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0111 · Mar 201819922001200920172026
3 results for femtosecond

Generative models accelerate molecular dynamics by four orders of magnitude.

problem Femtosecond time steps limit access to slow molecular processes.
method Deep generative modeling framework that accelerates sampling.
result Quantitative characterization of equilibrium ensembles and dynamical relaxation processes.

Ultra-short laser pulses with femtosecond to attosecond pulse duration are the shortest systematic events humans can create. Characterization (amplitude and phase) of these pulses is a key ingredient in ultrafast science, e.g., exploring chemical reactions and electronic phase transitions. Here, we propose and demonstr…

2018-03-15abs ↗pdf ↗

Timewarp accelerates molecular dynamics by learning to simulate long timescales.

problem Efficiently simulating long timescales in molecular dynamics.
method Uses a normalizing flow to learn large time steps in Markov chain Monte Carlo.
result Generalizes to unseen small peptides, accelerating sampling.