2 citations · 4 across the 11 of their papers we have counts for
3 papers · 1 filter
Using pretrained graph neural networks with token mixers as geometric featurizers for conformational dynamics
Zihan Pengmei, Chatipat Lorpaiboon, Spencer C. Guo +2
Identifying informative low-dimensional features that characterize dynamics in molecular simulations remains a challenge, often requiring extensive manual tuning and system-specifi…
Sampling parameters of ordinary differential equations with Langevin dynamics that satisfy constraints
Chris Chi, Jonathan Weare, Aaron R. Dinner
Fitting models to data to obtain distributions of consistent parameter values is important for uncertainty quantification, model comparison, and prediction. Standard Markov chain M…
BAD-NEUS: Rapidly converging trajectory stratification
John Strahan, Chatipat Lorpaiboon, Jonathan Weare +1
An issue for molecular dynamics simulations is that events of interest often involve timescales that are much longer than the simulation time step, which is set by the fastest time…