A software for the implementation of parallel genetic algorithms is presented in this article. The underlying genetic algorithm is aimed to locate the global minimum of a multidimensional function ins
PDBbind v.2013 core set manually curated to optimize the hydrogen bond network considering protein and ligand protonation states. The description of this dataset preparation is published in the follow
Weakly bound systems present a difficult problem for conventional atom-centred basis sets due to large separations, necessitating the use of large, computationally expensive bases. This can be remedie
A dataset that consists of the reinforcement learning experiments used in my thesis. There are 5 main subdirectories. Each subdirectory consists of scripts, data, jupyter notebooks and plots for the c
