Rachel Kurchin

Dwaraknath Gnaneshwar, Bharath Ramsundar, Dhairya Gandhi et al.

Recent advances in generative models have made exploring design spaces easier for de novo molecule generation. However, popular generative models like GANs and normalizing flows face challenges such as training instabilities due to adversarial training and architectural constraints, respectively. Score-based generative models sidestep these challenges by modelling the gradient of the log probability density using a score function approximation, as opposed to modelling the density function directly, and sampling from it using annealed Langevin Dynamics. We believe that score-based generative models could open up new opportunities in molecule generation due to their architectural flexibility, such as replacing the score function with an SE(3) equivariant model. In this work, we lay the foundations by testing the efficacy of score-based models for molecule generation. We train a Transformer-based score function on Self-Referencing Embedded Strings (SELFIES) representations of 1.5 million samples from the ZINC dataset and use the Moses benchmarking framework to evaluate the generated samples on a suite of metrics.

Emil Annevelink, Rachel Kurchin, Eric Muckley et al.

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials will be critical, but their development currently relies heavily on human-time-intensive experimental trial and error and computationally expensive first-principles, meso-scale and continuum simulations. We present an automated workflow, AutoMat, that accelerates these computational steps by introducing both automated input generation and management of simulations across scales from first principles to continuum device modeling. Furthermore, we show how to seamlessly integrate multi-fidelity predictions such as machine learning surrogates or automated robotic experiments "in-the-loop". The automated framework is implemented with design space search techniques to dramatically accelerate the overall materials discovery pipeline by implicitly learning design features that optimize device performance across several metrics. We discuss the benefits of AutoMat using examples in electrocatalysis and energy storage and highlight lessons learned.