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03/27/2023
Error-mitigated Quantum Approximate Optimization via Learning-based Adaptive Optimization
Combinatorial optimization problems are ubiquitous and computationally h...
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07/17/2022
Molecular-orbital-based Machine Learning for Open-shell and Multi-reference Systems with Kernel Addition Gaussian Process Regression
We introduce a novel machine learning strategy, kernel addition Gaussian...
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05/31/2022
Molecular Dipole Moment Learning via Rotationally Equivariant Gaussian Process Regression with Derivatives in Molecular-orbital-based Machine Learning
This study extends the accurate and transferable molecular-orbital-based...
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05/19/2022
ODBO: Bayesian Optimization with Search Space Prescreening for Directed Protein Evolution
Directed evolution is a versatile technique in protein engineering that ...
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04/21/2022
Accurate Molecular-Orbital-Based Machine Learning Energies via Unsupervised Clustering of Chemical Space
We introduce an unsupervised clustering algorithm to improve training ef...
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09/20/2021
Molecular Energy Learning Using Alternative Blackbox Matrix-Matrix Multiplication Algorithm for Exact Gaussian Process
We present an application of the blackbox matrix-matrix multiplication (...
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09/04/2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-Based Machine Learning
Machine learning (ML) in the representation of molecular-orbital-based (...
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09/04/2019
Regression-clustering for Improved Accuracy and Training Cost with Molecular-Orbital-BasedMachine Learning
Machine learning (ML) in the representation of molecular-orbital-based (...
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01/10/2019