Simulation vs understanding: A tension, and not just in our profession

Friday May 7, 2021, 12:00 PM

Prof. Roald Hoffmann, the Frank H. T. Rhodes Professor of Humane Letters Emeritus at Cornell University

Photo: Simulation vs understanding: A tension, and not just in our profession

Abstract: 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. We 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 I will move from the words, and philosophical ideas around them, to the practical way in which simulation and quantum chemistry interact with experiment today. I 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 – I 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.

Bio: Roald Hoffmann was born in 1937 in Zloczow, Poland. Having survived the war, he came to the U.S. in 1949, and studied chemistry at Columbia and Harvard Universities (Ph.D. 1962). Since 1965 he is at Cornell University, now as the Frank H. T. Rhodes Professor of Humane Letters. He has received many of the honors of his profession, including the 1981 Nobel Prize in Chemistry (shared with Kenichi Fukui).

“Applied theoretical chemistry” is the way Roald 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.

Notable at the same time is his reaching out to the general public; he participated, for example, in the production of a television course in introductory chemistry titled “The World of Chemistry,” shown widely since 1990. And, as a writer, Hoffmann has carved out a land between science, poetry, and philosophy, through many essays and three books, Chemistry Imagined with artist Vivian Torrence, The Same and Not the Same and Old Wine (translated into six languages), New Flasks: Reflections on Science and Jewish Tradition, with Shira Leibowitz Schmidt.

Hoffmann is also an accomplished poet and playwright. He began writing poetry in the mid-1970s, eventually publishing the first of a number of collections, The Metamict State, in 1987, followed three years later by Gaps and Verges, then Memory Effects (1999), Soliton (2002), and most recently, in Spanish, Catalista. He has also co-written a play with fellow chemist Carl Djerassi, entitled Oxygen, which has been performed worldwide, translated into ten languages. A second play by Roald Hoffmann, Should’ve, had its initial workshop production in Edmonton, Canada in 2006.

Unadvertised, a monthly cabaret Roald runs at the Cornelia Street Caf in Greenwich Vilage, “Entertaining Science,” has become the hot cheap ticket in NYC.

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