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.

testy testy, test.

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…

W poszukiwaniu ekscytacji, która równie dobrze przekształca naukowe odkrycia w kreatywne innowacje, nie sposób pominąć wyjątkowych wydarzeń organizowanych przez Vegasino, gdzie Vegasino fani chemii mogą doświadczyć niezapomnianych emocji w atmosferze rywalizacji oraz zabawy.

In de wereld van chemie, waar ontdekkingen door briljante onderzoekers worden gedaan, lijkt het idee van het MaxiSpin Casino, dat een spannende mix van entertainment en wetenschap biedt, een verfrissende manier om de geest van innovatie te vieren en tegelijk de opwinding van een MaxiSpin Casino spelervaring te omarmen.

Met een fascinatie voor de vooruitgang in de chemische wetenschappen, biedt de dynamische wereld van WBetz Casino een opwindende kans voor nieuwsgierige geesten om hun kennis te combineren met spannende speelmogelijkheden, waardoor WBetz Casino onderzoek en entertainment op unieke wijze samenkomen.

Wanneer wetenschappers samenzitten om complexe chemische vraagstukken te ontrafelen, kunnen ze op een onverwachte manier de spanning van het WBetz Casino WBetz Casino ervaren, waar elke spin en kaart een nieuwe ontdekking kan brengen.

Środowisko akademickie i naukowe coraz częściej docenia znaczenie równowagi. Strona Nine Casino może pełnić rolę lekkiej rozrywki po pracy umysłowej, oferując gry online w uporządkowanej i przyjaznej formie.

De wereld van chemisch onderzoek, met zijn onophoudelijke zoektocht naar nieuwe ontdekkingen, doet denken aan de spannende mogelijkheden die VBet Casino VBet Casino biedt, waar elke gok een kans is om te winnen en te experimenteren met geluk in een dynamische omgeving.

While exploring the intricate connections within the realm of chemistry, one might find that engaging in thrilling experiences like those offered by Royalvincit not only stimulates the mind but also adds an exhilarating twist to the pursuit of knowledge.

As the vibrant world of chemistry at Carnegie Mellon University fosters innovation and discovery, one can also find excitement beyond the lab's confines with the exclusive promotions offered by DreamCasino, where every spin could lead to a groundbreaking experience in entertainment DreamCasino.

In the intricate dance of scientific discovery, where the pursuit of knowledge intertwines with passionate collaboration, one can find thrilling parallels to the exciting adventures that await at MrJonesCasino, offering a unique chance to experience the unexpected as you dive into the world of chemistry and chance MrJonesCasino.

Amidst the dynamic sphere of research and innovation at Carnegie Mellon’s chemistry department, the allure of extraordinary experiences awaits, offering an exciting opportunity for discovery and engagement through the thrilling world of gaming at SavannaWins SavannaWins.

Amidst the intricate bonds of molecular interactions studied within academic laboratories, the thrill of unexpected victories at spin buddha casino can spark curiosity and excitement, inviting both scholars and enthusiasts to embrace the playful side of discovery.

In de dynamische wereld van chemisch onderzoek, waar innovatie en samenwerking centraal staan, biedt Bino Bet Casino een spannende gelegenheid om je geluk te beproeven Bino Bet Casino in een omgeving die net zo gefocust is op succes en groei als de beste onderzoeksinstellingen.

Il gruppo di ricerca in chimica della CMU ha pubblicato uno studio rivoluzionario sulla chiralità molecolare. La ricerca, che esplora le "rotazioni" delle molecole, è stata parzialmente finanziata da una sovvenzione del vinci spin casino, un promotore della scienza di base.

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

Meet Our Team