Convolutional Networks on Graphs for Learning Molecular Fingerprints
- D. Duvenaud, D. Maclaurin, Ryan P. Adams
- Computer ScienceNIPS
- 30 September 2015
A convolutional neural network that operates directly on graphs that allows end-to-end learning of prediction pipelines whose inputs are graphs of arbitrary size and shape is introduced.
A variational eigenvalue solver on a photonic quantum processor
- A. Peruzzo, J. McClean, J. O'Brien
- PhysicsNature Communications
- 10 April 2013
The proposed approach drastically reduces the coherence time requirements and combines this method with a new approach to state preparation based on ansätze and classical optimization, enhancing the potential of quantum resources available today and in the near future.
Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules
- Rafael Gómez-Bombarelli, D. Duvenaud, Alán Aspuru-Guzik
- Computer ScienceACS Central Science
- 7 October 2016
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 efficient exploration…
Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models
- Daniil Polykovskiy, Alexander Zhebrak, A. Zhavoronkov
- Computer ScienceFrontiers in Pharmacology
- 29 November 2018
A benchmarking platform called Molecular Sets (MOSES) is introduced to standardize training and comparison of molecular generative models and suggest to use the results as reference points for further advancements in generative chemistry research.
The theory of variational hybrid quantum-classical algorithms
- J. McClean, J. Romero, R. Babbush, Alán Aspuru-Guzik
- Computer Science
- 14 September 2015
This work develops a variational adiabatic ansatz and explores unitary coupled cluster where it is shown how the use of modern derivative free optimization techniques can offer dramatic computational savings of up to three orders of magnitude over previously used optimization techniques.
Expressibility and Entangling Capability of Parameterized Quantum Circuits for Hybrid Quantum‐Classical Algorithms
- Sukin Sim, Peter D. Johnson, Alán Aspuru-Guzik
- Computer ScienceAdvanced Quantum Technologies
- 26 May 2019
It is investigated how expressibility “saturates” with increased circuit depth, finding that the rate and saturated value appear to be distinguishing features of a PQC, and methods and results can be useful for algorithm development and design of experiments.
Objective-Reinforced Generative Adversarial Networks (ORGAN) for Sequence Generation Models
- G. L. Guimaraes, Benjamín Sánchez-Lengeling, Pedro Luis Cunha Farias, Alán Aspuru-Guzik
- Computer ScienceArXiv
- 30 May 2017
This work builds upon previous results that incorporated GANs and RL in order to generate sequence data and test this model in several settings for the generation of molecules encoded as text sequences and in the context of music generation, showing for each case that it can effectively bias the generation process towards desired metrics.
Simulation of electronic structure Hamiltonians using quantum computers
- J. Whitfield, J. Biamonte, Alán Aspuru-Guzik
- Physics
- 21 January 2010
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However,…
Scalable Quantum Simulation of Molecular Energies
- P. O’Malley, R. Babbush, J. Martinis
- Physics
- 21 December 2015
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the…
Quantum computational chemistry
- Sam McArdle, Suguru Endo, Alán Aspuru-Guzik, S. Benjamin, Xiao Yuan
- Physics, ChemistryReviews of Modern Physics
- 31 August 2018
This review presents strategies employed to construct quantum algorithms for quantum chemistry, with the goal that quantum computers will eventually answer presently inaccessible questions, for example, in transition metal catalysis or important biochemical reactions.
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