239 citations · 444 across the 5 of their papers we have counts for
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physics.chem-ph2018
Molecular Transformer - A Model for Uncertainty-Calibrated Chemical Reaction Prediction
Philippe Schwaller, Teodoro Laino, Théophile Gaudin +3
Organic synthesis is one of the key stumbling blocks in medicinal chemistry. A necessary yet unsolved step in planning synthesis is solving the forward problem: given reactants and…
physics.chem-ph2017★ 182 cited
Underscreening in concentrated electrolytes
Alpha A. Lee, Carla Perez-Martinez, Alexander M. Smith +1
Screening of a surface charge by electrolyte and the resulting interaction energy between charged objects is of fundamental importance in scenarios from bio-molecular interactions…