I work on methods for quantifying (and hopefully reducing!) sources of predictive uncertainty in molecular simulation. My main projects revolve around:
measuring the sampling bias introduced by the possible procedures for discretizing the equations of motion, so we can identify procedures that introduce minimal bias,
quantifying parameter uncertainty in molecular models, so we can propagate that uncertainty into predictions, and
statistically compressing the long-timescale behavior of biomolecules from molecular dynamics trajectories, so we can make efficient use of finite simulation resources.