Olexandr Isayev

Olexandr Isayev’s research focuses on theoretical and computational chemistry, machine learning, cheminformatics, drug discovery, computer-aided molecular design, and materials informatics. The Isayev lab works at the interface of theoretical chemistry, pharmaceutical sciences, and computer science. In particular, they are using molecular simulations and artificial intelligence (AI) to solve hard problems in chemistry. They are working toward the acceleration of molecular discovery by the combination of AI, informatics, and high-throughput quantum chemistry. They also focus on both generative and predictive ML models for chemical and biological data.