Search Results for author:
Found 5 papers, 1 papers with code
Molecular Latent Space Simulators
Small integration time steps limit molecular dynamics (MD) simulations to millisecond time scales.
Discovery of Self-Assembling $π$-Conjugated Peptides by Active Learning-Directed Coarse-Grained Molecular Simulation
Electronically-active organic molecules have demonstrated great promise as novel soft materials for energy harvesting and transport.
High-resolution Markov state models for the dynamics of Trp-cage miniprotein constructed over slow folding modes identified by state-free reversible VAMPnets
State-free reversible VAMPnets (SRVs) are a neural network-based framework capable of learning the leading eigenfunctions of the transfer operator of a dynamical system from trajectory data.
Capabilities and Limitations of Time-lagged Autoencoders for Slow Mode Discovery in Dynamical Systems
We also compare the TAE results with those obtained using state-free reversible VAMPnets (SRVs) as a variational-based neural network approach for slow modes discovery, and show that SRVs can correctly discover slow modes where TAEs fail.
Nonlinear Discovery of Slow Molecular Modes using State-Free Reversible VAMPnets
The success of enhanced sampling molecular simulations that accelerate along collective variables (CVs) is predicated on the availability of variables coincident with the slow collective motions governing the long-time conformational dynamics of a system.
