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Quantum machine learning for chemistry and physics

Journal Article · · Chemical Society Reviews
DOI:https://doi.org/10.1039/D2CS00203E· OSTI ID:1876644
 [1];  [2];  [2];  [3];  [1];  [1];  [1];  [4]
  1. Department of Chemistry, Purdue University, West Lafayette, IN-47907, USA, Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, USA
  2. Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, USA, Department of Physics and Astronomy, Purdue University, West Lafayette, IN-47907, USA
  3. Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, USA, Elmore Family School of Electrical and Computer Engineering, Purdue University, West Lafayette, IN-47907, USA
  4. Department of Chemistry, Purdue University, West Lafayette, IN-47907, USA, Purdue Quantum Science and Engineering Institute, Purdue University, West Lafayette, Indiana 47907, USA, Department of Physics and Astronomy, Purdue University, West Lafayette, IN-47907, USA, Elmore Family School of Electrical and Computer Engineering, Purdue University, West Lafayette, IN-47907, USA

Quantum variants of machine learning algorithms are discussed with emphasis on methodology, learning techniques and applications in broad and distinct domains of chemical physics.

Sponsoring Organization:
USDOE
Grant/Contract Number:
NONE; SC0019215
OSTI ID:
1876644
Alternate ID(s):
OSTI ID: 1978876
Journal Information:
Chemical Society Reviews, Journal Name: Chemical Society Reviews Journal Issue: 15 Vol. 51; ISSN 0306-0012; ISSN CSRVBR
Publisher:
Royal Society of Chemistry (RSC)Copyright Statement
Country of Publication:
United Kingdom
Language:
English

