Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications - researchr publication authors

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Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross, Gabriele Cruciani, Loriano Storchi. Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications. Journal of Computational Chemistry, 42(29):2068-2078, 2021. [doi]

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