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20112026
most citedFast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

2.4k citations · 6k across the 21 of their papers we have counts for

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physics.chem-ph2019

Exploring Chemical Compound Space with Quantum-Based Machine Learning

O. Anatole von Lilienfeld, Klaus-Robert Müller, Alexandre Tkatchenko

Rational design of compounds with specific properties requires conceptual understanding and fast evaluation of molecular properties throughout chemical compound space (CCS) -- the…