71 citations · 177 across the 12 of their papers we have counts for
14 papers
Langevin-Informed Transfer Learning: Replacing Target Samples by Black-Box Feedback
Vladimir R. Kostic, Karim Lounici, Hélène Halconruy +3
Many scientific and machine learning systems, from molecular dynamics to diffusion models and beyond, are governed by stochastic dynamics with low-dimensional structure, evolving o…
Let's Stalk About Membranes: Committor-Based Enhanced Sampling of Stalk Formation
Giorgia Rossi, Enrico Trizio, Davide Bochicchio +2
Membrane fusion is essential for cellular communication and function, and understanding how two lipid bilayers merge is key to informing therapeutic strategies. Functionalized nano…
Ceci n'est pas un committor, yet it samples like one: efficient sampling via approximated committor functions
Enrico Trizio, Giorgia Rossi, Michele Parrinello
Atomistic simulations are widely used to investigate reactive processes but are often limited by the rare event problem due to kinetic bottlenecks. We recently introduced an enhanc…
Committors without Descriptors
Peilin Kang, Jintu Zhang, Enrico Trizio +2
The study of rare events is one of the major challenges in atomistic simulations, and several enhanced sampling methods towards its solution have been proposed. Recently, it has be…
The seeds of the future are in the present: A blind exploration of metastable states
Timothée Devergne, Vladimir Kostic, Massimiliano Pontil +1
In this work, we present a novel type of molecular dynamics simulation that aims at discovering, in a blind way, new metastable states. Using only data coming from an initial unbia…
Weighted Active Space Protocol for Multireference Machine-Learned Potentials
Aniruddha Seal, Simone Perego, Matthew R. Hennefarth +5
Multireference methods such as multiconfiguration pair-density functional theory (MC-PDFT) offer an effective means of capturing electronic correlation in systems with significant…
Fast and Fourier Features for Transfer Learning of Interatomic Potentials
Pietro Novelli, Giacomo Meanti, Pedro J. Buigues +4
Training machine learning interatomic potentials that are both computationally and data-efficient is a key challenge for enabling their routine use in atomistic simulations. To thi…
The role of fluctuations in the nucleation process
Yuanpeng Deng, Peilin Kang, Xiang Xu +2
The emergence upon cooling of an ordered solid phase from a liquid is a remarkable example of self-assembly, which has also major practical relevance. Here, we use a recently devel…
Everything everywhere all at once: a probability-based enhanced sampling approach to rare events
Enrico Trizio, Peilin Kang, Michele Parrinello
The problem of studying rare events is central to many areas of computer simulations. In a recent paper [Kang, P., et al., Nat. Comput. Sci. 4, 451-460, 2024], we have shown that a…
Descriptors-free Collective Variables From Geometric Graph Neural Networks
Jintu Zhang, Luigi Bonati, Enrico Trizio +4
Enhanced sampling simulations make the computational study of rare events feasible. A large family of such methods crucially depends on the definition of some collective variables…
From Biased to Unbiased Dynamics: An Infinitesimal Generator Approach
Timothée Devergne, Vladimir Kostic, Michele Parrinello +1
We investigate learning the eigenfunctions of evolution operators for time-reversal invariant stochastic processes, a prime example being the Langevin equation used in molecular dy…
Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble
Peilin Kang, Enrico Trizio, Michele Parrinello
Determining the kinetic bottlenecks that make transitions between metastable states difficult is key to understanding important physical problems like crystallization, chemical rea…
Intramolecular and water mediated tautomerism of solvated glycine
Pengchao Zhang, Axel Tosello Gardini, Xuefei Xu +1
The understanding of prototropic tautomerism in water and the characterization of solvent effects on protomeric equilibrium pose significant challenges. Using molecular dynamics si…
Structure and polymerization of liquid sulfur across the -transition
Manyi Yang, Enrico Trizio, Michele Parrinello
The anomalous -transition of liquid sulfur, which is supposed to be related to the transformation of eight-membered sulfur rings into long polymeric chains, has attracted consid…