Vertical AI-driven Scientific Discovery

Automating scientific discovery has been a grand goal of Artificial Intelligence (AI) and will bring tremendous societal impact if it succeeds. Despite exciting progress, most endeavor in learning scientific equations from experiment data focuses on the horizontal discovery paths, i.e., they directly search for the best equation in the full hypothesis space. Horizontal paths are challenging because of the associated exponentially large search space. Our work explores an alternative vertical path, which builds scientific equations in an incremental way, starting from one that models data in control variable experiments in which most variables are held as constants. It then extends expressions learned in previous generations via adding new independent variables, using new control variable experiments in which these variables are allowed to vary. This vertical path was motivated by human scientific discovery processes. Experimentally, we demonstrate that such vertical discovery paths expedite symbolic regression. It also improves learning physics models describing nano-structure evolution in computational materials science.