Address
304 North Cardinal St.
Dorchester Center, MA 02124
Work Hours
Monday to Friday: 7AM - 7PM
Weekend: 10AM - 5PM
Highlights
Isayev’s lab at Carnegie Mellon University works on combining AI and high-throughput quantum chemistry to address challenges in cheminformatics and drug discovery.
Members>>
IsayevLab is comprised of graduate, post-graduate students and post-docs across Pittsburgh universities who conduct research in a variety of areas within quantum science, AI, and biotechnology.
Research>>
IsayevLab members are leading research in the fields of quantum chemistry, computational chemistry, machine learning and drug discovery.
Events>>
IsayevLab supports a variety of scientific events throughout the year, including public lectures, seminars, and annual Canegie Mellon University events.
highlighted venues
Computational Chemistry, Machine Learning, and Artificial Intelligence
Isayev Lab has conducted significant research into neural networks that model quantum chemistry, offering solutions that balance speed and accuracy.
Deep Learning
We are developing fully transferable deep learning potentials for molecular and materials systems.
Material Informatics
We address the issue of scientific discovery in chemical and biological databases by introducing novel analytical approaches based on large-scale data mining and machine learning.
De Novo Molecular Design
We develop artificial intelligence method that enables the design of chemical libraries with the desired physicochemical and biological properties or both.
Feature Lab Member
AIMNet2: Foundation Neural Network Potential for Molecules and Reactions
Bridges-2 Webinar Series on September 13, 2024, where Olexander Isayev presented AIMNet2, the second generation of a neural network potential for molecular reactions. In this presentation, we provide an overview into the latest developments of machine learning and AI methods and application to the problem of drug discovery and molecular design at Isayev’s Lab at CMU.
Catch up on previously featured IsayevLab members!
Some Insights
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IsayevLAB members
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Publications
Isayev Lab at the Glance
IsayevLab has been recognized for its innovative use of AI in chemistry. Their success is attributed to a unique combination of AI, active learning, and automation, allowing them to conduct experiments much faster than traditional methods.
Carnegie Mellon University
Mellon College of Science
“Carnegie Mellon University’s Olexandr (Oles) Isayev is part of a new breed of researchers blurring the boundaries between computational, theoretical and experimental chemistry.”
National Security Innovation Network
The Air Force Research Laboratory
A team of collaborators from Carnegie Mellon University and the University of North Carolina at Chapel Hill won Phase 1 of the National Security Innovation Network.
Joint European Disruptive Initiative
Billion molecules against Covid-19
GrandChallenge entitled “Billion molecules against Covid-19” was launched by JEDI. Teams from all over the world provided lists of compounds with suspected inhibitory properties versus specific SARS-CoV-2.