Chemically intuited, large-scale screening of MOFs by machine learning techniques - Borboudakis, Giorgos; Stergiannakos, Taxiarchis; Frysali, Maria; Klontzas, Emmanuel; Tsamardinos, Ioannis; Froudakis, George E. (npj computational materials, 2017)
Keywords: 639/638/298/921; 639/638/563; Artificial intelligence; Carbon dioxide; Catalysis; Characterization and Evaluation of Materials; Chemical properties; Chemistry and Materials Science; Coding; Colleges & universities; Computational Intelligence; Computer applications; Feature recognition; Hydrogen storage; Learning algorithms; Machine learning; Materials Science; Mathematical and Computational Engineering; Mathematical and Computational Physics; Mathematical Modeling and Industrial Mathematics; Metal-organic frameworks; Porous materials; Predictions; Screening; Test procedures; Theoretical