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The MPI-Mainz UV/VIS Spectral Atlas of Gaseous Molecules

Keller-Rudek, Hannelore; Moortgat, Geert K.; Sander, Rolf; Sörensen, Rüdiger
Organizations: MDF Open
DOI: 10.18126/x2vw-dqx6
Year: 2023

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

Polykovskiy, Daniil; Zhebrak, Alexander; Sanchez-Lengeling, Benjamin; Golovanov, Sergey; Tatanov, Oktai; Belyaev, Stanislav; Kurbanov, Rauf; Artamonov, Aleksey; Aladinskiy, Vladimir; Veselov, Mark; Kadurin, Artur; Johansson, Simon; Chen, Hongming; Nikolenko, Sergey; Aspuru-Guzik, Alan; Zhavoronkov, Alex
Organizations: Foundry
DOI: 10.18126/rp13-3k3h
Year: 2022

Foundry - Approaching QMC quality energetics throughout chemical space using scalable quantum machine learning

Huang, Bing; von Lilienfeld, O.; Krogel, Jaron T; Benali, Anouar
Organizations: Foundry
DOI: 10.18126/wg30-95z0
Year: 2022

GEOM with Hessians

Axelrod, Simon; Gómez-Bombarelli, Rafael
Organizations: MDF Open
DOI: 10.18126/xm9b-ghae
Year: 2022

G4MP2-GDB9 Database

Narayanan, Badri; Redfern, Paul; Ward, Logan; Blaiszik, Ben; Foster, Ian; Assary, Rajeev S.; Curtiss, Larry
Organizations: CHiMaD
DOI: 10.18126/M23P9G
Year: 2019