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physics.chem-ph2023
Machine learning of microscopic structure-dynamics relationships in complex molecular systems
Martina Crippa, Annalisa Cardellini, Matteo Cioni +2
In many complex molecular systems, the macroscopic ensemble's properties are controlled by microscopic dynamic events (or fluctuations) that are often difficult to detect via patte…
physics.chem-ph2023★ 25 cited
TimeSOAP: Tracking high-dimensional fluctuations in complex molecular systems via time-variations of SOAP spectra
Cristina Caruso, Annalisa Cardellini, Martina Crippa +2
Many molecular systems and physical phenomena are controlled by local fluctuations and microscopic dynamical rearrangements of the constitutive interacting units that are often dif…