title: Predicting human olfactory perception from chemical features of odor molecules.
abstract: It is still not possible to predict whether a given molecule will have a perceived odor or what olfactory percept it will produce. We therefore organized the crowd-sourced DREAM Olfaction Prediction Challenge. Using a large olfactory psychophysical data set, teams developed machine-learning algorithms to predict sensory attributes of molecules based on their chemoinformatic features. The resulting models accurately predicted odor intensity and pleasantness and also successfully predicted 8 among 19 rated semantic descriptors ("garlic," "fish," "sweet," "fruit," "burnt," "spices," "flower," and "sour"). Regularized linear models performed nearly as well as random forest-based ones, with a predictive accuracy that closely approaches a key theoretical limit. These models help to predict the perceptual qualities of virtually any molecule with high accuracy and also reverse-engineer the smell of a molecule.
authors.affiliation: Laboratory of Neurogenetics and Behavior, The Rockefeller University, New York, NY 10065, USA.
authors.forename: Andreas
authors.initials: A
authors.lastname: Keller
authors.affiliation: School of Life Sciences, Arizona State University, Tempe, AZ 85281, USA.
authors.forename: Richard C
authors.identifier: 0000-0002-2940-3378
authors.initials: RC
authors.lastname: Gerkin
authors.affiliation: Department of Computational Medicine and Bioinformatics, University of Michigan, Ann Arbor, MI 48109, USA.
authors.forename: Yuanfang
authors.identifier: 0000-0001-8275-2852
authors.initials: Y
authors.lastname: Guan
authors.affiliation: Thomas J. Watson Computational Biology Center, IBM, Yorktown Heights, NY 10598, USA.
authors.forename: Amit
authors.identifier: 0000-0002-3579-1450
authors.initials: A
authors.lastname: Dhurandhar
authors.affiliation: Department of Physiology, Faculty of Medicine, Semmelweis University, 1085 Budapest, Hungary.|Laboratory of Molecular Physiology, Hungarian Academy of Science, Semmelweis University (MTA-SE), 1085 Budapest, Hungary.
authors.forename: Gabor
authors.identifier: 0000-0002-4421-3812
authors.initials: G
authors.lastname: Turu
authors.affiliation: Department of Physiology, Faculty of Medicine, Semmelweis University, 1085 Budapest, Hungary.|Laboratory of Molecular Physiology, Hungarian Academy of Science, Semmelweis University (MTA-SE), 1085 Budapest, Hungary.
authors.forename: Bence
authors.identifier: 0000-0002-9320-5704
authors.initials: B
authors.lastname: Szalai
authors.affiliation: Monell Chemical Senses Center, Philadelphia, PA 19104, USA.|Department of Neuroscience, University of Pennsylvania, Philadelphia, PA 19104, USA.
authors.forename: Joel D
authors.identifier: 0000-0002-5056-4598
authors.initials: JD
authors.lastname: Mainland
authors.affiliation: Monell Chemical Senses Center, Philadelphia, PA 19104, USA.|Institution for Innovation, Ajinomoto Co., Inc., Kawasaki, Kanagawa 210-8681, Japan.
authors.forename: Yusuke
authors.identifier: 0000-0002-1752-3698
authors.initials: Y
authors.lastname: Ihara
authors.affiliation: Monell Chemical Senses Center, Philadelphia, PA 19104, USA.
authors.forename: Chung Wen
authors.identifier: 0000-0002-4596-5987
authors.initials: CW
authors.lastname: Yu
authors.affiliation: SAS Institute, Inc., Cary, NC 27513, USA.
authors.forename: Russ
authors.identifier: 0000-0001-8575-0537
authors.initials: R
authors.lastname: Wolfinger
authors.affiliation: Department of Public Health and Primary Care, KU Leuven, Kulak, 8500 Kortrijk, Belgium.
authors.forename: Celine
authors.initials: C
authors.lastname: Vens
authors.affiliation: Department of Computer Science, KU Leuven, 3001 Leuven, Belgium.
authors.forename: Leander
authors.identifier: 0000-0002-2097-0974
authors.initials: L
authors.lastname: Schietgat
authors.affiliation: Department of Computer Science, KU Leuven, 3001 Leuven, Belgium.|Flanders Make, 3920 Lommel, Belgium.
authors.forename: Kurt
authors.initials: K
authors.lastname: De Grave
authors.affiliation: Thomas J. Watson Computational Biology Center, IBM, Yorktown Heights, NY 10598, USA.
authors.forename: Raquel
authors.identifier: 0000-0001-7737-4172
authors.initials: R
authors.lastname: Norel
authors.affiliation: Thomas J. Watson Computational Biology Center, IBM, Yorktown Heights, NY 10598, USA.|Department of Genetics and Genomic Sciences, Icahn School of Medicine at Mount Sinai, New York, NY 10029, USA.
authors.forename: Gustavo
authors.identifier: 0000-0002-9618-2819
authors.initials: G
authors.lastname: Stolovitzky
authors.affiliation: Thomas J. Watson Computational Biology Center, IBM, Yorktown Heights, NY 10598, USA.
authors.forename: Guillermo A
authors.identifier: 0000-0003-1013-8348
authors.initials: GA
authors.lastname: Cecchi
authors.affiliation: Laboratory of Neurogenetics and Behavior, The Rockefeller University, New York, NY 10065, USA.|Howard Hughes Medical Institute, New York, NY 10065, USA.
authors.forename: Leslie B
authors.identifier: 0000-0002-6060-8099
authors.initials: LB
authors.lastname: Vosshall
authors.affiliation: Thomas J. Watson Computational Biology Center, IBM, Yorktown Heights, NY 10598, USA. pmeyerr@us.ibm.com.|Department of Genetics and Genomic Sciences, Icahn School of Medicine at Mount Sinai, New York, NY 10029, USA.
authors.forename: Pablo
authors.identifier: 0000-0001-5281-4661
authors.initials: P
authors.lastname: Meyer
mesh_terms: D000328:Adult; D066264:Datasets as Topic; D006801:Humans; D008297:Male; D008954:Models, Biological; D009812:Odorants; D055696:Olfactory Perception; D012903:Smell