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Aravind Senthil Vel, Daniel Cortés-Borda and François-Xavier Felpin

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Multi-objective Bayesian optimisation using q-noisy expected hypervolume improvement (qNEHVI) for the Schotten–Baumann reaction

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Autonomous flow reaction optimization guided by NMR spectroscopy and advanced Bayesian optimization algorithms

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React. Chem. Eng., 2026
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Pessimistic asynchronous sampling in high-cost Bayesian optimization

Amanda A. Volk, Kristofer G. Reyes, Jeffrey G. Ethier and Luke A. Baldwin

Digital Discovery, 2026
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Enabling technology for accelerated discovery of supramolecular materials

C. E. Shields, A. M. Scholes and A. G. Slater

Chem. Sci., 2025, 16, 20124
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Self-optimizing Bayesian for continuous flow synthesis process

Runzhe Liu, Zihao Wang, Wenbo Yang, Jinzhe Cao and Shengyang Tao

Digital Discovery, 2024, 3, 1958
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Adaptive mixed variable Bayesian self-optimisation of catalytic reactions

Naser Aldulaijan, Joe A. Marsden, Jamie A. Manson and Adam D. Clayton

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Calibration-free reaction yield quantification by HPLC with a machine-learning model of extinction coefficients

Matthew A. McDonald, Brent A. Koscher, Richard B. Canty and Klavs F. Jensen

Chem. Sci., 2024, 15, 10092
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Towards greener-by-design fine chemicals. Part 2: technological frontiers

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Bayesian optimization for chemical reactions

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Optimizing telescoped heterogeneous catalysis with noise-resilient multi-objective Bayesian optimization

Guihua Luo, Xilin Yang, Weike Su, Tingting Qi, Qilin Xu and An Su

Chemical Engineering Science, 2024, 298, 120434
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Optimizing microflow sequential coupling and cyclization of multiple linear substrates guided by Bayesian optimization

Shinichiro Fuse, Kohei Nakabayashi, Naoto Sugisawa, Hiroki Sugisawa, Shusaku Asano and Naoto Yamasaki

Bulletin of the Chemical Society of Japan, 2025, 98
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A Review of the Applications of Artificial Intelligence in the Process Analysis and Optimization of Chemical Products

Runqiu Shen and Weike Su

Pharmaceutical Fronts, 2023, 05, e219
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Continuous Flow Chemistry and Bayesian Optimization for Polymer-Functionalized Carbon Nanotube-Based Chemiresistive Methane Sensors

John H. Dunlap, Haosheng Feng, Thomas Pioch, Amanda A. Volk, Andrea N. Giordano, Alexander Reidell, Ly D. Tran, Cheri M. Hampton, Shao-Xiong Lennon Luo, Rahul Rao, Christopher A. Crouse, Timothy M. Swager and Luke A. Baldwin

ACS Appl. Mater. Interfaces, 2024, 16, 68181
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Toward soft robotic inspection for aircraft: An overview and perspective

LoriAnne Groo, Abigail T. Juhl and Luke A. Baldwin

MRS Communications, 2024, 14, 741
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Synergizing Chemical and AI Communities for Advancing Laboratories of the Future

Saejin Oh, Xinyi Fang, I-Hsin Lin, Paris Dee, Christopher S. Dunham, Stacy M. Copp, Abigail G. Doyle, Javier Read de Alaniz and Mengyang Gu

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Active Learning for Rapid Targeted Synthesis of Compositionally Complex Alloys

Nathan S. Johnson, Aashwin Ananda Mishra, Dylan J. Kirsch and Apurva Mehta

Materials, 2024, 17, 4038
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Multi-objective Bayesian Optimization for Experimental Design in Copolymerization and Revealing Chemical Mechanism of Pareto Fronts

Hiromu Yamada, Shogo Takasuka, Shunto Oikawa, Yosuke Harashima, Tomoaki Takayama, Aniruddha Nag, Araki Wakiuchi, Tsuyoshi Ando, Tetsunori Sugawara, Miho Hatanaka, Tomoyuki Miyao, Takamitsu Matsubara, Yu-ya Ohnishi, Hiroharu Ajiro and Mikiya Fujii

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Continuous flow electrochemical oxidation of bromide anions for direct tandem synthesis of α-bromoketones from alcohols

Kejie Chai, Mei Kuai, Jiawei Xu, Mengyi Wu, Pengfei Zhang, Xinru Zhao and Weiming Xu

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Deep Kernel learning for reaction outcome prediction and optimization

Sukriti Singh and José Miguel Hernández-Lobato

Commun Chem, 2024, 7
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Optimization of heterogeneous continuous flow hydrogenation using FTIR inline analysis: a comparative study of multi-objective Bayesian optimization and kinetic modeling

