Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories
暂无分享,去创建一个
Alán Aspuru-Guzik | Loïc M Roch | Florian Häse | Alán Aspuru-Guzik | A. Aspuru‐Guzik | L. Roch | F. Häse
[1] Graham R Fleming,et al. Lessons from nature about solar light harvesting. , 2011, Nature chemistry.
[2] Carlos A. Coello Coello,et al. An Overview of Weighted and Unconstrained Scalarizing Functions , 2017, EMO.
[3] W. Stadler. Multicriteria Optimization in Engineering and in the Sciences , 1988 .
[4] Jason E. Hein,et al. Real-time HPLC-MS reaction progress monitoring using an automated analytical platform , 2017 .
[5] J. I. The Design of Experiments , 1936, Nature.
[6] T. Renger,et al. How proteins trigger excitation energy transfer in the FMO complex of green sulfur bacteria. , 2006, Biophysical journal.
[7] Christos N. Markides,et al. Analysis and optimisation of packed-bed thermal reservoirs for electricity storage applications , 2016 .
[8] Wolfgang Ponweiser,et al. Multiobjective Optimization on a Limited Budget of Evaluations Using Model-Assisted -Metric Selection , 2008, PPSN.
[9] Alán Aspuru-Guzik,et al. Phoenics: A Bayesian Optimizer for Chemistry , 2018, ACS central science.
[10] Kaisa Miettinen,et al. Nonlinear multiobjective optimization , 1998, International series in operations research and management science.
[11] Klavs F. Jensen,et al. Automated Multitrajectory Method for Reaction Optimization in a Microfluidic System using Online IR Analysis , 2012 .
[12] B. Matthews,et al. Chlorophyll arrangement in a bacteriochlorophyll protein from Chlorobium limicola , 1975, Nature.
[13] Tobias Kramer,et al. Exciton Dynamics Lab for Light-Harvesting Complexes (GPU-HEOM) , 2012 .
[14] I. Y. Kim,et al. Adaptive weighted-sum method for bi-objective optimization: Pareto front generation , 2005 .
[15] Ulf Schlichtmann,et al. A Successive Approach to Compute the Bounded Pareto Front of Practical Multiobjective Optimization Problems , 2009, SIAM J. Optim..
[16] V. May,et al. Charge and Energy Transfer Dynamics in Molecular Systems: MAY:CHARGE TRANSFER 3ED O-BK , 2011 .
[17] Joseph G. Pigeon,et al. Statistics for Experimenters: Design, Innovation and Discovery , 2006, Technometrics.
[18] Bijay Ketan Panigrahi,et al. Hydro-thermal-wind scheduling employing novel ant lion optimization technique with composite ranking index , 2016 .
[19] John A. Nelder,et al. A Simplex Method for Function Minimization , 1965, Comput. J..
[20] J. Leegwater,et al. Coherent Versus Incoherent Energy Transfer and Trapping in Photosynthetic Antenna Complexes , 1996, EQEC'96. 1996 European Quantum Electronic Conference.
[21] Alán Aspuru-Guzik,et al. ChemOS: An orchestration software to democratize autonomous discovery , 2020, PloS one.
[22] Klavs F Jensen,et al. An integrated microreactor system for self-optimization of a Heck reaction: from micro- to mesoscale flow systems. , 2010, Angewandte Chemie.
[23] B. J. McCoy,et al. Optimization of thermal energy storage in packed columns , 1985 .
[24] Jasper Snoek,et al. Input Warping for Bayesian Optimization of Non-Stationary Functions , 2014, ICML.
[25] Thomas Renger,et al. Light harvesting in photosystem II core complexes is limited by the transfer to the trap: can the core complex turn into a photoprotective mode? , 2008, Journal of the American Chemical Society.
[26] Junichi Murata,et al. General Subpopulation Framework and Taming the Conflict Inside Populations , 2015, Evolutionary Computation.
[27] Peter R Wiecha,et al. Evolutionary Multi-Objective Optimisation of Colour Pixels based on Dielectric Nano-Antennas , 2016, 1609.06709.
[28] Ching-Lai Hwang,et al. Multiple Objective Decision Making , 1994 .
[29] Jasper Snoek,et al. Practical Bayesian Optimization of Machine Learning Algorithms , 2012, NIPS.
