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Chemical space is so large that brute force searches for new interesting molecules are infeasible.
On the likelihood that one unknown probability exceeds another in view of the evidence of two samples
Thompson, William R · 1933
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Density-functional approximation for the correlation energy of the inhomogeneous electron gas
Perdew, John P · 1986
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Learning from delayed rewards
Watkins, Christopher John Cornish Hellaby · 1989
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Density-functional thermochemistry. III. The role of exact exchange
Becke, Axel D · 1993
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Efficient global optimization of expensive black-box functions
Jones, Donald R, Schonlau, Matthias, and Welch, William J · 1998
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A Bayesian approach to on-line learning
Opper, Manfred · 1998
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A family of algorithms for approximate Bayesian inference
Minka, Thomas P · 2001
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Balanced basis sets of split valence triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
Weigend, Florian and Ahlrichs, Reinhart · 2005
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Design rules for donors in bulk-heterojunction solar cells–towards 10% energy-conversion efficiency
Scharber, M. C., Mühlbacher, D., Koppe, M., Denk, P., Waldauf, C., Heeger, A. J., and Brabec, C. J · 2006
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The tradeoffs of large scale learning
Bousquet, Olivier and Bottou, Léon · 2008
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Design rules for donors in bulk-heterojunction tandem solar cells? towards 15% energy-conversion efficiency
Dennler, G., Scharber, M. C., Ameri, T., Denk, P., Forberich, K., Waldauf, C., and Brabec, C. J · 2008
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Combinatorial Materials Sciences: Experimental Strategies for Accelerated Knowledge Discovery
Rajan, Krishna · 2008
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Batch Bayesian optimization via simulation matching
Azimi, Javad, Fern, Alan, and Fern, Xiaoli Z · 2010
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Kriging is well-suited to parallelize optimization
Ginsbourger, David, Le Riche, Rodolphe, and Carraro, Laurent · 2010
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Extended-connectivity fingerprints
Rogers, David and Hahn, Mathew · 2010
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An empirical evaluation of Thompson sampling
Chapelle, Olivier and Li, Lihong · 2011
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Dealing with asynchronicity in parallel Gaussian process based global optimization
Ginsbourger, David, Janusevskis, Janis, and Le Riche, Rodolphe · 2011
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The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid
Hachmann, Johannes, Olivares-Amaya, Roberto, Atahan-Evrenk, Sule, Amador-Bedolla, Carlos, Sanchez-Carrera, Roel S., Gold-Parker, Aryeh, Vogt, Leslie, Brockway, Anna M., and Aspuru-Guzik, Alan · 2011
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The enumeration of chemical space
Reymond, Jean-Louis, Ruddigkeit, Lars, Blum, Lorenz, and van Deursen, Ruud · 2012
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Practical Bayesian optimization of machine learning algorithms
Probabilistic backpropagation for scalable learning of bayesian neural networks
Hernández-Lobato, José Miguel and Adams, Ryan P · 2015
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Deep neural nets as a method for quantitative structure–activity relationships
Ma, Junshui, Sheridan, Robert P., Liaw, Andy, Dahl, George E., and Svetnik, Vladimir · 2015
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Differentiating the multipoint expected improvement for optimal batch design
Marmin, Sébastien, Chevalier, Clément, and Ginsbourger, David · 2015
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What is high-throughput virtual screening? A perspective from organic materials discovery
Pyzer-Knapp, Edward O., Suh, Changwon, Gómez-Bombarelli, Rafael, Aguilera-Iparraguirre, Jorge, and Aspuru-Guzik, Alán · 2015
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Massively multitask networks for drug discovery
Ramsundar, Bharath, Kearnes, Steven, Riley, Patrick, Webster, Dale, Konerding, David, and Pande, Vijay · 2015
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Snoek, Jasper, Larochelle, Hugo, and Adams, Ryan P · 2012
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Fast computation of the multi-points expected improvement with applications in batch selection
Chevalier, Clément and Ginsbourger, David · 2013
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Parallel Gaussian process optimization with upper confidence bound and pure exploration
Contal, Emile, Buffoni, David, Robicquet, Alexandre, and Vayatis, Nicolas · 2013
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The Open Access Malaria Box: A Drug Discovery Catalyst for Neglected Diseases
Spangenberg, Thomas, Burrows, Jeremy N., Kowalczyk, Paul, McDonald, Simon, Wells, Timothy N. C., and Willis, Paul · 2013
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Parallelizing exploration-exploitation tradeoffs in Gaussian process bandit optimization
Desautels, Thomas, Krause, Andreas, and Burdick, Joel W · 2014
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Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project
Hachmann, Johannes, Olivares-Amaya, Roberto, Jinich, Adrian, Appleton, Anthony L., Blood-Forsythe, Martin A., Seress, László R., Román-Salgado, Carolina, Trepte, Kai, Atahan-Evrenk, Sule, Er, Süleyman, Shrestha, Supriya, Mondal, Rajib, Sokolov, Anatoliy, Bao, Zhenan, and Aspuru-Guzik, Alán · 2014
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Predictive entropy search for efficient global optimization of black-box functions
Hernández-Lobato, José Miguel, Hoffman, Matthew W, and Ghahramani, Zoubin · 2014
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Parallel predictive entropy search for batch global optimization of expensive objective functions
Shah, Amar and Ghahramani, Zoubin · 2015
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Scalable Bayesian optimization using deep neural networks
Snoek, Jasper, Rippel, Oren, Swersky, Kevin, Kiros, Ryan, Satish, Nadathur, Sundaram, Narayanan, Patwary, Md. Mostofa Ali, Prabhat, and Adams, Ryan P · 2015
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Dropout as a bayesian approximation: Representing model uncertainty in deep learning
Gal, Yarin and Ghahramani, Zoubin · 2016
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Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach
Gómez-Bombarelli, Rafael, Aguilera-Iparraguirre, Jorge, Hirzel, Timothy D., Duvenaud, David, Maclaurin, Dougal, Blood-Forsythe, Martin A., Chae, Hyun Sik, Einzinger, Markus, Ha, Dong-Gwang, Wu, Tony, Markopoulos, Georgios, Jeon, Soonok, Kang, Hosuk, Miyazaki, Hiroshi, Numata, Masaki, Kim, Sunghan, Huang, Wenliang, Hong, Seong Ik, Baldo, Marc, Adams, Ryan P., and Aspuru-Guzik, Alán · 2016
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Batch Bayesian optimization via local penalization
González, J., Dai, Z., Hennig, P., and Lawrence, N · 2016
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Deeptox: Toxicity prediction using deep learning
Mayr, Andreas, Klambauer, Günter, Unterthiner, Thomas, and Hochreiter, Sepp · 2016
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Parallel Bayesian global optimization of expensive functions
Wang, Jialei, Clark, Scott C, Liu, Eric, and Frazier, Peter I · 2016
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The parallel knowledge gradient method for batch Bayesian optimization
Wu, Jian and Frazier, Peter · 2016
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