275 citations · 503 across the 14 of their papers we have counts for
3 papers · 1 filter
PLUMED Tutorials: a collaborative, community-driven learning ecosystem
Gareth A. Tribello, Massimiliano Bonomi, Giovanni Bussi +60
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific p…
Selecting Interpretability Techniques for Healthcare Machine Learning models
Daniel Sierra-Botero, Ana Molina-Taborda, Mario S. Valdés-Tresanco +4
In healthcare there is a pursuit for employing interpretable algorithms to assist healthcare professionals in several decision scenarios. Following the Predictive, Descriptive and…
Active learning of Boltzmann samplers and potential energies with quantum mechanical accuracy
Ana Molina-Taborda, Pilar Cossio, Olga Lopez-Acevedo +1
Extracting consistent statistics between relevant free-energy minima of a molecular system is essential for physics, chemistry and biology. Molecular dynamics (MD) simulations can…