Shuhang Li’s Journey Through Molecular Science: From Curiosity to Computation
The journey into molecular science for Shuhang Li, a current PhD candidate at Emory University, began in high school where he was inspired by two extraordinary teachers: Mrs. Geng, a Chemistry teacher, and Mr. Du, a Physics teacher. Mrs. Geng had a unique talent for transforming abstract chemical concepts into relatable stories that made molecular interactions feel tangible. At the same time, Mr. Du’s lessons in physics revealed the fundamental forces that govern matter at every scale, from quantum interactions to celestial mechanics. Their passion and guidance made him appreciate the potential of natural science as a pursuit, and this curiosity led Shuhang to pursue deeper study at the College of Chemistry at Nankai University.
Bridging Mathematics, Physics, and Computing
During his tenure as a MolSSI Software Fellow, Shuhang has had the privilege of being mentored by Dr. Jonathan Moussa, a MolSSI Software Scientist with expertise spanning mathematics, physics, and computer science. His enthusiasm for problem-solving was both inspiring and transformative. One pivotal moment in research came when Shuhang was struggling with optimizing software performance due to computational bottlenecks. Dr. Moussa introduced the concept of runtime code generation—an elegant solution where code is dynamically generated during execution rather than explicitly written and stored. Additionally, he suggested an approach to optimize tensor operations by strategically generating intermediate tensors, significantly enhancing computational efficiency. These insights revolutionized the approach to software development, demonstrating the power of mathematical intuition in crafting high-performance computational tools.
Current Research
As a MolSSI Software Fellow, Shuhang focuses on designing robust and efficient multireference electronic structure algorithms to simulate electronic excitation, ionization, and attachment processes in open-shell systems. These species, such as radicals and biradicals, play a crucial role in photochemical reactions and electron transfer, making their electronic structures essential for understanding chemical mechanisms.
A key aspect of this work involves developing NiuPy (GitHub link), a software that integrates wicked (GitHub link), an automated algebraic derivation tool, with a runtime code generator that streamlines tensor contractions. By automating labor-intensive steps, this framework eliminates manual implementation bottlenecks, enabling rapid prototyping for researchers working on multireference equation-of-motion (EOM) theories and quantum computing approaches.
As a Ph.D. student in the Evangelista Lab at Emory, Shuhang is also developing low-scaling multireference electronic structure algorithms to overcome computational bottlenecks when modeling large systems or active spaces. These efforts aim to extend the applicability of existing multireference renormalization group methods, making them viable for previously intractable problems.
The Future: Open Science and Academic Pursuits
Through the MolSSI Fellowship, Shuhang has gained transformative skills that bridge computational theory with real-world software development. Beyond coding, this experience has underscored the power of open-source software in accelerating discoveries across physics, chemistry, and materials science. The long-term goal is to remain in academia, contributing to the development of powerful computational tools that bridge disciplines and empower researchers worldwide.
Beyond Research: Cooking, Hiking, and a Dream of Tibet
While science is a driving force, Shuhang also enjoys exploring the hiking trails of North Georgia (and beyond!) whenever time permits. Cooking, particularly Cantonese cuisine, has also become a favorite pastime pursuit.
A significant personal milestone for Shuhang is becoming the first Ph.D. in his family. Though the journey has been rigorous, it has also been deeply rewarding. Looking ahead, one personal dream remains—to travel to Tibet, a place of breathtaking landscapes, rich culture, and deep history. For now, however, the focus remains on pushing the boundaries of computational science. But beyond the equations, algorithms, and simulations, Shuhang Li remains committed to a broader vision—one where science is open, collaborative, and deeply connected to the world.
You can find more about him at LinkedIn | Github | X (former Twitter) @Li_Shuhang