37 citations · 72 across the 9 of their papers we have counts for
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cs.LG2024
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…
cond-mat.stat-mech2024★ 1 cited
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…