249 citations · 928 across the 13 of their papers we have counts for
4 papers · 1 filter
PySAGES: flexible, advanced sampling methods accelerated with GPUs
Pablo F. Zubieta Rico, Ludwig Schneider, Gustavo R. Pérez-Lemus +11
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced…
Reconstruction of Protein Structures from Single-Molecule Time Series
Maximilian Topel, Andrew L. Ferguson
Single-molecule experimental techniques track the real-time dynamics of molecules by recording a small number of experimental observables. Following these observables provides a co…
Molecular Latent Space Simulators
Hythem Sidky, Wei Chen, Andrew L. Ferguson
Small integration time steps limit molecular dynamics (MD) simulations to millisecond time scales. Markov state models (MSMs) and equation-free approaches learn low-dimensional kin…
Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems
Paraskevi Gkeka, Gabriel Stoltz, Amir Barati Farimani +14
Machine learning encompasses a set of tools and algorithms which are now becoming popular in almost all scientific and technological fields. This is true for molecular dynamics as…