Lawrence Livermore National Laboratory, United States of America
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.