Harnessing the Power of Data in the Sciences

Traditionally, chemistry has been a realm of meticulous laboratory work, data analysis and theoretical calculations.

Fast forward to today. Quickly.

The accelerating increase in computer processing power has opened exciting new possibilities for chemists. 

At the forefront of these advancements at Whitman College is Associate Professor of Chemistry Dalia Biswas. In 2023, she accepted an invitation to join the Data Chemist Network (DCN) at the National Science Foundation (NSF) Center for Computer Assisted Synthesis at the University of Notre Dame.

As part of the network, Biswas will join a community of scientists across the country who share her interest in applying advanced computational tools to chemistry—and connect Whitman to a diverse and select group of partner institutions at an NSF-funded research center.

In her role at Whitman, Biswas is also helping students and her colleagues harness the power of computational tools to keep up with rapid changes in the sciences. As the lone computational chemist at Whitman, she stands at the forefront of a paradigm shift in how chemistry is taught and explored.

But it’s not only lessons in chemistry that are and will be changing dramatically, says Biswas. 

“For chemists, computers help us manage our time and be more efficient. This is where the future of many fields is headed, not just chemistry.” 

Amplifying Faculty Excellence & Preparing Tomorrow’s Scientists

The Data Chemist Network seeks to connect excellent faculty members from underrepresented racial groups, especially those at institutions that haven’t been traditionally involved in multi-institutional research centers. As a member of the network, Biswas will have access to new

opportunities, such as funding for travel and training, access to grants and the ability to collaborate on research with other DCN members. 

Biswas’ new network membership also brings unique learning opportunities to her students. She’ll regularly attend virtual meetings and research presentations, and she can invite students to attend as well. A Whitman undergraduate researcher will work in Biswas’ lab every summer, supported by the Center for Computer Assisted Synthesis. 

There are other student-focused possibilities yet to be explored, such as funding for additional undergraduate research at Whitman and access to internship opportunities, Biswas says.

A Career Merging Chemistry & Computing

Biswas has been using computational tools and data-driven methods for her entire career. In her doctoral work at the University of Montana, she used extensive computational chemistry to understand and anticipate the outcome of chemical reactions. In her postdoctoral work and at Whitman, she has continued to lean into this advancing technology in her research, including exploring the design and synthesis of complexes that have promise in environmental and industrial applications for cleaner energy.

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Shortly after arriving to teach at Whitman in 2011, Biswas set out to acquire more powerful equipment to support her research. 

Biswas gathered some hand-me-down hardware and used some of her startup faculty funds to buy five new computer nodes—workhorses of computer processing. 

In 2014, she spent a sabbatical at the Max Planck Institutes in Germany working with theoretical chemist Frank Neese. She then received an NSF grant to upgrade Whitman’s computing equipment and support several years of further research with Neese.

A Vision & Computer Lab Realized

In 2019, a potential donor approached Whitman with an interest in funding computational science projects on campus, and Biswas joined a faculty group to share ideas. She made the case that although she had been hired at Whitman as a computational chemist, she did not have the necessary lab or tools to teach these concepts to her students. 

What the college really needed was a computational lab, Biswas says. In this high-tech classroom, students could access software that would allow them to visualize and manipulate molecules in three dimensions, for example. 

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In the fall semester of 2021, that vision became a reality. 

Jeff and Liesl Wilke, whose two children were Whitman students at the time, funded the creation of the Wilke Family Computational Laboratory. Biswas spearheaded the project with support from the Chemistry and Computer Science departments, Whitman College Technology Services and facilities staff. The new lab can accommodate 24 students and one instructor. Chemistry classes were the first to use the lab, but other departments, such as Biology and Physics, are also now making use of the computational lab. 

Teaching students to use up-to-date tools early in their academic career prepares them to enter the evolving scientific world.

“Change is good,” says Biswas, “especially when it is impactful and meaningful and helps students to grow and learn. We have been thinking about how to expose students to these ideas throughout their courses. We want to introduce computational thinking as early as Intro to Chemistry.”

