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Today we’re joined by Rafael Gomez-Bombarelli, an assistant professor in the department of material science and engineering at MIT. In our conversation with Rafa, we explore his goal of fusing machine learning and atomistic simulations for designing materials, a topic he spoke about at the recent SigOpt AI & HPC Summit. We discuss the two ways in which he thinks of material design, virtual screening and inverse design, as well as the unique challenges each technique presents. We also talk through the use of generative models for simulation, the type of training data necessary for these tasks, and if he’s building hand-coded simulations vs existing packages or tools. Finally, we explore the dynamic relationship between simulation and modeling and how the results of one drive the others efforts, and how hyperparameter optimization gets incorporated into the various projects.
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SigOpt was born out of the desire to make experts more efficient. While co-founder Scott Clark was completing his PhD at Cornell he noticed that often the final stage of research was a domain expert tweaking what they had built via trial and error. After completing his PhD, Scott developed MOE to solve this problem, and used it to optimize machine learning models and A/B tests at Yelp. SigOpt was founded in 2014 to bring this technology to every expert in every field.