Automatic chemical design using a data-driven continuous representation of molecules

7 October 2016

Rafael Gómez-Bombarelli

Jennifer N. Wei

David Duvenaud

José Miguel Hernández-Lobato

Benjamín Sánchez-Lengeling

Dennis Sheberla

J. Aguilera-Iparraguirre

Papers citing "Automatic chemical design using a data-driven continuous representation of molecules"

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Title
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Data-Driven Approach to Encoding and Decoding 3-D Crystal Structures Jordan Hoffmann Louis Maestrati Yoshihide Sawada Jian Tang Jean Michel D. Sellier Yoshua Bengio DiffM 3DV 27 66 0 03 Sep 2019
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HPC AI500: A Benchmark Suite for HPC AI Systems Zihan Jiang Wanling Gao Lei Wang Xingwang Xiong Yuchen Zhang ... Yunquan Zhang Shengzhong Feng KenLi Li Weijia Xu Jianfeng Zhan ELM 24 40 0 27 Jul 2019
Discrete Object Generation with Reversible Inductive Construction Ari Seff Wenda Zhou Farhan N. Damani A. Doyle Ryan P. Adams 16 30 0 18 Jul 2019
The continuous Bernoulli: fixing a pervasive error in variational autoencoders G. Loaiza-Ganem John P. Cunningham DRL 29 83 0 16 Jul 2019
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Generating Sentences from Disentangled Syntactic and Semantic Spaces Yu Bao Hao Zhou Shujian Huang Lei Li Lili Mou Olga Vechtomova Xinyu Dai Jiajun Chen DRL 21 107 0 06 Jul 2019
Generative Models for Automatic Chemical Design Daniel Schwalbe-Koda Rafael Gómez-Bombarelli MedIm AI4CE 32 81 0 02 Jul 2019
Mixed-Variable Bayesian Optimization Erik A. Daxberger Anastasia Makarova M. Turchetta Andreas Krause 24 51 0 02 Jul 2019
Molecular Property Prediction: A Multilevel Quantum Interactions Modeling Perspective Chengqiang Lu Qi Liu Chao Wang Zhenya Huang Peize Lin Lixin He AI4CE 22 191 0 25 Jun 2019
Alchemy: A Quantum Chemistry Dataset for Benchmarking AI Models Guangyong Chen Pengfei Chen Chang-Yu Hsieh Chee-Kong Lee B. Liao ... J. Qiu Qiming Sun Jie Tang R. Zemel Shengyu Zhang 24 75 0 22 Jun 2019
A Model to Search for Synthesizable Molecules John Bradshaw Brooks Paige Matt J. Kusner Marwin H. S. Segler José Miguel Hernández-Lobato 19 108 0 12 Jun 2019
Hierarchical Graph-to-Graph Translation for Molecules Wengong Jin Regina Barzilay Tommi Jaakkola 28 16 0 11 Jun 2019
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