Alchemical free energy calculations typically rely on intermediate states to bridge between the relevant phase spaces of the two end states. These intermediate states are usually created by mixing the energies or parameters of the end states according to a coupling parameter λ. The choice of the procedure has a strong impact on the energy calculations considering five benchmark systems. The first two systems (charge inversion and cavity creation in a dipolar solvent) demonstrate the use of λ-EDS as an alternative coupling scheme in the context of thermodynamic integration (TI). The three other systems (change of bond length, change of dihedral angles, and cavity creation in water) investigate the efficiency and optimal choice of parameters in the context of free energy perturbation (FEP) and Bennett's acceptance ratio (BAR). It is shown that λ-EDS allows larger steps along the alchemical pathway than conventional intermediate states.

Radio surveys are widely used to study active galactic nuclei. Radio interferometric observations typically trade-off surface brightness sensitivity for angular resolution. Hence, observations using a wide range of baseline lengths are required to recover both bright small-scale structures and diffuse extended emission. We investigate if generative adversarial networks (GANs) can extract additional information from radio data and might ultimately recover extended flux from a survey with a high angular resolution and vice versa. We use a GAN for the image-to-image translation between two different data sets, namely the Faint Images of the Radio Sky at Twenty-Centimeters (FIRST) and the NRAO VLA Sky Survey (NVSS) radio surveys. The GAN is trained to generate the corresponding image cutout from the other survey for a given input. The results are analyzed with a variety of metrics, including structural similarity as well as flux and size comparison of the extracted sources. RadioGAN is able to recover extended flux density within a 20% margin for almost half of the sources and learns more complex relations between sources in the two surveys than simply convolving them with a different synthesized beam. RadioGAN is also able to achieve subbeam resolution by recognizing complicated underlying structures from unresolved sources. RadioGAN generates over a third of the sources within a 20% deviation from both original size and flux for the FIRST to NVSS translation, while for the NVSS to FIRST mapping it achieves almost 30% within this range.