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DTSTAMP:20260424T181739Z
UID:64fac9254c4a5370358490@ist.ac.at
DTSTART:20231005T110000
DTEND:20231005T120000
DESCRIPTION:Speaker: Roberto Covino\nhosted by Andela Saric\nAbstract: Mole
 cular self-organization driven by concerted many-body interactions produce
 s the ordered structures that define both inanimate and living matter. Und
 erstanding the physical mechanisms that govern the formation of molecular 
 complexes is key to controlling the assembly of nanomachines and new mater
 ials.Physics-based simulations and single-molecule experiments offer the u
 nprecedented possibility to reveal mechanisms of molecular self-organizati
 on in high resolution. However\, outstanding limitations remain. Computati
 onal intelligence is an emergent field that integrates multi-scale simulat
 ions\, high-performance computing\, and machine learning\, which promises 
 to overcome fundamental challenges.In the first part of my talk\, I will p
 resent an integration of machine learning and molecular dynamics simulatio
 ns to learn complex molecular mechanisms. The framework learns how to opti
 mally sample infrequent and stochastic molecular reorganizations. Using in
 terpretable machine learning\, we distill simplified quantitative models t
 hat reveal mechanistic insight in a human-understandable form.In the secon
 d part of my talk\, I will discuss how simulation-based inference\, which 
 integrates physics-based simulators and AI\, allows us to connect mechanis
 tic models with experimental observations in a principled way. I will intr
 oduce cryoSBI\, a computational framework that builds on probabilistic dee
 p learning and neural density estimation to make Bayesian inferences of mo
 lecular configurations from cryo-electron microscopy data.In conclusion\, 
 integrating physics-based models and AI provides a powerful way to extract
  accurate quantitative information from simulations and biophysical experi
 ments.
LOCATION:Office Bldg West / Ground floor / Heinzel Seminar Room (I21.EG.101
 )\, ISTA
ORGANIZER:cpetz@ist.ac.at
SUMMARY:Roberto Covino: Investigating mechanisms of biomolecular self-organ
 ization with computational intelligence
URL:https://talks-calendar.ista.ac.at/events/4444
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