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Models that accurately predict properties based on chemical structure are valuable tools in drug discovery.
Analyzing learned molecular representations for property prediction
Kevin Yang, Kyle Swanson, Wengong Jin, Connor Coley, Philipp Eiden, Hua Gao, Angel Guzman-Perez, Timothy Hopper, Brian Kelley, Miriam Mathea, Andrew Palmer, Volker Settels, Tommi Jaakkola, Klavs Jensen, and Regina Barzilay · 1904
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John MacCuish, Christos Nicolaou, and Norah E MacCuish · 2001
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Reoptimization of MDL keys for use in drug discovery
Joseph L Durant, Burton A Leland, Douglas R Henry, and James G Nourse · 2002
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Language models are Few-Shot learners
Tom B Brown, Benjamin Mann, Nick Ryder, Melanie Subbiah, Jared Kaplan, Prafulla Dhariwal, Arvind Neelakantan, Pranav Shyam, Girish Sastry, Amanda Askell, Sandhini Agarwal, Ariel Herbert-Voss, Gretchen Krueger, Tom Henighan, Rewon Child, Aditya Ramesh, Daniel M Ziegler, Jeffrey Wu, Clemens Winter, Christopher Hesse, Mark Chen, Eric Sigler, Mateusz Litwin, Scott Gray, Benjamin Chess, Jack Clark, Christopher Berner, Sam McCandlish, Alec Radford, Ilya Sutskever, and Dario Amodei · 2005
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Extended-Connectivity fingerprints
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Hansch analysis 50 years on
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ChEMBL: a large-scale bioactivity database for drug discovery
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Convolutional networks on graphs for learning molecular fingerprints
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Andreas Mayr, Günter Klambauer, Thomas Unterthiner, and Sepp Hochreiter · 2015
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Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations
Robin Winter, Floriane Montanari, Frank Noé, and Djork Arné Clevert · 2019
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SMILES-BERT: Large scale unsupervised Pre-Training for molecular property prediction
Sheng Wang, Yuzhi Guo, Yuhong Wang, Hongmao Sun, and Junzhou Huang · 2019
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Deep Learning for the Life Sciences: Applying Deep Learning to Genomics, Microscopy, Drug Discovery, and More
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Molecular representation learning with language models and domain-relevant auxiliary tasks
Benedek Fabian, Thomas Edlich, Héléna Gaspar, Marwin Segler, Joshua Meyers, Marco Fiscato, and Mohamed Ahmed · 2020
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