ConfSolv: Prediction of solute conformer free energies across a range of solvents by Pattanaik, Lagnajit, Menon, Angiras, Settels, Volker, Spiekermann, Kevin A., Tan, Zipei, Vermeire, Florence, Sandfort, Frederik, Eiden, Philipp, Green Jr, William H

Get full text

Analyzing Learned Molecular Representations for Property Prediction by Yang, Kevin, Swanson, Kyle, Jin, Wengong, Coley, Connor, Eiden, Philipp, Gao, Hua, Guzman-Perez, Angel, Hopper, Timothy, Kelley, Brian, Mathea, Miriam, Palmer, Andrew, Settels, Volker, Jaakkola, Tommi, Jensen, Klavs, Barzilay, Regina

Get full text