Bayesian optimization with known experimental and design constraints for chemistry applications

29 March 2022

Papers citing "Bayesian optimization with known experimental and design constraints for chemistry applications"

6 / 6 papers shown

Title
Reasoning BO: Enhancing Bayesian Optimization with Long-Context Reasoning Power of LLMs Zhuo Yang Lingli Ge Dong Han Tianfan Fu Yuqiang Li 22 0 0 19 May 2025
Constrained composite Bayesian optimization for rational synthesis of polymeric particles Fanjin Wang Maryam Parhizkar Anthony Harker Mohan Edirisinghe 29 0 0 06 Nov 2024
Bayesian Optimization of Catalysis With In-Context Learning Mayk Caldas Ramos Shane S. Michtavy Marc D. Porosoff Andrew D. White BDL 50 30 0 11 Apr 2023
Accelerating high-throughput virtual screening through molecular pool-based active learning David E. Graff E. Shakhnovich Connor W. Coley 87 143 0 13 Dec 2020
Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge Florian Hase Matteo Aldeghi Riley J. Hickman L. Roch Alán Aspuru-Guzik 47 106 0 26 Mar 2020
Autonomous discovery of battery electrolytes with robotic experimentation and machine-learning Adarsh Dave Jared M. Mitchell Kirthevasan Kandasamy S. Burke Biswajit Paria Barnabás Póczós J. Whitacre V. Viswanathan 41 119 0 22 Oct 2019