227 citations · 492 across the 6 of their papers we have counts for
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q-bio.QM2020★ 16 cited
Message Passing Networks for Molecules with Tetrahedral Chirality
Lagnajit Pattanaik, Octavian-Eugen Ganea, Ian Coley +3
Molecules with identical graph connectivity can exhibit different physical and biological properties if they exhibit stereochemistry-a spatial structural characteristic. However, m…
physics.chem-ph2020★ 192 cited
Transfer learning for solvation free energies: from quantum chemistry to experiments
Florence H. Vermeire, William H. Green
Data scarcity, bias, and experimental noise are all frequently encountered problems in the application of deep learning to chemical and material science disciplines. Transfer learn…