2.3k citations · 16.8k across the 81 of their papers we have counts for
3 papers · 2 filters
Machine Learning of Accurate Energy-Conserving Molecular Force Fields
Stefan Chmiela, Alexandre Tkatchenko, Huziel E. Sauceda +3
Using conservation of energy - a fundamental property of closed classical and quantum mechanical systems - we develop an efficient gradient-domain machine learning (GDML) approach…
Quantum-Chemical Insights from Deep Tensor Neural Networks
Kristof T. Schütt, Farhad Arbabzadah, Stefan Chmiela +2
Learning from data has led to paradigm shifts in a multitude of disciplines, including web, text, and image search, speech recognition, as well as bioinformatics. Can machine learn…
Quantum Tunneling of Thermal Protons Through Pristine Graphene
Igor Poltavsky, Limin Zheng, Majid Mortazavi +1
Atomically thin two-dimensional materials such as graphene and hexagonal boron nitride have recently been found to exhibit appreciable permeability to thermal protons, making these…