moses¶

Description¶

Molecular Sets (MOSES), a benchmarking platform to support research on machine learning for drug discovery. MOSES implements several popular molecular generation models and provides a set of metrics to evaluate the quality and diversity of generated molecules.

Environment Modules¶

Run module spider moses to find out what environment modules are available for this application.

Environment Variables¶

HPC_MOSES_DIR - installation directory
HPC_MOSES_BIN - executable directory

Citation¶

If you publish research that uses moses you have to cite it as follows:

10.3389/fphar.2020.565644,

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models, Polykovskiy, Daniil and Zhebrak, Alexander and Sanchez-Lengeling, Benjamin and Golovanov, Sergey and Tatanov, Oktai and Belyaev, Stanislav and Kurbanov, Rauf and Artamonov, Aleksey and Aladinskiy, Vladimir and Veselov, Mark and Kadurin, Artur and Johansson, Simon and  Chen, Hongming and Nikolenko, Sergey and Aspuru-Guzik, Alan and Zhavoronkov, Alex,

Frontiers in Pharmacology, 2020<!-- END INCLUDE -->

Categories¶

machine learning, data science