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RetroTransformDB - a dataset of transforms (retrosynthetic reactions)
Avramova, Svetlana;
Kochev, Nikolay;
Angelov, Plamen
Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables
Bannigan, Pauric;
Bao, Zeqing;
Hickman, Riley John;
Aldeghi, Matteo;
Häse, Florian;
Aspuru-Guzik, Alán;
Allen, Christine
DECIMER - Hand-drawn molecule images dataset
Brinkhaus, Henning Otto;
Zielesny, Achim;
Steinbeck, Christoph;
Rajan, Kohulan
QM7-X: A comprehensive dataset of quantum-mechanical properties spanning the chemical space of small organic molecules
Hoja, Johannes;
Medrano Sandonas, Leonardo;
Ernst, Brian;
Vazquez-Mayagoitia, Alvaro;
DiStasio Jr., Robert A.;
Tkatchenko, Alexandre
The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules
Keller-Rudek, Hannelore;
Moortgat, Geert K.;
Sander, Rolf;
Sörensen, Rüdiger
ChemTastesDB: A Curated Database of Molecular Tastants
Rojas, Cristian;
Ballabio, Davide;
Pacheco Sarmiento, Karen;
Pacheco Jaramillo, Elisa;
Mendoza, Mateo;
García, Fernando
IUPAC Dissociation-Constants: v1.0
Zheng, Jonathan
Foundry - Approaching QMC quality energetics throughout chemical space using scalable quantum machine learning
Huang, Bing;
von Lilienfeld, O.;
Krogel, Jaron T;
Benali, Anouar
Dataset: Datasets and Machine Learning Models for Accurate Estimates of Solvation Energy in Multiple Solvents
Ward, Logan;
Dandu, Naveen;
Blaiszik, Ben;
Narayanan, Badri;
Assary, Rajeev S.;
Redfern, Paul C.;
Foster, Ian;
Curtiss, Larry A.