4.6k citations · 31.4k across the 155 of their papers we have counts for
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Quantum autoencoders for efficient compression of quantum data
Jonathan Romero, Jonathan P. Olson, Alan Aspuru-Guzik
Classical autoencoders are neural networks that can learn efficient low dimensional representations of data in higher dimensional space. The task of an autoencoder is, given an inp…
Automatic chemical design using a data-driven continuous representation of molecules
Rafael Gómez-Bombarelli, Jennifer N. Wei, David Duvenaud +7
We report a method to convert discrete representations of molecules to and from a multidimensional continuous representation. This model allows us to generate new molecules for eff…
Neural networks for the prediction organic chemistry reactions
Jennifer N. Wei, David Duvenaud, Alán Aspuru-Guzik
Reaction prediction remains one of the major challenges for organic chemistry, and is a pre-requisite for efficient synthetic planning. It is desirable to develop algorithms that,…
Bounding the costs of quantum simulation of many-body physics in real space
Ian D. Kivlichan, Nathan Wiebe, Ryan Babbush +1
We present a quantum algorithm for simulating the dynamics of a first-quantized Hamiltonian in real space based on the truncated Taylor series algorithm. We avoid the possibility o…
MultiDK: A Multiple Descriptor Multiple Kernel Approach for Molecular Discovery and Its Application to The Discovery of Organic Flow Battery Electrolytes
Sung-Jin Kim, Adrián Jinich, Alán Aspuru-Guzik
We propose a multiple descriptor multiple kernel (MultiDK) method for efficient molecular discovery using machine learning. We show that the MultiDK method improves both the speed…
Coherent dynamics of mixed Frenkel and Charge Transfer Excitons in Dinaphtho[2,3-b:2'3'-f]thieno[3,2-b]-thiophene Thin Films: The Importance of Hole Delocalization
Takatoshi Fujita, Sule Atahan-Evrenk, Nicolas P. D. Sawaya +1
Charge transfer states in organic semiconductors play crucial roles in processes such as singlet fission and exciton dissociation at donor/acceptor interfaces. Recently, a time-res…