Welcome to

the Isayev Lab

group of people standing on stairs in front ob a building

The Isayev lab works at the interface of theoretical chemistry, pharmaceutical sciences, and computer science. We use molecular simulations and artificial intelligence (AI) to solve difficult chemistry problems. Our research has been groundbreaking in the field of ML and quantum mechanics (QM), paving the way for developing several families of atomistic molecular ML potentials that approximate the solution of the Schrodinger equation. We have developed a single ‘universal’ model, which is highly accurate compared to reference QM calculations at millions of times faster speeds. Focusing on parametrization for molecules in neutral and charged states makes it a valuable model for modeling most non-metallic compounds, including chemical reactions, kinetics, thermochemistry, structural optimization, and MD simulations.

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We also develop generative AI (GenAI) methods that solve a so-called inverse design problem. These methods enable the design of molecules with the desired physicochemical, biological, or both properties. We successfully validated this approach by designing small-molecule protein kinase, protease, and GPCR inhibitors. We showed that a trained AI model can mimic expert chemists’ skills. This is a prime example of the transfer of decision power from human experts to AI. Using CMU Cloud Lab, we are developing a novel ML-guided molecular discovery platform that combines synergistic innovations in automated experiments and automated machine learning (AutoML) and Reinforcement learning (RL) agents. A software-controlled synthesis platform enables rapid iterative experimental–computational cycles and explores non-intuitive design criteria identified by an agent.

ML algorithms in chemistry

We develop fully transferable deep learning potentials for molecular and materials systems. Read more

Materials informatics

We introduce novel analytical approaches based on large-scale data mining and machine learning. Read more

De Novo molecular design

We develop artificial intelligence method that enables the design of chemical libraries with the desired properties. Read more

Recent News

To be posted soon…

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Learn more about the students and scientists of the Isayev Laboratory, whose dedicated efforts lead to groundbreaking ideas.