Project ID: plumID:25.030
Name: Committor Regularization
Archive: https://github.com/mme-ucl/NNucleate/raw/main/examples/CR_paper_inputs_all.zip
Category: methods
Keywords: metadynamics, enhanced sampling, mlcvs, committor, machine learning
PLUMED version: 2.5.2
Contributor: Florian Dietrich
Submitted on: 17 Nov 2025
Publication: F. Dietrich, M. Bellucci, M. Salvalaglio, Committor-Regularized Learning of Differentiable Collective Variables from Non-Differentiable Structural Descriptors (2025)
PLUMED input files
| File | Compatible with |
|---|---|
| plumed_mtd.dat |   |
| plumed_pulling.dat | |
Last tested: 17 Nov 2025, 13:53:08
Project description and instructions
The simulations run with lammps (input file lmp_in) and use the plumed fork PyCV, requiring the PYTHONCV keyword. The GNNs run using a cythonized version of the neighbourlist algorithm implemented in MDTraj which can be compiled using the files provided here.
Click here to open manual pages for actions used in this project.
Submission history
[v1] 17 Nov 2025: original submission
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