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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Materials Informatics: An Algorithmic Design Rule B. Bishnoi 14 0 0 05 May 2023
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Molecular Design Based on Integer Programming and Splitting Data Sets by Hyperplanes Jianshen Zhu Naveed Ahmed Azam Kazuya Haraguchi Liang Zhao H. Nagamochi Tatsuya Akutsu 24 0 0 27 Apr 2023
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An Equivariant Generative Framework for Molecular Graph-Structure Co-Design Zaixin Zhang Qi Liu Cheekong Lee Chang-Yu Hsieh Enhong Chen 24 18 0 12 Apr 2023
ChemCrow: Augmenting large-language models with chemistry tools Andres M Bran Sam Cox Oliver Schilter Carlo Baldassari Andrew D. White P. Schwaller LLMAG 34 361 0 11 Apr 2023
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Artificial Intelligence for Dementia Research Methods Optimization M. Bucholc C. James Ahmad Al Khleifat A. Badhwar Natasha Clarke ... S. Tamburin H. Tantiangco I. Lourida David J. Llewellyn J. Ranson 10 15 0 02 Mar 2023
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CHA2: CHemistry Aware Convex Hull Autoencoder Towards Inverse Molecular Design M. S. Ghaemi Hang Hu A. Hu H. K. Ooi BDL 27 0 0 21 Feb 2023
Discouraging posterior collapse in hierarchical Variational Autoencoders using context Anna Kuzina Jakub M. Tomczak BDL DRL 23 1 0 20 Feb 2023
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Molecular design method based on novel molecular representation and variational auto-encoder Li Kai Liu Ning Z. Wei Gao Ming DRL 12 2 0 20 Feb 2023
Knowledge-augmented Graph Machine Learning for Drug Discovery: A Survey from Precision to Interpretability Zhiqiang Zhong A. Barkova Davide Mottin 24 8 0 16 Feb 2023
Conditional deep generative models as surrogates for spatial field solution reconstruction with quantified uncertainty in Structural Health Monitoring applications Nicholas E. Silionis Theodora Liangou K. Anyfantis AI4CE 26 0 0 14 Feb 2023
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3D Molecular Generation via Virtual Dynamics Shuqi Lu Lin Yao X. Chen Hang Zheng Di He Guolin Ke DiffM 26 7 0 12 Feb 2023
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Sample-efficient Multi-objective Molecular Optimization with GFlowNets Yiheng Zhu Jialun Wu Chaowen Hu Jiahuan Yan Chang-Yu Hsieh Tingjun Hou Jian Wu 27 32 0 08 Feb 2023
Recent advances in the Self-Referencing Embedding Strings (SELFIES) library Alston Lo R. Pollice AkshatKumar Nigam Andrew D. White Mario Krenn Alán Aspuru-Guzik 29 6 0 07 Feb 2023
Proposing Novel Extrapolative Compounds by Nested Variational Autoencoders Yoshihiro Osakabe A. Asahara DRL 25 0 0 06 Feb 2023
Latent Space Bayesian Optimization with Latent Data Augmentation for Enhanced Exploration O. Boyar Ichiro Takeuchi BDL 26 3 0 05 Feb 2023
De Novo Molecular Generation via Connection-aware Motif Mining Zijie Geng Shufang Xie Yingce Xia Lijun Wu Tao Qin Jie Wang Yongdong Zhang Feng Wu Tie-Yan Liu 27 32 0 02 Feb 2023
$$\rm A^2Q$: Aggregation-Aware Quantization for Graph Neural Networks$ $\rm A^2Q$ : Aggregation-Aware Quantization for Graph Neural Networks Zeyu Zhu Fanrong Li Zitao Mo Qinghao Hu Gang Li Zejian Liu Xiaoyao Liang Jian Cheng GNN MQ 34 4 0 01 Feb 2023
Are Random Decompositions all we need in High Dimensional Bayesian Optimisation? Juliusz Ziomek Haitham Bou-Ammar 41 22 0 30 Jan 2023
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Domain-Agnostic Molecular Generation with Chemical Feedback Yin Fang Ningyu Zhang Zhuo Chen Lingbing Guo Xiaohui Fan Huajun Chen 36 11 0 26 Jan 2023
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Decoding Structure-Spectrum Relationships with Physically Organized Latent Spaces Zhu Liang Matthew R. Carbone Wei Chen Fanchen Meng Eli Stavitski D. Lu M. Hybertsen Xiaohui Qu 16 7 0 11 Jan 2023
Discovery of structure-property relations for molecules via hypothesis-driven active learning over the chemical space Ayana Ghosh Sergei V. Kalinin M. Ziatdinov 17 8 0 06 Jan 2023