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4 results in Keywords: Constrained optimization

Theoretical and Computational Chemistry

Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation

Riley Hickman, Matteo Aldeghi, Alán Aspuru-Guzik

Version 1 posted 04 October 2023

1,039

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1

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Theoretical and Computational Chemistry

Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging

Ignacio Fernández Galván, Gerardo Raggi, Roland Lindh

Version 3 posted 30 December 2020

582

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Materials Science

Compactness Matters: Improving Bayesian Optimization Efficiency of Materials Formulations through Invariant Search Spaces

Sterling Baird, Jason R. Hall, Taylor D. Sparks

Version 3 posted 03 February 2023

1,154

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Theoretical and Computational Chemistry

Eliminating imaginary vibrational frequencies in quantum-chemical cluster models of enzymatic active sites

Paige Bowling, Saswata Dasgupta, John Herbert

Version 1 posted 09 February 2024

342

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