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6 results in Authors: Matteo Aldeghi

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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Biological and Medicinal Chemistry

Practically significant method comparison protocols for machine learning in small molecule drug discovery.

Jeremy R. Ash, Cas Wognum, Raquel Rodríguez-Pérez, Matteo Aldeghi, Alan C. Cheng, Djork-Arné Clevert, Ola Engkvist, Cheng Fang, Daniel J. Price, Jacqueline M. Hughes-Oliver, W. Patrick Walters

Version 2 posted 07 November 2024

2,157

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Theoretical and Computational Chemistry

Atlas: A Brain for Self-driving Laboratories

Riley Hickman, Malcolm Sim, Sergio Pablo-García, Ivan Woolhouse, Han Hao, Zeqing Bao, Pauric Bannigan, Christine Allen, Matteo Aldeghi, Alán Aspuru-Guzik

Version 1 posted 05 September 2023

1,670

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8

Citations

Chemical Engineering and Industrial Chemistry

Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science

Riley Hickman, Priyansh Parakh, Austin Cheng, Qianxiang Ai, Joshua Schrier, Matteo Aldeghi, Alán Aspuru-Guzik

Version 1 posted 18 May 2023

1,208

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3

Citations

Polymer Science

Machine Learning Models to Accelerate the Design of Polymeric Long-Acting Injectables

Pauric Bannigan, Zeqing Bao, Riley Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru-Guzik, Christine Allen

Version 3 posted 05 October 2022

1,987

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1

Citations

Theoretical and Computational Chemistry

Alchemical Absolute Protein-Ligand Binding Free Energies for Drug Design

Yuriy Khalak, Gary Tresadern, Matteo Aldeghi, Hannah Magdalena Baumann, David L. Mobley, Bert L. de Groot, Vytautas Gapsys

Version 2 posted 27 September 2021

1,426

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