A Ripple Effect: Innovating Across Disciplines

Improved student access to computational tools is allowing Chemistry faculty to evaluate and adapt their entire course curriculum. 

Two Chemistry classes in particular, Computational Chemistry (CHEM 275) and Computational Biochemistry (CHEM 425), were revised extensively to take advantage of the lab’s capabilities. Additional computational labs have been developed for introductory General Chemistry courses and Organic Chemistry, and this academic year, the Organic Lab sequences are being restructured to add computational components. 

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Chemistry isn’t the only department exploring new frontiers in computing. This past spring, with the support of a Pedagogical Inquiry Grant from the Provost’s Office, Associate Professor of Computer Science John Stratton coordinated a Supporting Interdisciplinary Computing work group to discuss how to teach computational techniques to students across disciplines. Faculty members from multiple departments, from Chemistry to Psychology, reviewed literature, shared experiences, discussed teaching methods and sought input from students. 

“As computational scientists, we have a lot we can share with each other,” says Stratton. “I am pleased to be in a position to facilitate these types of conversations and look at how we can do more interdisciplinary work on campus.”

As a result of the work group, many faculty members are now planning enhancements to their coursework and identifying potential cross-disciplinary partnerships. For future graduates, that could mean new combined majors or programs. A Geology-Computer Science major was introduced in 2021, and a Chemistry-Computer Science major will likely be developed in the coming years. To illustrate the growing interest among students, several recent Whitman graduates were double majors in Chemistry and Computer Science.

Assistant Professor of Physics Ashmeet Singh is teaching a new Computational Methods in Physics course. The Physics Department is also working toward integrating computational tools across its curriculum.

“As physicists, we should not forget the fundamentals,” says Singh. “However, the field of physics is becoming more and more reliant on computation power to analyze and get insights into complex systems. We want to prepare our students accordingly.”

Assistant Professor of Biology Matthew Tien attended a conference in 2023 on computational biology at small liberal arts colleges, where he discussed potential teaching methods with faculty from across the country. 

“Computational biology is such a new field,” says Tien. “There isn’t a standard established way to teach it yet.”

The Future Is Computing

The increased attention by faculty members to the importance of computational tools will undoubtedly increase the need for tools, hardware and lab space on campus.

“What Chemistry, and Dalia in particular, are doing is fantastic,” says Jeremy Davis ’21, Instructional and Learning Tech Lab Administrator. “Other faculty members have also pushed in this direction, but the Chemistry Department is providing a catalyst for a larger reaction.”

Davis was hired at Whitman in 2022 to maintain the computational lab and has played a central role in helping others better understand the tools and capabilities. 

The Wilke family funding also allowed Whitman to build a high-performance computing (HPC) cluster—informally referred to as a supercomputer—a new and powerful campus resource. 

Broadly defined, an HPC cluster is a connected series of computers that are configured to work together to tackle difficult computational tasks—think mapping the human genome or rendering a Pixar animated movie.

An outside consultant was hired to build the new HPC cluster based on Biswas’ vision and Davis’ specifications. Technology Services staff are also developing expertise on growing, improving and maintaining the cluster, which can be accessed from the computational lab, but is also available more broadly through Whitman’s network.

This represents a leap forward for Whitman and the realization of many years of effort.

“When Dalia was hired, Whitman College had nothing like high-performance computing,” says David Sprunger ’96, Director of Instructional and Learning Technologies at Whitman. 

Tien, who teaches an Introduction to Computational Biology class in the lab and makes use of the HPC for sequencing microbes’ DNA and RNA, recently submitted a grant for new hardware to expand the cluster further to boost its processing power and storage.

While the future is impossible to predict, the continued and increased use of computational tools in all fields of science and industry is a certainty. At Whitman, innovative faculty members like Biswas are charting a course to equip students with the tools, skills and insights they need to flourish in a dynamic and ever-changing scientific and complex landscape.