2.3k citations · 16.8k across the 81 of their papers we have counts for
7 papers · 1 filter
SchNet - a deep learning architecture for molecules and materials
Kristof T. Schütt, Huziel E. Sauceda, Pieter-Jan Kindermans +2
Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in ch…
Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning
Tristan Bereau, Robert A. DiStasio, Alexandre Tkatchenko +1
Classical intermolecular potentials typically require an extensive parametrization procedure for any new compound considered. To do away with prior parametrization, we propose a co…
SchNet: A continuous-filter convolutional neural network for modeling quantum interactions
Kristof T. Schütt, Pieter-Jan Kindermans, Huziel E. Sauceda +3
Deep learning has the potential to revolutionize quantum chemistry as it is ideally suited to learn representations for structured data and speed up the exploration of chemical spa…
Properties of the water to boron nitride interaction: from zero to two dimensions with benchmark accuracy
Yasmine S. Al-Hamdani, Mariana Rossi, Dario Alfè +8
Molecular adsorption on surfaces plays an important part in catalysis, corrosion, desalination, and various other processes that are relevant to industry and in nature. As a comple…
Physical Adsorption at the Nanoscale: Towards Controllable Scaling of the Substrate-Adsorbate van der Waals Interaction
Alberto Ambrosetti, Pier Luigi Silvestrelli, Alexandre Tkatchenko
The Lifshitz-Zaremba-Kohn (LZK) theory is commonly considered as the correct large-distance limit for the van der Waals (vdW) interaction of adsorbates (atoms, molecules, or nanopa…
Negative thermal expansion and metallophilicity in Cu[Co(CN)]
Adam F. Sapnik, Xiaofei Liu, Hanna L. B. Boström +5
We report the synthesis and structural characterisation of the molecular framework copper(I) hexacyanocobaltate(III), Cu[Co(CN)], which we find to be isostructural to H…