Machine learning in catalysis

Development and Validation of a Deep Learning Algorithm for Detection of Diabetic Retinopathy in Retinal Fundus Photographs

Varun Gulshan, Lily Peng, Marc Coram et al. · JAMA · 2016 · 7.5K citations

Computing, Computer Science, Ophthalmology +17

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

Albert P. Bartók, M. C. Payne, Risi Kondor et al. · Physical Review Letters · 2010 · 3.1K citations · Full text

Natural Sciences, Chemistry, Physics +17

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

ACS Central Science · 2018 · 3K citations · Full text

Natural Sciences, Chemistry, Computational Chemistry +16

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

Rafael Gómez‐Bombarelli, Jennifer N. Wei, David Duvenaud et al. · Cambridge University Engineering Department Publications Database · 2018 · 2K citations · Full text

Pharmacy, Chemistry, Computational Chemistry +16

Bypassing the Kohn-Sham Equations with Machine Learning

MPG.PuRe (Max Planck Society) · 2017 · 630 citations · Full text

Natural Sciences, Chemistry, Physics +16