Saturday, 1:00PM EDT

Liberating computational science from software complexity

Bio: I am a computational physicist, working mainly on protein structure and dynamics and on the methodology of biomolecular simulation. Unhappy with how the complexity of scientific software increasingly became an obstacle to productive and reliable research, I co-founded the scientific Python ecosystem in order to do science at a higher level than Fortran and C permitted. Now I am tackling the essential complexity in computational science, playing with ideas for specification languages for scientific models.

Whereas computers have undoubtedly empowered scientific research in many ways, they have also wrapped scientific models and methods in an opaque layer of software, making them invisible and incomprehensible to the majority of scientists. The increasing use of black-box methods is a major contributor to the much-discussed reproducibility crisis. My attempt to liberate science from software is the introduction of specification languages for scientific models and methods, which I call Digital Scientific Notations. They are meant to be used in user interfaces of scientific software as well as in technical documentation and research papers. I will illustrate this idea with Leibniz, an in-progress notation for physics and chemistry implemented in Racket as an extension to Scribble.