Learning More, with Less

by Benjamín Sánchez-Lengeling, Alán Aspuru-Guzik
Published 2017-04-01

Compressed Sensing for the Fast Computation of Matrices: Application to Molecular Vibrations

by Jacob N. Sanders, Xavier Andrade, Alán Aspuru-Guzik
Published 2015-03-01

Neural Networks for the Prediction of Organic Chemistry Reactions

by Jennifer N. Wei, David Duvenaud, Alán Aspuru-Guzik
Published 2016-10-01

Conceptual Understanding through Efficient Automated Design of Quantum Optical Experiments

by Mario Krenn, Jakob S. Kottmann, Nora Tischler, Alán Aspuru-Guzik
Published 2021-08-01

Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models

by Daniil Polykovskiy, Alexander Zhebrak, Benjamin Sanchez-Lengeling, Sergey Golovanov, Oktai Tatanov, Stanislav Belyaev, Rauf Kurbanov, Aleksey Artamonov, Vladimir Aladinskiy, Mark Veselov, Artur Kadurin, Simon Johansson, Hongming Chen, Sergey Nikolenko, Sergey Nikolenko, Sergey Nikolenko, Alán Aspuru-Guzik, Alán Aspuru-Guzik, Alán Aspuru-Guzik, Alán Aspuru-Guzik, Alex Zhavoronkov
Published 2020-12-01

Designing and understanding light-harvesting devices with machine learning

by Florian Häse, Loïc M. Roch, Pascal Friederich, Alán Aspuru-Guzik
Published 2020-09-01

Chiral Sugars Drive Enantioenrichment in Prebiotic Amino Acid Synthesis

by Alexander J. Wagner, Dmitry Yu. Zubarev, Alán Aspuru-Guzik, Donna G. Blackmond
Published 2017-03-01

An artificial spiking quantum neuron

by Lasse Bjørn Kristensen, Matthias Degroote, Peter Wittek, Alán Aspuru-Guzik, Nikolaj T. Zinner
Published 2021-04-01

Automated design of superconducting circuits and its application to 4-local couplers

by Tim Menke, Florian Häse, Simon Gustavsson, Andrew J. Kerman, William D. Oliver, Alán Aspuru-Guzik
Published 2021-03-01

qTorch: The quantum tensor contraction handler.

by E Schuyler Fried, Nicolas P D Sawaya, Yudong Cao, Ian D Kivlichan, Jhonathan Romero, Alán Aspuru-Guzik
Published 2018-01-01

ChemOS: An orchestration software to democratize autonomous discovery.

by Loïc M Roch, Florian Häse, Christoph Kreisbeck, Teresa Tamayo-Mendoza, Lars P E Yunker, Jason E Hein, Alán Aspuru-Guzik
Published 2020-01-01

Absence of Selection for Quantum Coherence in the Fenna–Matthews–Olson Complex: A Combined Evolutionary and Excitonic Study

by Stéphanie Valleau, Romain A. Studer, Florian Häse, Christoph Kreisbeck, Rafael G. Saer, Robert E. Blankenship, Eugene I. Shakhnovich, Alán Aspuru-Guzik
Published 2017-08-01

Quantum chemistry reveals thermodynamic principles of redox biochemistry.

by Adrian Jinich, Avi Flamholz, Haniu Ren, Sung-Jin Kim, Benjamin Sanchez-Lengeling, Charles A R Cotton, Elad Noor, Alán Aspuru-Guzik, Arren Bar-Even
Published 2018-10-01

Interface chemistry of an amide electrolyte for highly reversible lithium metal batteries

by Qidi Wang, Zhenpeng Yao, Chenglong Zhao, Tomas Verhallen, Daniel P. Tabor, Ming Liu, Frans Ooms, Feiyu Kang, Alán Aspuru-Guzik, Yong-Sheng Hu, Marnix Wagemaker, Baohua Li
Published 2020-08-01

Improved Fault-Tolerant Quantum Simulation of Condensed-Phase Correlated Electrons via Trotterization

by Ian D. Kivlichan, Craig Gidney, Dominic W. Berry, Nathan Wiebe, Jarrod McClean, Wei Sun, Zhang Jiang, Nicholas Rubin, Austin Fowler, Alán Aspuru-Guzik, Hartmut Neven, Ryan Babbush
Published 2020-07-01

Data-science driven autonomous process optimization

by Melodie Christensen, Lars P. E. Yunker, Folarin Adedeji, Florian Häse, Loïc M. Roch, Tobias Gensch, Gabriel dos Passos Gomes, Tara Zepel, Matthew S. Sigman, Alán Aspuru-Guzik, Jason E. Hein
Published 2021-08-01