101 citations · 173 across the 14 of their papers we have counts for
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Learning Mappings between Equilibrium States of Liquid Systems Using Normalizing Flows
Alessandro Coretti, Sebastian Falkner, Phillip Geissler +1
Generative models are a promising tool to address the sampling problem in multi-body and condensed-matter systems in the framework of statistical mechanics. In this work, we show t…
Conditioning Normalizing Flows for Rare Event Sampling
Sebastian Falkner, Alessandro Coretti, Salvatore Romano +2
Understanding the dynamics of complex molecular processes is often linked to the study of infrequent transitions between long-lived stable states. The standard approach to the samp…
Mass-Zero constrained dynamics for simulations based on orbital-free density functional theory
Alessandro Coretti, Taylor J. Baird, Rodolphe Vuilleumier +1
A new algorithm for efficient and fully time-reversible integration of first-principles molecular dynamics based on orbital-free density functional theory (OFDFT) is presented. The…