28 citations · 118 across the 8 of their papers we have counts for
8 papers
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…
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…
Detecting dynamic domains and local fluctuations in complex molecular systems via timelapse neighbors shuffling
Martina Crippa, Annalisa Cardellini, Cristina Caruso +1
Many complex molecular systems owe their properties to local dynamic rearrangements or fluctuations that, despite the rise of machine learning (ML) and sophisticated structural des…
Innate Dynamics and Identity Crisis of a Metal Surface Unveiled by Machine Learning of Atomic Environments
Matteo Cioni, Daniela Polino, Daniele Rapetti +3
Metals are traditionally considered hard matter. However, it is well known that their atomic lattices may become dynamic and undergo reconfigurations even well-below the melting te…
Classifying soft self-assembled materials via unsupervised machine learning of defects
Andrea Gardin, Claudio Perego, Giovanni Doni +1
Unlike molecular crystals, soft self-assembled fibres, micelles, vesicles, etc., exhibit a certain order in the arrangement of their constitutive monomers, but also high structural…
Ephemeral ice-like local environments in classical rigid models of liquid water
Riccardo Capelli, Francesco Muniz-Miranda, Giovanni M. Pavan
Despite great efforts over the past 50 years, the simulation of water still presents significant challenges and open questions. At room temperature and pressure, the collective mol…
Automatic Multi-Objective Optimization of Coarse-Grained Lipid Force Fields Using SwarmCG
Charly Empereur-mot, Riccardo Capelli, Mattia Perrone +3
The development of coarse-grained (CG) molecular models typically requires a time-consuming iterative tuning of parameters in order to have the approximated CG models behaving corr…
Accelerated Atomistic Simulations of a Supramolecular Polymer in Water
Davide Bochicchio, Giovanni M. Pavan
All-atom molecular dynamics has been recently proven a useful tool for the study of supramolecular polymers. While the high resolution offered by the atomistic models may allow for…