WebJan 11, 2024 · Sanchez-Lengeling, B. & Aspuru-Guzik, A. Inverse molecular design using machine learning: generative models for matter engineering. Science 361 , 360–365 (2024). Article Google Scholar WebAlán Aspuru-Guzik; Inverse molecular design involves algorithms that sample molecules with specific target properties from a multitude of candidates and can be posed as an optimization problem ...
Machine-learned potentials for next-generation matter simulations …
WebJul 27, 2024 · Epub 2024 Jul 26. Authors Benjamin Sanchez-Lengeling 1 , Alán Aspuru-Guzik 2 3 4 Affiliations 1 Department of Chemistry and Chemical Biology, Harvard University, 12 Oxford Street, Cambridge, MA 02138, USA. 2 Department of Chemistry and Department of Computer Science, University of Toronto, Toronto, Ontario M5S 3H6, … WebAlán Aspuru-Guzik is a professor of chemistry, computer science, chemical engineering and materials science at the University of Toronto. His research group, the matter lab, studies quantum chemistry, AI for chemical and materials discovery, quantum computing and self-driving chemical. He is the chief scientific officer and a co-founder of quantum … pistils turning orange early
[2202.00658] Scalable Fragment-Based 3D Molecular Design …
WebProfessor Alan Aspuru-Guzik joined Harvard University in 2006. He leads the Aspuru-Guzik Research Group, a theoretical physical chemistry group in the Department of Chemistry and Chemical Biology at Harvard University. Their research focuses on the connections between quantum computation, quantum information, and chemistry; … WebAspuru-Guzik A, et al. Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach. Nature Materials. PMID … WebSep 1, 2024 · Mario Krenn, Jakob Kottmann, Nora Tischler, Alán Aspuru-Guzik contact: [email protected] and [email protected]. Theseus is an efficient algorithm for the design of quantum experiments, which we use to solve several open questions in experimental quantum optics. pistil showing pollen tube growth