RESEARCH PAPER · ChemRxiv · 2023
Olympus, enhanced: benchmarking mixed-parameter and multi-objective optimization in chemistry and materials science
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Data-driven development of an oral lipid-based nanoparticle formulation of a hydrophobic drug
Drug Delivery and Translational Research · 2023-12-29
Zeqing Bao, Fion Yung, Riley J. Hickman, Alán Aspuru‐Guzik, Pauric Bannigan, Christine J. Allen
Read original paper ↗ ·Discrete and mixed-variable experimental design with surrogate-based approach
Digital Discovery · 2024-01-01
Mengjia Zhu, Austin M. Mroz, Lingfeng Gui, Kim E. Jelfs, Alberto Bemporad, Ehecatl Antonio del Rio‐Chanona, Ye Seol Lee
Read original paper ↗ ·Engineering a Sustainable Future: Harnessing Automation, Robotics, and Artificial Intelligence with Self-Driving Laboratories
ACS Sustainable Chemistry & Engineering · 2024-08-06
Sina Sadeghi, Richard B. Canty, Nikolai Mukhin, Jinge Xu, Fernando Delgado‐Licona, Milad Abolhasani
Read original paper ↗ ·Self-Driving Laboratories for Chemistry and Materials Science
Chemical Reviews · 2024-08-13
Gary Tom, Stefan P. Schmid, Sterling G. Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo‐García, Ella Miray Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth‐Kalthoff, Martin T. Seifrid, Alán Aspuru‐Guzik
Read original paper ↗ ·Anubis: Bayesian optimization with unknown feasibility constraints for scientific experimentation
Digital Discovery · 2025-01-01
Riley J. Hickman, Gary Tom, Yunheng Zou, Matteo Aldeghi, Alán Aspuru‐Guzik
Read original paper ↗ ·Atlas: a brain for self-driving laboratories
Digital Discovery · 2025-01-01
Riley J. Hickman, Malcolm Sim, Sergio Pablo‐García, Gary Tom, Ivan Woolhouse, Han Hao, Zeqing Bao, Pauric Bannigan, Christine J. Allen, Matteo Aldeghi, Alán Aspuru‐Guzik
Read original paper ↗ ·Ranking over regression for Bayesian optimization and molecule selection
APL Machine Learning · 2025-08-19
Gary Tom, Stanley Lo, Samantha Corapi, Alán Aspuru‐Guzik, Benjamín Sánchez-Lengeling
Read original paper ↗ ·Optimizing multilayer perceptron (MLP) hyperparameters via covariance matrix adaptation evolution strategy (CMA-ES) for predicting composite bending behavior
International Journal of Mechanics and Materials in Design · 2026-01-03
Fatma Bakal Gumus, Hayri Yıldırım
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