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Research
Theoretical and computational chemistry, machine learning, cheminformatics, drug discovery, computer-aided molecular design, materials informatics
The Isayev lab works at the interface of theoretical chemistry, pharmaceutical sciences and computer science. In particular, we are using molecular simulations and artificial intelligence (AI) to solve hard problems in chemistry. We are working towards the acceleration of molecular discovery by the combination of AI, informatics and high-throughput quantum chemistry. We also focus on both generative and predictive ML models for chemical and biological data. Details on specific projects can be found below.
Theoretical and computational chemistry, machine learning, cheminformatics, drug discovery, computer-aided molecular design, materials informatics
The Isayev lab works at the interface of theoretical chemistry, pharmaceutical sciences and computer science. In particular, we are using molecular simulations and artificial intelligence (AI) to solve hard problems in chemistry. We are working towards the acceleration of molecular discovery by the combination of AI, informatics and high-throughput quantum chemistry. We also focus on both generative and predictive ML models for chemical and biological data. Details on specific projects can be found below.
研究兴趣
论文共 178 篇作者统计合作学者相似作者
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AAAI 2024no. 8 (2024): 8274-8282
JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 3 (2024): 1193-1213
crossref(2024)
Evgeny Gutkin,Filipp Gusev, Francesco Gentle,Fuqiang Ban, S. Benjamin Koby,Chamali Narangoda,Olexandr Isayev, Artem Cherkasov,Maria Kurnikova
crossref(2024)
Kianoosh Sattari, Dawei Li,Bhupalee Kalita, Yunchao Xie, Fatemeh Barmaleki Lighvan,Olexandr Isayev,Jian Lin
DIGITAL DISCOVERYno. 2 (2024): 410-421
Evgeny Gutkin,Filipp Gusev,Francesco Gentle,Fuqiang Ban, S. Benjamin Koby,Chamali Narangoda,Olexandr Isayev, Artem Cherkasov,Maria Kurnikova
Chemical Science (2024)
Nature Reviews Drug Discoveryno. 2 (2024): 141-155
CHEMICAL SCIENCE (2023)
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