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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Multi-Objective Latent Space Optimization of Generative Molecular Design Models Naﬁz Abeer Nathan M. Urban Ryan Weil Francis J. Alexander Byung-Jun Yoon 23 16 0 01 Mar 2022
Bayesian Sequential Stacking Algorithm for Concurrently Designing Molecules and Synthetic Reaction Networks Qi Zhang Chang Liu Stephen Wu Ryo Yoshida BDL 42 3 0 01 Mar 2022
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Graph Masked Autoencoders with Transformers Sixiao Zhang Hongxu Chen Haoran Yang Xiangguo Sun Philip S. Yu Guandong Xu 21 18 0 17 Feb 2022
Learning to Discover Medicines T. Nguyen Thin Nguyen T. Tran 34 1 0 14 Feb 2022
MGCVAE: Multi-objective Inverse Design via Molecular Graph Conditional Variational Autoencoder Myeong-Sung Lee K. Min 38 41 0 14 Feb 2022
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Physical Design using Differentiable Learned Simulators Kelsey R. Allen Tatiana López-Guevara Kimberly L. Stachenfeld Alvaro Sanchez-Gonzalez Peter W. Battaglia Jessica B. Hamrick Tobias Pfaff AI4CE 29 42 0 01 Feb 2022
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Autoencoding Hyperbolic Representation for Adversarial Generation Eric Qu Dongmian Zou GAN 36 4 0 30 Jan 2022
FastFlows: Flow-Based Models for Molecular Graph Generation Nathan C. Frey V. Gadepally Bharath Ramsundar 19 12 0 28 Jan 2022
Biases in In Silico Evaluation of Molecular Optimization Methods and Bias-Reduced Evaluation Methodology Hiroshi Kajino Kohei Miyaguchi Takayuki Osogami 59 1 0 28 Jan 2022
Local Latent Space Bayesian Optimization over Structured Inputs Natalie Maus Haydn Thomas Jones Juston Moore Matt J. Kusner John Bradshaw Jacob R. Gardner BDL 61 69 0 28 Jan 2022
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Variational Autoencoder based Metamodeling for Multi-Objective Topology Optimization of Electrical Machines Vivek Parekh D. Flore S. Schöps AI4CE 11 10 0 21 Jan 2022
Improving VAE based molecular representations for compound property prediction Ani Tevosyan L. Khondkaryan Hrant Khachatrian G. Tadevosyan L. Apresyan N. Babayan H. Stopper Zaven Navoyan DRL 18 9 0 13 Jan 2022
On the Size and Width of the Decoder of a Boolean Threshold Autoencoder Tatsuya Akutsu A. Melkman AI4CE 11 1 0 21 Dec 2021
A Binded VAE for Inorganic Material Generation Fouad Oubari Antoine de Mathelin Rodrigue Décatoire Mathilde Mougeot 11 2 0 17 Dec 2021
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Permutation Equivariant Generative Adversarial Networks for Graphs Yoann Boget Magda Gregorova Alexandros Kalousis GAN 16 0 0 07 Dec 2021
Genetic Algorithm for Constrained Molecular Inverse Design Yurim Lee Gydam Choi Minsug Yoon Cheongwon Kim 29 1 0 07 Dec 2021
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 133 142 0 06 Dec 2021
Sample-Efficient Generation of Novel Photo-acid Generator Molecules using a Deep Generative Model Samuel C. Hoffman Vijil Chenthamarakshan Dmitry Zubarev Daniel P. Sanders Payel Das 44 5 0 02 Dec 2021
Bayesian Optimization over Permutation Spaces Aryan Deshwal Syrine Belakaria J. Doppa D. Kim 22 21 0 02 Dec 2021
HelixMO: Sample-Efficient Molecular Optimization in Scene-Sensitive Latent Space Zhiyuan Chen Xiaomin Fang Zixu Hua Yueyang Huang Fan Wang Hua Wu MedIm 27 2 0 30 Nov 2021
Molecular Attributes Transfer from Non-Parallel Data Shuangjia Zheng Ying Song Zhang Pan Chengtao Li Le Song Yuedong Yang 27 0 0 30 Nov 2021
Learning Conditional Invariance through Cycle Consistency M. Samarin V. Nesterov Mario Wieser Aleksander Wieczorek S. Parbhoo Volker Roth 39 3 0 25 Nov 2021
LSP : Acceleration and Regularization of Graph Neural Networks via Locality Sensitive Pruning of Graphs Eitan Kosman J. Oren Dotan Di Castro 40 0 0 10 Nov 2021
Structure-aware generation of drug-like molecules Pavol Drotár Arian R. Jamasb Ben Day Cătălina Cangea Pietro Lio 39 17 0 07 Nov 2021
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Combining Latent Space and Structured Kernels for Bayesian Optimization over Combinatorial Spaces Aryan Deshwal J. Doppa BDL 35 42 0 01 Nov 2021
Decoupled coordinates for machine learning-based molecular fragment linking Markus Fleck Noah Weber Christopher Trummer 25 3 0 01 Nov 2021
Conditioning Sparse Variational Gaussian Processes for Online Decision-making Wesley J. Maddox Samuel Stanton A. Wilson 24 28 0 28 Oct 2021
A machine learning approach for fighting the curse of dimensionality in global optimization J. Schumann Alejandro M. Aragón 28 2 0 28 Oct 2021