Chemistry and Materials Science Seminar: A Journey of AI in Chemistry and the SPECTRUM Project

Chemistry and Materials Science Seminar
From Foundations to Frontiers: A Journey of AI in Chemistry and the SPECTRUM Project

Dr. Christopher Collison
Professor
School of Chemistry and Materials Science, RIT

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Abstract:
The intersection of artificial intelligence (AI) and chemistry is at a nascent stage, with much of the AI realm engrossed in the relentless pursuit of novel models and transformative architectures. Despite these rapid advancements, the practical integration of AI into everyday chemistry remains an area ripe for exploration. The application of AI in predicting chemical properties comes with an inherent question: how trustworthy are these predictions? Herein lies the merit of “explainable AI”. It not only offers predictions but also, critically, provides reasons for them, which might lead to the trust of chemists. This would ensure that AI models align with chemical intuition and principles. My sabbatical journey began by adapting explainable AI methodologies, initially honed for molecular solubilities, to the realm of optical spectroscopy. The expected observation surfaced that molecular scaffolds, rather than subtle modifications to peripheral functional groups, predominantly influence absorbance properties. This observation leads to a complication and a revised approach to explainable AI for photoactive materials; a universal approach to AI model explanation may often fall short when addressing the nuances of diverse molecular systems and their varied applications. Inspired by these findings, our focus transitioned to the domain of “inverse design”, culminating in the creation of the SPECTRUM methodology: "Substructure-Preserving Emphasized Counterfactuals for Topological Refinement and Unraveling Molecular properties". With a fixed molecular scaffold set in place, our approach would now probe how peripheral side-groups might be changed to accentuate one property, without compromising another crucial optical attribute. In this seminar, attendees will learn the foundations of AI and its synergy with chemistry. I'll broadly demystify the AI algorithms, share invaluable insights garnered from our deeper-dive into photoactive molecules, and cast a gaze towards the promising horizons of this interdisciplinary union.

Speaker Bio:
Dr. Christopher Collison is a passionate and experienced researcher in AI-driven materials chemistry and renewable energy. Since he came to RIT nearly twenty years ago, he’s secured more than $1.2 million in funding as a principal investigator, and he specializes in organic photovoltaic devices, nanomorphology, photoactive materials, photochemistry, computational modeling, and commercialization. Dr. Collison earned his bachelor’s and Ph.D. degrees from Imperial College London. He came to the United States in the late 1990s to do post-doctoral research in photophysics at the University of Rochester and worked in industry as an applications scientist at Newport Corporation before joining the RIT faculty in 2004. He received the Provost’s Award for Excellence in Faculty Mentoring in 2013, and joined the RIT Principal Investigator Millionaire group in 2017. He also served as the chair of the Faculty Senate from 2016 to 2018, playing a crucial role in bringing President Munson to RIT.

Intended Audience:
Undergraduates, graduates, experts. Those with interest in the topic.

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