Creating the Conditions for Scientific Progress

The MolSSI recently announced its 2019 Seed Software Fellows, a program that provides support and mentoring to selected Ph.D. students and postdocs. Our work with these bright young scientists is, in large part, to help them develop software skills and knowledge that can assist them in completing their research and furthering their individual careers. While the impact of the MolSSI mission is most obvious in academic contexts–students and professors able to complete reproducible, efficient research simulations–the consequences of scientists working with standardized best practices and equipped with software engineering training extend beyond academia.

Prof. Cecilia Clementi, a member of our Board of Directors, has worked in biophysics for 25 years. While she doesn’t have a formal background in computer science, she interacts with scientific software daily. In her experience, the code she needs in order to answer her scientific problems usually isn’t in place. “You want to answer the question, so you create the tools to do so,” she explained. “You have to develop and merge software, which takes a lot of time. When creating the tools takes more time than answering the question, the balance is not right. We want to provide the tools so we can focus on the science.

“This is why MolSSI is such a great thing,” she continued. “It provides practical tools to address scientific questions and the education necessary to create and operate software so the next generation does not have to learn on their own.”

Prof. Teresa Head-Gordon, also a MolSSI Director, has first-hand experience in learning computer science on her own in order to complete her research. “I’m a theoretical chemist and biophysicist. I develop theoretical models. Self-taught,” she explained.  “After a while, you realize you can have a lot more impact if the software written is more robust and can be disseminated wider.

“Software is a tool that can be used by theorists, industries, academics. It helps expand scientific direction, and is a huge enabler for all sorts of science beyond your own research group,” Professor Head-Gordon continued. “A lot of the things we do are very important for energy, health, and information technologies. All three of those things touch everyone’s lives. We lead drug discovery in healthcare. We’re researching how to improve materials for clean energy. We’re looking for solutions to store data-driven information in IT; we can do discovery of all types of new science by analyzing pre-recorded data sets.”

“A lot of our software is trying to simulate at the atomistic level of the world around us,” explained MolSSI co-Director Prof. Robert Harrison. “These equations are large and complicated, and the theories trying to use these equations to describe chemical processes and real processes in materials are also complicated. That software infrastructure is so important for sustaining innovation.”

The work of scholars and students isn’t just for the benefit of academics; it’s for the benefit of our world. When students are restricted by a lack of knowledge or resources, advancement is delayed. And when we’re considering how simulations are necessary for drug design, energy initiatives, materials science, data science, and other fields, delayed progress comes at a cost. Whether that be a drug that helps immune systems withstand chemotherapy treatments, or building materials capable of surviving increased occurrence of natural disasters: slow scientific progress impacts our lives in big ways.

“There is a large path between someone in a research lab having an idea and that technology being deployed in someone’s home. We want to accelerate that pipeline, and accelerate the generation of ideas, the testing of ideas, and ultimately the people making use of those ideas,” Prof. Harrison said. “By having the community work more effectively together, we can capture ideas and sustain them.”

Developing a stronger network among community members and providing education opportunities are two ways in which the MolSSI is creating conditions for sustained innovation and research in both industry and academia. Supported by our Board of Directors, Software Scientists, and community members, we hope to break down the barriers keeping scientific progress at bay, to create a better world for ourselves, our students, and the generations still to come.