[30] Rahul Rao,et al. Autonomy in materials research: a case study in carbon nanotube growth , 2016 .
[31] Alán Aspuru-Guzik,et al. PHOENICS: A universal deep Bayesian optimizer , 2018, 1801.01469.
[32] Michel Feidt,et al. Thermo-economic optimization of Stirling heat pump by using non-dominated sorting genetic algorithm , 2015 .
[33] G. Fleming,et al. On the adequacy of the Redfield equation and related approaches to the study of quantum dynamics in electronic energy transfer. , 2009, The Journal of chemical physics.
[34] R. Marler,et al. The weighted sum method for multi-objective optimization: new insights , 2010 .
[35] Victor Picheny,et al. Multiobjective optimization using Gaussian process emulators via stepwise uncertainty reduction , 2013, Statistics and Computing.
[36] Joshua D. Knowles,et al. ParEGO: a hybrid algorithm with on-line landscape approximation for expensive multiobjective optimization problems , 2006, IEEE Transactions on Evolutionary Computation.
[37] Leroy Cronin,et al. Networking Chemical Robots Using Twitter for #RealTimeChem , 2018 .
[38] C. G. Broyden. The Convergence of a Class of Double-rank Minimization Algorithms 2. The New Algorithm , 1970 .
[39] Y. Tanimura. Reduced hierarchy equations of motion approach with Drude plus brownian spectral distribution: probing electron transfer processes by means of two-dimensional correlation spectroscopy. , 2012, The Journal of chemical physics.
[40] James Kennedy,et al. The particle swarm: social adaptation of knowledge , 1997, Proceedings of 1997 IEEE International Conference on Evolutionary Computation (ICEC '97).
[41] Daniel Hern'andez-Lobato,et al. Predictive Entropy Search for Multi-objective Bayesian Optimization with Constraints , 2016, Neurocomputing.
[42] Kalyanmoy Deb,et al. A fast and elitist multiobjective genetic algorithm: NSGA-II , 2002, IEEE Trans. Evol. Comput..
[43] A. Messac,et al. The normalized normal constraint method for generating the Pareto frontier , 2003 .
[44] Martin D. Burke,et al. Synthesis of many different types of organic small molecules using one automated process , 2015, Science.
[45] A. Haselbacher,et al. Constrained multi-objective optimization of thermocline packed-bed thermal-energy storage , 2018 .
[46] Mark J. Anderson,et al. DOE Simplified: Practical Tools for Effective Experimentation , 2000 .
[47] Jared L. Cohon,et al. Multiobjective programming and planning , 2004 .
[48] Thomas Renger,et al. Spectroscopic properties of reaction center pigments in photosystem II core complexes: revision of the multimer model. , 2008, Biophysical journal.
[49] Geoffrey R Akien,et al. Online quantitative mass spectrometry for the rapid adaptive optimisation of automated flow reactors , 2016 .
[50] Martyn Poliakoff,et al. Adaptive Process Optimization for Continuous Methylation of Alcohols in Supercritical Carbon Dioxide , 2011 .
[51] John E. Dennis,et al. Normal-Boundary Intersection: A New Method for Generating the Pareto Surface in Nonlinear Multicriteria Optimization Problems , 1998, SIAM J. Optim..
[52] R. Kubo,et al. Time Evolution of a Quantum System in Contact with a Nearly Gaussian-Markoffian Noise Bath , 1989 .
[53] Yacov Y. Haimes,et al. Multiobjective Decision Making: Theory and Methodology , 1983 .
[54] Martyn Poliakoff,et al. The Effect of Self-Optimisation Targets on the Methylation of Alcohols Using Dimethyl Carbonate in Supercritical CO2 , 2012, Journal of Flow Chemistry.
[55] Petros Koumoutsakos,et al. Reducing the Time Complexity of the Derandomized Evolution Strategy with Covariance Matrix Adaptation (CMA-ES) , 2003, Evolutionary Computation.
[56] Silvana M. B. Afonso,et al. A modified NBI and NC method for the solution of N-multiobjective optimization problems , 2012 .
[57] Martin D Burke,et al. The Molecular Industrial Revolution: Automated Synthesis of Small Molecules. , 2018, Angewandte Chemie.