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  • Jolliffe, Ian T.; Cadima, Jorge
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 374, Issue 2065 https://doi.org/10.1098/rsta.2015.0202
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Classical Simulation of Infinite-Size Quantum Lattice Systems in Two Spatial Dimensions journal December 2008
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Efficient Method for Computing the Maximum-Likelihood Quantum State from Measurements with Additive Gaussian Noise journal February 2012
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Efficient Classical Simulation of Slightly Entangled Quantum Computations journal October 2003
Superdense Coding of Quantum States journal May 2004
Efficient Simulation of One-Dimensional Quantum Many-Body Systems journal July 2004
Criticality, the Area Law, and the Computational Power of Projected Entangled Pair States journal June 2006
Generalized Neural-Network Representation of High-Dimensional Potential-Energy Surfaces journal April 2007
Variational quantum eigensolver with fewer qubits journal September 2019
Continuous-variable quantum neural networks journal October 2019
Tensor network wave function of S = 1 Kitaev spin liquids journal August 2020
Machine learning time-local generators of open quantum dynamics journal April 2021
Neural-network variational quantum algorithm for simulating many-body dynamics journal May 2021
Branching quantum convolutional neural networks journal February 2022
The renormalization group: Critical phenomena and the Kondo problem journal October 1975
Renormalization group theory: Its basis and formulation in statistical physics journal April 1998
Quantum information with continuous variables journal June 2005
Coupled-cluster theory in quantum chemistry journal February 2007
Quantum information with Rydberg atoms journal August 2010
Colloquium : Area laws for the entanglement entropy journal February 2010
Quantum error correction for quantum memories journal April 2015
Adiabatic quantum computation journal January 2018
Electronic coarse graining: Predictive atomistic modeling of condensed matter journal May 2019
Machine learning and the physical sciences journal December 2019
Noisy intermediate-scale quantum algorithms journal February 2022
Tomographic reconstruction with a generative adversarial network journal February 2020
Complex-valued multistate neural associative memory journal January 1996
Quantum neural networks (QNNs): inherently fuzzy feedforward neural networks journal May 1997
Towards a Quantum-Inspired Binary Classifier journal January 2019
A review on deep convolutional neural networks conference April 2017
Impact of Machine Learning in Natural Language Processing: A Review conference February 2021
Review of Adaptive Activation Function in Deep Neural Network conference December 2018
Simulation-based Adversarial Test Generation for Autonomous Vehicles with Machine Learning Components conference June 2018
LSTM and GRU Neural Network Performance Comparison Study: Taking Yelp Review Dataset as an Example conference June 2020
Self-Driving Cars journal December 2017
Gate-variants of Gated Recurrent Unit (GRU) neural networks conference August 2017
A Simple Quantum Neural Net with a Periodic Activation Function conference October 2018
Nearest neighbor pattern classification journal January 1967
Least squares quantization in PCM journal March 1982
Complex-Valued Multistate Associative Memory With Nonlinear Multilevel Functions for Gray-Level Image Reconstruction journal September 2009
Quantum Neural Network-Based EEG Filtering for a Brain–Computer Interface journal February 2014
Learning Temporal Information for Brain-Computer Interface Using Convolutional Neural Networks journal November 2018
$O(N^3)$ Measurement Cost for Variational Quantum Eigensolver on Molecular Hamiltonians journal January 2020
User's guide to Monte Carlo methods for evaluating path integrals journal April 2018
Computational Methods in Drug Discovery journal December 2013
A quantum machine learning algorithm based on generative models journal December 2018
Quantum generative adversarial learning in a superconducting quantum circuit journal January 2019
Molecular docking with Gaussian Boson Sampling journal June 2020
Inverse design of porous materials using artificial neural networks journal January 2020
Resonant quantum principal component analysis journal August 2021
Simulated Quantum Computation of Molecular Energies journal September 2005
Solving the quantum many-body problem with artificial neural networks journal February 2017
Improving refugee integration through data-driven algorithmic assignment journal January 2018
Hartree-Fock on a superconducting qubit quantum computer journal August 2020
The NCGC Pharmaceutical Collection: A Comprehensive Resource of Clinically Approved Drugs Enabling Repurposing and Chemical Genomics journal April 2011
Simulating Quantum Computation by Contracting Tensor Networks journal January 2008
Breaking the Curse of Dimensionality, Or How to Use SVD in Many Dimensions journal January 2009
Tensor-Train Decomposition journal January 2011
Polynomial-Time Algorithms for Prime Factorization and Discrete Logarithms on a Quantum Computer journal January 1999
The Complexity of the Local Hamiltonian Problem journal January 2006
Fault-Tolerant Quantum Computation with Constant Error Rate journal January 2008
On the Measurement of Qubits book February 2005
Quantum Bayesian nets journal January 1995
Data Mining and Machine Learning in Astronomy journal July 2010
Anton, a special-purpose machine for molecular dynamics simulation journal July 2008
Statistical machine translation journal August 2008
BQP and the polynomial hierarchy conference January 2010
A theory of the learnable journal November 1984
Guest column: the quantum PCP conjecture journal June 2013
Caffe: Convolutional Architecture for Fast Feature Embedding conference January 2014
Mersenne twister: a 623-dimensionally equidistributed uniform pseudo-random number generator journal January 1998
Shadow tomography of quantum states conference January 2018
A quantum-inspired classical algorithm for recommendation systems conference January 2019
Understanding deep learning (still) requires rethinking generalization journal March 2021
Superconducting Qubits: Current State of Play journal March 2020
Theoretical Description of Structural and Electronic Properties of Organic Photovoltaic Materials journal April 2015
Machine Learning for Social Science: An Agnostic Approach journal May 2021
Potential of quantum computing for drug discovery journal November 2018
The meaning and use of the area under a receiver operating characteristic (ROC) curve. journal April 1982
Machine Learning for Medical Imaging journal March 2017
Receiver-Operating Characteristic Analysis for Evaluating Diagnostic Tests and Predictive Models journal February 2007
Regularization Theory and Neural Networks Architectures journal March 1995
Long Short-Term Memory journal November 1997
Deep Convolutional Neural Networks for Image Classification: A Comprehensive Review journal September 2017
A Review of Recurrent Neural Networks: LSTM Cells and Network Architectures journal July 2019
Parsers for SMILES and SMARTS journal March 2008
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI journal September 2012
Development of a targeted client communication intervention to women using an electronic maternal and child health registry: a qualitative study journal January 2020
Molecular de-novo design through deep reinforcement learning journal September 2017
Could graph neural networks learn better molecular representation for drug discovery? A comparison study of descriptor-based and graph-based models journal February 2021
Review of deep learning: concepts, CNN architectures, challenges, applications, future directions journal March 2021
Classification And Regression Trees book January 1984
SK Model: The Replica Solution without Replicas journal January 1986
The Enhanced Storage Capacity in Neural Networks with Low Activity Level journal May 1988
Drug-induced Phospholipidosis -Pathological Aspects and Its Prediction journal January 2008
TomoGAN: low-dose synchrotron x-ray tomography with generative adversarial networks: discussion journal January 2020
SVM and SVM Ensembles in Breast Cancer Prediction journal January 2017
Computer Vision for Autonomous Vehicles: Problems, Datasets and State of the Art journal January 2020
An Introduction to Deep Reinforcement Learning journal January 2018
Quantum Computing in the NISQ era and beyond journal August 2018
Optimising Matrix Product State Simulations of Shor's Algorithm journal January 2019
Strawberry Fields: A Software Platform for Photonic Quantum Computing journal March 2019
Theory of variational quantum simulation journal October 2019
Data re-uploading for a universal quantum classifier journal February 2020
Transfer learning in hybrid classical-quantum neural networks journal October 2020
Variational Quantum Singular Value Decomposition journal June 2021
Towards understanding the power of quantum kernels in the NISQ era journal August 2021
Statistics, Data Mining, and Machine Learning in Astronomy book January 2014
Traffic Flow Optimization Using a Quantum Annealer journal December 2017
Quantum-Like Bayesian Networks for Modeling Decision Making journal January 2016
Quantum Classification Algorithm Based on Competitive Learning Neural Network and Entanglement Measure journal March 2019
Information Perspective to Probabilistic Modeling: Boltzmann Machines versus Born Machines journal August 2018
Hybrid Quantum-Classical Neural Network for Calculating Ground State Energies of Molecules journal July 2020
CD11c+ CD8+ T Cells Reduce Renal Fibrosis Following Ureteric Obstruction by Inducing Fibroblast Apoptosis journal December 2016
A Review on Applications of Computational Methods in Drug Screening and Design journal March 2020
Computational methods in drug discovery journal January 2016
Prediction of Solar Irradiation Using Quantum Support Vector Machine Learning Algorithm journal January 2016
Using machine learning to classify extant apes and interpret the dental morphology of the chimpanzee-human last common ancestor journal August 2018
Solving the Bose–Hubbard Model with Machine Learning journal September 2017

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