release¶
Description¶
Deep Reinforcement Learning for de-novo Drug Design
Environment Modules¶
Run module spider release to find out what environment modules are available for this application.
Environment Variables¶
- HPC_RELEASE_DIR - installation directory
- HPC_RELEASE_BIN - executable directory
Citation¶
If you publish research that uses release you have to cite it as follows:
Mariya Popova, Olexandr Isayev, Alexander Tropsha. Deep Reinforcement Learning for de-novo Drug Design. Science Advances, 2018, Vol. 4, no. 7, eaap7885. https://doi.org/10.1126/sciadv.aap7885
Categories¶
molecular_dynamics, machine_learning