Monthly Meeting

Next meeting:

Monday, November 13

Host Your Own Virtual Meeting

Grants are available for institutions that broadcast our Technical Program.

Technical Program

Olexandr Isayev

Associate Professor, Department of Chemistry, Carnegie Mellon University

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“Navigating Chemical Experiments with AI and Automation”

The application of AI-driven approaches for modern experimental design has shifted the paradigm for scientific discovery. In this talk, we will provide an overview of the latest developments of machine learning and AI methods and their application to the problem of chemical experimentation at Isayev’s Lab at CMU. We identify several areas where existing methods have the potential to accelerate chemistry research and disrupt more traditional approaches.

First, we proposed a novel ML-guided materials discovery platform that combines synergistic innovations in automated flow synthesis and automated machine learning (AutoML) method development. A software-controlled, continuous polymer synthesis platform enables rapid iterative experimental–computational cycles that result in the synthesis of hundreds of unique copolymer compositions within a multi-variable compositional space. The non-intuitive design criteria identified by ML, accomplished by exploring less than 1% of overall compositional space, upended conventional wisdom in the materials design.

Second, many chemical methods, such as HPLC, still require experimental setup based on domain-knowledgeable human experts. Experimental automation coupled with autonomy in the Cloud Lab environment has led to substantial growth in the availability of historical data on HPLC method development. This highlighted the need for automatic on-the-fly validation of acquired experimental results. Herein, we developed an automated ML-based approach to characterize HPLC data retrospectively and autonomously validate the massive parallel HPLC execution at the CMU Cloud Lab facility.

Attend In-Person

The monthly meeting will be held in the Power Center Ballroom, Duquesne University. Registration for dinner is required.

Please pay for your meal with cash at the time of the meeting. $5 for students; $10 for all others.


5:00 pm – Social Hour
6:00 pm – Dinner
6:45 pm – Business Meeting
7:15 pm – Technical Program
In-person registration is closed.

Attend Virtually

The monthly meeting Technical Program is accessible via the Zoom platform.

Pre-registration required. Link will be emailed.
6:45 pm – Business Meeting
7:15 pm – Technical Program

PARKING: Duquesne University Parking Garage entrance is on Forbes Avenue. The Power Center can be accessed from the 8th Floor of the Forbes Garage. Bring your parking ticket to the dinner or meeting for a validation sticker.If there is a special event, please note that you are there for the SACP/SSP meeting.

About the Program Speaker

Olexandr Isayev is an Associate Professor in the Department of Chemistry at Carnegie Mellon University. In 2008, Olexandr received his Ph.D. in computational chemistry. He was a Postdoctoral Research Fellow at the Case Western Reserve University and a scientist at the government research lab. During 2016-2019, he was a faculty at UNC Eshelman School of Pharmacy, the University of North Carolina at Chapel Hill. Olexandr received the “Emerging Technology Award” from the American Chemical Society (ACS) and the GPU computing award from NVIDIA. The research in his lab focuses on connecting artificial intelligence (AI) with chemical sciences.