Leonardo Medrano Sandonas

Biomolecular dynamics with machine-learned quantum-mechanical force fields trained on diverse chemical fragments

Oliver T. Unke, Martin Stöhr, Stefan Ganscha et al. · Science Advances · 2024 · 112 citations · Full text

Natural Sciences, Chemistry, Physics +14

Anisotropic Thermoelectric Response in Two-Dimensional Puckered Structures

Leonardo Medrano Sandonas, David Teich, Rafael Gutiérrez et al. · The Journal of Physical Chemistry C · 2016 · 100 citations

Natural Sciences, Materials Science, Physics +17

Accurate Many-Body Repulsive Potentials for Density-Functional Tight Binding from Deep Tensor Neural Networks

Martin Stöhr, Leonardo Medrano Sandonas, Alexandre Tkatchenko · Open Repository and Bibliography (University of Luxembourg) · 2020 · 99 citations · Full text

Natural Sciences, Chemistry, Physics +17

Equivariant Graph Neural Networks for Toxicity Prediction

Julian Cremer, Leonardo Medrano Sandonas, Alexandre Tkatchenko et al. · Chemical Research in Toxicology · 2023 · 55 citations · Full text

Pharmacy, Chemistry, Toxicology +17

Molecular Simulations with a Pretrained Neural Network and Universal Pairwise Force Fields

Adil Kabylda, J. Thorben Frank, Sergio Suarez Dou et al. · Journal of the American Chemical Society · 2025 · 49 citations · Full text

Natural Sciences, Biophysics, Chemistry +17