With the proper setup and guidance, you can have Claude Code, Codex, Posit Assistant, and other coding agents writing R code ...

PyBADS is a Python implementation of the Bayesian Adaptive Direct Search (BADS) algorithm for solving difficult and mildly expensive optimization problems, originally implemented in MATLAB. BADS has ...

Data-centric science has been identified as the 4th paradigm of scientific research. We observe that the novelty introduced by this paradigm is twofold. First, the creation of large, interconnected ...

This repository is kept as supporting material for the manuscript, but it is no longer updated. Check out the mlcolvar library for data-driven CVs, where you can find up-to-date tutorials and examples ...

Molecular dynamics (MD) simulations have become an important tool for characterizing the mechanisms underlying complex processes, interpreting experimental measurements and predicting the behavior of ...