The UNM Department of Chemistry & Chemical Biology hosts a departmental colloquium featuring Professor Roald Hoffman in a virtual presentation titled Simulation vs. understanding: A tension, and not just in our profession, on Friday, May 7 at 12 noon.
Hoffmann is a Polish-American theoretical chemist, who won the 1981 Nobel Prize in Chemistry. He is the Frank H. T. Rhodes Professor of Humane Letters, Emeritus, at Cornell University, in Ithaca, N.Y. He has also published plays and poetry.
“Applied theoretical chemistry” is the way Hoffmann likes to characterize the particular blend of computations stimulated by experiment and the construction of generalized models, of frameworks for understanding, that is his contribution to chemistry. The pedagogical perspective is very strong in his work.
Understanding, simulating, explaining are all ideas that have a common sense feel to them but are not so simple to define. Certainly, computers, their power and speed, have transformed chemistry, and especially theory in chemistry. Scientists can calculate almost anything, simulate/predict most observables. But do we understand what we calculate exceedingly well? Does the computer understand these? Does the person(s) who wrote the software understand these observables?
At times, it feels like there is a wave, a Hokusai wave, crashing down on us, and not just in quantum chemistry. The wave is driven by information technology; its arms are machine learning, neural networks, and artificial intelligence.
In this lecture, Hoffman will move from the words, and philosophical ideas around them, to the practical way in which simulation and quantum chemistry interact with experiments today. He will describe the feeling of being beaten by computers, not just in playing chess or igo, but in the process of searching for a new chemical structure,
The tension between simulation and understanding is there, of course, not only in chemistry. Hoffman will give examples of from economics, commerce, and “big data.” There are deep moral implications of AI and IT for all of us. No solutions at the end, just a recognition of the problem, a sketching of possible coexistence. And a plea to stay human.
For more information on Hoffman’s research, visit the Hoffman Group.
For Zoom information and more on the lecture, visit Simulation vs understanding: A tension, and not just in our profession.