[58] K. B. Whaley,et al. Using coherence to enhance function in chemical and biophysical systems , 2017, Nature.
[59] A. Messac,et al. Normal Constraint Method with Guarantee of Even Representation of Complete Pareto Frontier , 2004 .
[60] Ching-Lai Hwang,et al. Fuzzy Multiple Attribute Decision Making - Methods and Applications , 1992, Lecture Notes in Economics and Mathematical Systems.
[61] Kwei-Jay Lin,et al. A theory of lexicographic multi-criteria optimization , 1996, Proceedings of ICECCS '96: 2nd IEEE International Conference on Engineering of Complex Computer Systems (held jointly with 6th CSESAW and 4th IEEE RTAW).
[62] Tobias Kramer,et al. Disentangling electronic and vibronic coherences in two-dimensional echo spectra. , 2013, The journal of physical chemistry. B.
[63] Adam P. Willard,et al. Hot charge-transfer excitons set the time limit for charge separation at donor/acceptor interfaces in organic photovoltaics. , 2013, Nature materials.
[64] Peter J. Fleming,et al. An Overview of Evolutionary Algorithms in Multiobjective Optimization , 1995, Evolutionary Computation.
[65] P. E. Keivanidis,et al. Visualizing charge separation in bulk heterojunction organic solar cells , 2013, Nature Communications.
[66] Yacov Y. Haimes,et al. Integrated System Identification and Optimization , 1973 .
[67] John C. deMello,et al. Tuning reaction products by constrained optimisation , 2017 .
[68] Thomas Renger,et al. Structure-based simulation of linear optical spectra of the CP43 core antenna of photosystem II , 2011, Photosynthesis Research.
[69] M. Emmerich,et al. The computation of the expected improvement in dominated hypervolume of Pareto front approximations , 2008 .
[70] F. Waltz. An engineering approach: Hierarchical optimization criteria , 1967, IEEE Transactions on Automatic Control.
[71] Nikolaus Hansen,et al. Completely Derandomized Self-Adaptation in Evolution Strategies , 2001, Evolutionary Computation.
[72] C. Kreisbeck,et al. Modelling of oscillations in two-dimensional echo-spectra of the Fenna–Matthews–Olson complex , 2011, 1110.1511.
[73] Jasbir S. Arora,et al. Survey of multi-objective optimization methods for engineering , 2004 .
[74] Claudio Battilocchio,et al. A Novel Internet-Based Reaction Monitoring, Control and Autonomous Self-Optimization Platform for Chemical Synthesis , 2015 .
[75] Wolfram Stadler,et al. Fundamentals of Multicriteria Optimization , 1988 .
[76] Alán Aspuru-Guzik,et al. ChemOS: Orchestrating autonomous experimentation , 2018, Science Robotics.
[77] Oleksandr Romanko,et al. Normalization and Other Topics in MultiObjective Optimization , 2006 .
[78] Alán Aspuru-Guzik,et al. Accelerating the discovery of materials for clean energy in the era of smart automation , 2018, Nature Reviews Materials.
[79] Christoph Kreisbeck,et al. Machine learning for quantum dynamics: deep learning of excitation energy transfer properties† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc03542j , 2017, Chemical science.
[80] A. deMello,et al. Intelligent routes to the controlled synthesis of nanoparticles. , 2007, Lab on a chip.
[81] Leroy Cronin,et al. Digitization of multistep organic synthesis in reactionware for on-demand pharmaceuticals , 2018, Science.
[82] Klavs F. Jensen,et al. Simultaneous solvent screening and reaction optimization in microliter slugs. , 2015, Chemical communications.
[83] Alán Aspuru-Guzik,et al. Scalable High-Performance Algorithm for the Simulation of Exciton Dynamics. Application to the Light-Harvesting Complex II in the Presence of Resonant Vibrational Modes. , 2014, Journal of chemical theory and computation.
[84] Jaehoon Jung. Robust Design of Plasmonic Waveguide Using Gradient Index and Multiobjective Optimization , 2016, IEEE Photonics Technology Letters.
[85] Richard N. Zare,et al. Optimizing Chemical Reactions with Deep Reinforcement Learning , 2017, ACS central science.