357 citations · 1.2k across the 18 of their papers we have counts for
18 papers
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Manifold Learning in Atomistic Simulations: A Conceptual Review
Jakub Rydzewski, Ming Chen, Omar Valsson
Analyzing large volumes of high-dimensional data requires dimensionality reduction: finding meaningful low-dimensional structures hidden in their high-dimensional observations. Suc…
Sampling Rare Event Energy Landscapes via Birth-Death Augmented Dynamics
Benjamin Pampel, Simon Holbach, Lisa Hartung +1
A common problem that affects simulations of complex systems within the computational physics and chemistry communities is the so-called sampling problem or rare event problem wher…
Reweighted Manifold Learning of Collective Variables from Enhanced Sampling Simulations
Jakub Rydzewski, Ming Chen, Tushar K. Ghosh +1
Enhanced sampling methods are indispensable in computational physics and chemistry, where atomistic simulations cannot exhaustively sample the high-dimensional configuration space…
Shared Metadata for Data-Centric Materials Science
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau +32
The expansive production of data in materials science, their widespread sharing and repurposing requires educated support and stewardship. In order to ensure that this need helps r…
Improving the Efficiency of Variationally Enhanced Sampling with Wavelet-Based Bias Potentials
Benjamin Pampel, Omar Valsson
Collective variable-based enhanced sampling methods are routinely used on systems with metastable states, where high free energy barriers impede proper sampling of the free energy…