Constrained Bayesian Optimization for Automatic Chemical Design

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Constrained Bayesian Optimization for Automatic Chemical Design

16 September 2017

Ryan-Rhys Griffiths

José Miguel Hernández-Lobato

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Papers citing "Constrained Bayesian Optimization for Automatic Chemical Design"

17 / 67 papers shown

Title
A Unifying Framework for Gaussian Process Pseudo-Point Approximations using Power Expectation Propagation T. Bui Josiah Yan Richard Turner 73 25 0 23 May 2016
Theano: A Python framework for fast computation of mathematical expressions The Theano Development Team Rami Al-Rfou Guillaume Alain Amjad Almahairi Christof Angermüller ... Kelvin Xu Lijun Xue Li Yao Saizheng Zhang Ying Zhang 203 2,340 0 09 May 2016
Generating Sentences from a Continuous Space Samuel R. Bowman Luke Vilnis Oriol Vinyals Andrew M. Dai Rafal Jozefowicz Samy Bengio DRL 113 2,364 0 19 Nov 2015
Convolutional Networks on Graphs for Learning Molecular Fingerprints David Duvenaud D. Maclaurin J. Aguilera-Iparraguirre Rafael Gómez-Bombarelli Timothy D. Hirzel Alán Aspuru-Guzik Ryan P. Adams GNN 223 3,357 0 30 Sep 2015
Bayesian Optimization of Text Representations Dani Yogatama Noah A. Smith BDL 192 42 0 02 Mar 2015
Scalable Bayesian Optimization Using Deep Neural Networks Jasper Snoek Oren Rippel Kevin Swersky Ryan Kiros N. Satish N. Sundaram Md. Mostofa Ali Patwary P. Prabhat Ryan P. Adams BDL UQCV 95 1,045 0 19 Feb 2015
DRAW: A Recurrent Neural Network For Image Generation Karol Gregor Ivo Danihelka Alex Graves Danilo Jimenez Rezende Daan Wierstra GAN DRL 173 1,961 0 16 Feb 2015
Massively Multitask Networks for Drug Discovery Bharath Ramsundar S. Kearnes Patrick F. Riley D. Webster D. Konerding Vijay S. Pande 97 472 0 06 Feb 2015
Adam: A Method for Stochastic Optimization Diederik P. Kingma Jimmy Ba ODL 2.0K 150,312 0 22 Dec 2014
Semi-Supervised Learning with Deep Generative Models Diederik P. Kingma Danilo Jimenez Rezende S. Mohamed Max Welling GAN SSL BDL 91 2,742 0 20 Jun 2014
An Entropy Search Portfolio for Bayesian Optimization Bobak Shahriari Ziyun Wang Matthew W. Hoffman Alexandre Bouchard-Côté Nando de Freitas 61 57 0 18 Jun 2014
Bayesian Optimization with Unknown Constraints M. Gelbart Jasper Snoek Ryan P. Adams 88 450 0 22 Mar 2014
Bayesian Multi-Scale Optimistic Optimization Ziyun Wang B. Shakibi L. Jin Nando de Freitas 120 95 0 27 Feb 2014
Bayesian Optimization in a Billion Dimensions via Random Embeddings Ziyun Wang Frank Hutter M. Zoghi David Matheson Nando de Freitas 173 446 0 09 Jan 2013
Theano: new features and speed improvements Frédéric Bastien Pascal Lamblin Razvan Pascanu James Bergstra Ian Goodfellow Arnaud Bergeron Nicolas Bouchard David Warde-Farley Yoshua Bengio 97 1,419 0 23 Nov 2012
Practical Bayesian Optimization of Machine Learning Algorithms Jasper Snoek Hugo Larochelle Ryan P. Adams 369 7,957 0 13 Jun 2012
Gaussian Process Optimization in the Bandit Setting: No Regret and Experimental Design Niranjan Srinivas Andreas Krause Sham Kakade Matthias Seeger 152 1,624 0 21 Dec 2009