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We improved the quality and reduced the time to produce machine learned models for use in small molecule antiviral design. Our globally asynchronous multi-level parallel training approach strong scales to all of Sierra with up to 97.7% efficiency. We trained a novel, character-based Wasserstein autoencoder that produces a higher quality model trained on 1.613 billion compounds in 23 minutes while the previous state of the art takes a day on 1 million compounds. Reducing training time from a day to minutes shifts the model creation bottleneck from computer job turnaround time to human innovation time. Our implementation achieves 318 PFLOPs for 17.1% of half-precision peak. We will incorporate this model into our molecular design loop enabling the generation of more diverse compounds; searching for novel, candidate antiviral drugs improves and reduces the time to synthesize compounds to be tested in the lab.

The first binary neutron star merger has already been detected in gravitational waves. The signal was accompanied by an electromagnetic counterpart including a kilonova component powered by the decay of radioactive nuclei, as well as a short γ-ray burst. In order to understand the radioactively powered signal, it is necessary to simulate the outflows and their nucleosynthesis from the post-merger disk. Simulating the disk and predicting the composition of the outflows requires general relativistic magnetohydrodynamical (GRMHD) simulations that include a realistic, finite-temperature equation of state (EOS) and self-consistently calculating the impact of neutrinos. In this work, we detail the implementation of a finite-temperature EOS and the treatment of neutrinos in the GRMHD code HARM3D+NUC, based on HARM3D. We include formal tests of both the finite-temperature EOS and the neutrino-leakage scheme. We further test the code by showing that, given conditions similar to those of published remnant disks following neutron star mergers, it reproduces both recombination of free nucleons to a neutron-rich composition and excitation of a thermal wind.