CMSP Seminar (Atomistic Simulation Seminar Series) 3 July, 11:00hrs, by Luigi Bonati

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 3 July 2024, 11:00 hrs*
*/Luigi Stasi Seminar Room (Leonardo Building, first floor)/*/
/
/Zoom registration link: 
https://zoom.us/meeting/register/tJEtd-uorTguGNEwLv26w1temkW743JcMnSk<https://zoom.us/meeting/register/tJIoc-qoqD4vEtEfD_0unPiCeW3yLn6AmKfQ>
<https://zoom.us/meeting/register/tJEtd-uorTguGNEwLv26w1temkW743JcMnSk> /

Speaker:*  Luigi Bonati * (Italian Institute of Technology)

Title: *Machine learning & enhanced sampling: a synergistic interplay*

Abstract:

Machine learning (ML) and enhanced sampling methods can be combined in 
different ways to successfully study rare events. On the one hand, 
advanced sampling methodologies allow us to construct machine learning 
potentials for reactive processes by collecting all relevant 
configurations for training datasets.^1 On the other, we can use ML 
techniques to learn collective variables in a data-driven manner, ^2 as 
well as to enhance the sampling of quantum-mechanical observables. These 
methodological advances enable ab initio-quality MD simulations of rare 
events for systems of realistic size and on long timescales. A revealing 
example from heterogeneous catalysis is the dynamics of iron surfaces at 
high temperatures and its influence on nitrogen decomposition.^3

/^[1] //Cat. Today, 387, 143-149, 2022/
/^[2] //JCP 159, 014801 2023/
/^[3] //PNAS, 120(50), 2023/


http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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