Address
304 North Cardinal St.
Dorchester Center, MA 02124
Work Hours
Monday to Friday: 7AM - 7PM
Weekend: 10AM - 5PM
Isayev Lab Values
Innovation
Our work focuses on creating novel solutions for drug discovery, materials optimization, and chemical reactions.
Efficiency and Automation
A core principle of the lab is using AI to automate and optimize processes in chemistry.
Collaboration
The Isayev Lab values interdisciplinary collaboration, both within the scientific community and across institutions.
Commitment to Education
The lab fosters a supportive learning environment for graduate students, postdoctoral researchers, and collaborators.
Cover Gallery
Key Awards and Achievements and Major Challenges
The Isayev Lab, led by Olexandr Isayev, has participated in a range of awards and challenges in the computational chemistry and machine learning fields, showcasing their innovative approaches to solving complex chemical problems.
MHPCwire Editors’ Choice Award
Recognized for the “Best Use of High Performance Data Analytics and AI.” This award was for the lab’s work on using AI to identify MRI imaging agents, significantly accelerating the discovery process.
Air Force Research Laboratory AI Grand Challenge
The Isayev Lab took part in this challenge aimed at developing AI systems for chemistry and materials optimization. Their project focused on using reinforcement learning and iterative computational methods to discover new synthetic compounds.
JEDI Grand Challenge
During the pandemic, the lab worked on simulating COVID-related proteins, helping accelerate compound identification for possible therapeutic use. Their AI-driven workflows identified compounds faster than traditional brute-force approaches, demonstrating the lab’s capacity for handling global health challenges
Scialog Fellow (2023)
Olexandr Isayev, the lab’s head, was named a Scialog Fellow, an honor awarded to scientists engaged in cutting-edge interdisciplinary research, especially related to chemistry and AI
CACHE Challenge
The Isayev Lab participated in the CACHE Challenge, which focuses on advancing computational predictions in ligand binding. This work plays a critical role in drug discovery by developing more efficient ways to predict how different molecules bind to target proteins
Future chalenges
These challenges highlight the lab’s ability to solve complex problems at the intersection of AI, chemistry, and materials science, furthering innovation in both drug discovery and material optimization.
Isayev Lab Group Members
The current members of the Isayev Lab at Carnegie Mellon University typically consist of postdoctoral fellows, PhD students, and graduate students working at the intersection of chemistry, biology and artificial intelligence.
