plainerman/Variational-Doob
Lagrangian formulation of Doob's h-transform allowing for efficient rare event sampling
This tool helps computational chemists and molecular modelers efficiently simulate how molecular systems transition between different stable states. It takes a description of a molecular system and its initial/final states, then outputs realistic transition paths. Researchers studying reaction mechanisms or protein folding would find this useful for understanding rare events.
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Use this if you need to generate many accurate transition paths for molecular systems, especially when those transitions are rare and hard to observe with standard simulations.
Not ideal if you are only interested in the stable states themselves, or if your molecular system's transitions are frequent and easily captured by conventional simulation methods.
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Jupyter Notebook
License
MIT
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Last pushed
Mar 26, 2025
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