Learning Implicit Bias in Generative Spaces for Accelerating Protein Dynamics Emulation

arXiv:2606.01833v1 Announce Type: new Abstract: Generative emulators of protein dynamics produce plausible trajectories at a fraction of the cost of molecular dynamics, but they inherit their training distribution and tend to revisit known states rather than reach rare ones under long-horizon extrapolation. Inspired by classical enhanced sampling, we introduce an implicit, history-dependent bias in the generative space of a pretrained emulator. Specifically, a history-aware score estimator augments the frozen emulator with a distance-weighted bias that steers reverse-time sampling away from pr

Source: arXiv cs.LG — read the full report at the original publisher.

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