Code that supported a publication
Pre-release
Pre-release
We hereby publish the code in the current state, with which we performed experiments for the following publication:
Chen, Y., Krämer, A., Charron, N., Husic, B. E., Clementi, C. and Noé, F. Machine Learning Implicit Solvation for Molecular Dynamics (submitted to J. Chem. Phys.)
Note that the code is sill in an experimental state and the APIs are subject to changes. A detailed documentation is absent at this point, but we are glad to offer necessary help for repeating the experiments in the above mentioned publication upon a reasonable request to the authors.