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Predicting the relationship between a molecule's structure and its odor remains a difficult, decades-old task.
Raman effect and the concept of odour
G Malcolm Dyson · 1937
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THE STEROCHEMICAL THEORY OF ODOR
J E Amoore, J W Johnston, Jr, and M Rubin · 1964
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Perfume and flavor chemicals:(aroma chemicals)
Steffen Arctander · 1969
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Physicochemical correlates of olfactory quality
Susan S Schiffman · 1974
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Atlas of odor character profiles
Andrew Dravnieks and ASTM Committee E-18 on Sensory Evaluation of Materials and Products. Section E-18.04.12 on Odor Profiling · 1985
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Structure-odor relationships
Karen J Rossiter · 1996
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Structure-odor relationships: using neural networks in the estimation of camphoraceous or fruity odors and olfactory thresholds of aliphatic alcohols
M Chastrette, D Cretin, and C el Aïdi · 1996
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Optimal molecular descriptors based on weighted path numbers
Milan Randić and Subhash C Basak · 1999
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Random forest: a classification and regression tool for compound classification and QSAR modeling
Vladimir Svetnik, Andy Liaw, Christopher Tong, J Christopher Culberson, Robert P Sheridan, and Bradley P Feuston · 2003
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Leffingwell & associates, 2005
John C Leffingwell · 2005
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On the unpredictability of odor
C S Sell · 2006
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Dragon software: An easy approach to molecular descriptor calculations
Andrea Mauri, Viviana Consonni, Manuela Pavan, and Roberto Todeschini · 2006
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Computational capabilities of graph neural networks
Franco Scarselli, Marco Gori, Ah Chung Tsoi, Markus Hagenbuchner, and Gabriele Monfardini · 2009
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Olfactory perception: receptors, cells, and circuits
Chih-Ying Su, Karen Menuz, and John R Carlson · 2009
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Extended-connectivity fingerprints
David Rogers and Mathew Hahn · 2010
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Extended-connectivity fingerprints
David Rogers and Mathew Hahn · 2010
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A survey on transfer learning
S J Pan and Q Yang · 2010
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Aldrich Chemistry 2012-2014: Handbook of Fine Chemicals
Sigma-Aldrich Corporation · 2011
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Exploring activity cliffs in medicinal chemistry
Dagmar Stumpfe and Jürgen Bajorath · 2012
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Scent and Chemistry
Günther Ohloff, Wilhelm Pickenhagen, and Philip Kraft · 2012
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Representation learning: a review and new perspectives
Yoshua Bengio, Aaron Courville, and Pascal Vincent · 2013
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Machine learning methods in chemoinformatics
Predicting human olfactory perception from chemical features of odor molecules
Andreas Keller, Richard C Gerkin, Yuanfang Guan, Amit Dhurandhar, Gabor Turu, Bence Szalai, Joel D Mainland, Yusuke Ihara, Chung Wen Yu, Russ Wolfinger, Celine Vens, Leander Schietgat, Kurt De Grave, Raquel Norel, DREAM Olfaction Prediction Consortium, Gustavo Stolovitzky, Guillermo A Cecchi, Leslie B Vosshall, and Pablo Meyer · 2017
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A network perspective on stratification of Multi-Label data
Piotr Szymański and Tomasz Kajdanowicz · 2017
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MoleculeNet: a benchmark for molecular machine learning
Zhenqin Wu, Bharath Ramsundar, Evan N Feinberg, Joseph Gomes, Caleb Geniesse, Aneesh S Pappu, Karl Leswing, and Vijay Pande · 2018
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Powerful, transferable representations for molecules through intelligent task selection in deep multitask networks
Clyde Fare, Lukas Turcani, and Edward O Pyzer-Knapp · 2018
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DeepNose: Using artificial neural networks to represent the space of odorants
Ngoc Tran, Daniel Kepple, Sergey A Shuvaev, and Alexei A Koulakov · 2018
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John B O Mitchell · 2014
Cited alongside, same era.
Molecular similarity in medicinal chemistry
Gerald Maggiora, Martin Vogt, Dagmar Stumpfe, and Jürgen Bajorath · 2014
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Decaf: A deep convolutional activation feature for generic visual recognition
Jeff Donahue, Yangqing Jia, Oriol Vinyals, Judy Hoffman, Ning Zhang, Eric Tzeng, and Trevor Darrell · 2014
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Cnn features off-the-shelf: an astounding baseline for recognition
Ali Sharif Razavian, Hossein Azizpour, Josephine Sullivan, and Stefan Carlsson · 2014
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Convolutional Networks on Graphs for Learning Molecular Fingerprints
David K Duvenaud, Dougal Maclaurin, Jorge Iparraguirre, Rafael Gómez-Bombarell, Timothy Hirzel, Alán Aspuru-Guzik, and Ryan P Adams · 2015
Cited alongside, same era.
Using goal-driven deep learning models to understand sensory cortex
Daniel L K Yamins and James J DiCarlo · 2016
Cited alongside, same era.
Later among the works it cites.
Predictive modeling for odor character of a chemical using machine learning combined with natural language processing
Yuji Nozaki and Takamichi Nakamoto · 2018
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Predicting natural language descriptions of mono-molecular odorants
E Darío Gutiérrez, Amit Dhurandhar, Andreas Keller, Pablo Meyer, and Guillermo A Cecchi · 2018
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Mordred: a molecular descriptor calculator
Hirotomo Moriwaki, Yu-Shi Tian, Norihito Kawashita, and Tatsuya Takagi · 2018
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BERT: Pre-training of deep bidirectional transformers for language understanding
Jacob Devlin, Ming-Wei Chang, Kenton Lee, and Kristina Toutanova · 2018
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Automatic chemical design using a Data-Driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer N Wei, David Duvenaud, José Miguel Hernández-Lobato, Benjamín Sánchez-Lengeling, Dennis Sheberla, Jorge Aguilera-Iparraguirre, Timothy D Hirzel, Ryan P Adams, and Alán Aspuru-Guzik · 2018
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Perfume in the Bible
Charles Sell · 2019
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A comprehensive survey on graph neural networks
Zonghan Wu, Shirui Pan, Fengwen Chen, Guodong Long, Chengqi Zhang, and Philip S. Yu · 2019
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Visualizing and measuring the geometry of BERT
Andy Coenen, Emily Reif, Ann Yuan, Been Kim, Adam Pearce, Fernanda Viégas, and Martin Wattenberg · 2019
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Deep learning enables rapid identification of potent DDR1 kinase inhibitors
Alex Zhavoronkov, Yan A Ivanenkov, Alex Aliper, Mark S Veselov, Vladimir A Aladinskiy, Anastasiya V Aladinskaya, Victor A Terentiev, Daniil A Polykovskiy, Maksim D Kuznetsov, Arip Asadulaev, Yury Volkov, Artem Zholus, Rim R Shayakhmetov, Alexander Zhebrak, Lidiya I Minaeva, Bogdan A Zagribelnyy, Lennart H Lee, Richard Soll, David Madge, Li Xing, Tao Guo, and Alán Aspuru-Guzik · 2019
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http://www.thegoodscentscompany.com/
The good scents company - flavor, fragrance, food and cosmetics ingredients information · 2019
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