Browsing by Author "Oteo, Uxue"
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Perturbation-Theory and Machine Learning (PTML). Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies
Simón Vidal, Lorena; García Calvo, Oihane; Oteo, Uxue; Arrasate Gil, Sonia; Lete Expósito, María Esther; Sotomayor Anduiza, María Nuria; González Díaz, Humberto (American Chemical Society, 2018-06-13)Machine Learning (ML) algorithms are gaining importance in the processing of chemical information and modelling of chemical reactivity problems. In this work, we have developed a PTML model combining Perturbation-Theory ...