Luigi Bonati

icon indicating a website link https://luigibonati.github.io/

icon company Italian Institute of Technology (IIT) icon location Genoa, Italy icon location Researcher Atomistic Simulations, IIT, Genoa, Italy >> Machine learning for enhanced sampling simulations <<

Results 6 comments of Luigi Bonati

Interpretability module: sparse linear models via LASSO

I have put everything into a new `explain` submodule, containing sensitivity analysis and sparse models will merge it soon

Issues in reduced rank algorithm for TICA

> if the rank is equal to the number of features (or larger) it should fall back to least_squares, however, I think that as it is written now it just...

Issues in reduced rank algorithm for TICA

@Pietronvll I merged the lightning branch into main since we plan to make a release later today. if you open a pull request target the main branch, thanks!

Issues in reduced rank algorithm for TICA

Since this has not been fixed I removed this feature from the main branch and put it into a separate `reduced_rank` branch. then we can open a pull request to...

PYTORCH_MODEL with CUDA 11.2

Hi Alex, can you attach the configure log files in the two cases? Furthermore, which LibTorch versions did you try? In principle, there should not be compatibility issues besides cluster...

Getting the CV's functional form

Hi, The functional form of the MLCVs such as DeepTICA is expressed as a composition of several linear and non-linear functions in the form of a neural network. While you...