NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering

Liquid–Liquid Microfluidic Flows for Ultrafast 5-Hydroxymethyl Furfural Extraction

(2021) Tai-Ying Chen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Bayesian reaction optimization as a tool for chemical synthesis

(2021) Benjamin J. Shields et al.   NATURE

Operation and Optimization of Microwave-Heated Continuous-Flow Microfluidics

(2020) Tai-Ying Chen et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Accurate Multiobjective Design in a Space of Millions of Transition Metal Complexes with Neural-Network-Driven Efficient Global Optimization

(2020) Jon Paul Janet et al.   ACS Central Science

Assessing the frontier: Active learning, model accuracy, and multi-objective candidate discovery and optimization

(2020) Zachary del Rosario et al.   JOURNAL OF CHEMICAL PHYSICS

A mobile robotic chemist

(2020) Benjamin Burger et al.   NATURE

Finite-Temperature Structures of Supported Subnanometer Catalysts Inferred via Statistical Learning and Genetic Algorithm-Based Optimization

(2020) Yifan Wang et al.   ACS Nano

Multi-fidelity machine-learning with uncertainty quantification and Bayesian optimization for materials design: Application to ternary random alloys

(2020) Anh Tran et al.   JOURNAL OF CHEMICAL PHYSICS

Machine learning the Hubbard U parameter in DFT+U using Bayesian optimization

(2020) Maituo Yu et al.   npj Computational Materials

Autonomous discovery in the chemical sciences part II: Outlook

(2019) Connor W Coley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Reconfigurable system for automated optimization of diverse chemical reactions

(2018) Anne-Catherine Bédard et al.   SCIENCE

An evolutionary algorithm for the discovery of porous organic cages

(2018) Enrico Berardo et al.   Chemical Science

Phoenics: A Bayesian Optimizer for Chemistry

(2018) Florian Häse et al.   ACS Central Science

Optimizing Chemical Reactions with Deep Reinforcement Learning

(2017) Zhenpeng Zhou et al.   ACS Central Science

Taking the Human Out of the Loop: A Review of Bayesian Optimization

(2016) Bobak Shahriari et al.   PROCEEDINGS OF THE IEEE

Kinetics of Homogeneous Brønsted Acid Catalyzed Fructose Dehydration and 5-Hydroxymethyl Furfural Rehydration: A Combined Experimental and Computational Study

(2013) T. Dallas Swift et al.   ACS Catalysis

Dynamic Data-Driven Modeling of Pharmaceutical Processes

(2011) F. Boukouvala et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH