materials URL:/chemistry/channels/event/chemical-society-seminar -lena-simine-new-approaches-computational-simulation-amorphous-materials-3 58420 END:VEVENT END:VCALENDAR