Kejie Chai, Weida Xia, Runqiu Shen, Guihua Luo, Yingying Cheng, Weike Su and An Su

Chemical Engineering Science, 2025, 302, 120901
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Photoactive PFA Coating through Fluorophilic Interactions for Continuous Flow Photochemistry

Jesús Castro-Esteban, John H. Dunlap, Benedikt S. Schreib, Peter Mirau, Christopher A. Crouse, Timothy M. Swager and Luke A. Baldwin

JACS Au, 2025, 5, 5965
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Navigating Ternary Doping in Li‐ion Cathodes With Closed‐Loop Multi‐Objective Bayesian Optimization

Nooshin Zeinali Galabi, Cheng‐Hao Liu, Moksh Jain, Marc Kamel, Shipeng Jia, Yoshua Bengio and Eric McCalla

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Local reaction condition optimization via machine learning

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Cost-Aware Bayesian Optimization for Self-Driven Condition Screening of Flow Electrosynthesis

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ACS Electrochem., 2025, 1, 360
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Auto‐Optimized Electro‐Flow Reactor Platform for the in‐situ Reduction of P(V) Oxide to P(III) and Their Application

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Chemistry An Asian Journal, 2024, 19
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Trendbericht Organische Chemie 2024

Martin Breugst, Jennifer Andexer, Lena Barra, Sebastian B. Beil, Rolf Breinbauer, Immo Burkhardt, Oliver Dumele, Martin Ernst, Urs Gellrich, Philipp Germer, Michael Giese, Peter Huy, Stephanie Kath‐Schorr, Julian Klepp, Karsten Körber, Markus Kordes, Christian A. Kuttruff, Thomas Lindel, Sebastian Myllek, Fabian Pfrengle, Jörg Pietruszka, Norbert Schaschke, Mathias O. Senge, Golo Storch, Johannes F. Teichert, Jan Tönjes, Siegfried R. Waldvogel, Thomas Werner and Christian Winter

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Bayesian optimization assisted screening conditions for visible light-induced hydroxy-perfluoroalkylation

Koto Tagami, Masaru Kondo, Shinobu Takizawa, Nobuyuki Mase and Tomoko Yajima

Journal of Fluorine Chemistry, 2024, 276, 110294
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Scaling Helicene Synthesis via Photochemical Oxidation─A Comparison between Batch and Flow Reactors

Patrick Hewitt, John H. Dunlap, Vikas Varshney, Luke A. Baldwin and Davide L. Simone

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Future directions in ceramic additive manufacturing: Fiber reinforcements and artificial intelligence

Lisa M. Rueschhoff, Luke A. Baldwin, James O. Hardin and Jonathan Kaufman

J Am Ceram Soc., 2024, 107, 1505
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AI Approaches to Homogeneous Catalysis with Transition Metal Complexes

Lucía Morán-González, Arron L. Burnage, Ainara Nova and David Balcells

ACS Catal., 2025, 15, 9089
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Cyanomethylation of Aldehydes on an Electrochemical Microflow System and Utility of Machine Learning‐Assisted Examination of the Reaction Conditions

Eisuke Sato, Akine Tani, Tomoyuki Miyao, Shumpei Kunimoto, Shinobu Takizawa, Koichi Mitsudo and Seiji Suga

Chemistry A European J, 2025, 31
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Intelligent chemical synthesis based on microchemical engineering technology

Yongqi Pan, Yazi Yu, Lijie Wang, Guogang Hu, Yujun Wang and Guangsheng Luo

Chinese Journal of Chemical Engineering, 2025, 84, 274
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Multi-objective Bayesian optimization of carbon nanotube yield and diameter control at synthesis

R. Waelder, W. Kim, M. A. Pitt, J. I. Myung and B. Maruyama

APL Machine Learning, 2025, 3
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Metaheuristics-guided active learning for optimizing reaction conditions of high-performance methane conversion

Gyoung S. Na and Hyun Woo Kim

Applied Soft Computing, 2024, 164, 111935
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Self-Driving Laboratories for Chemistry and Materials Science

Gary Tom, Stefan P. Schmid, Sterling G. Baird, Yang Cao, Kourosh Darvish, Han Hao, Stanley Lo, Sergio Pablo-García, Ella M. Rajaonson, Marta Skreta, Naruki Yoshikawa, Samantha Corapi, Gun Deniz Akkoc, Felix Strieth-Kalthoff, Martin Seifrid and Alán Aspuru-Guzik

Chem. Rev., 2024, 124, 9633
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DigiChemTree enables programmable light-induced carbene generation for on demand chemical synthesis

Abhilash Rana, Ruchi Chauhan, Amirreza Mottafegh, Dong Pyo Kim and Ajay K. Singh

Commun Chem, 2024, 7
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Chat-microreactor: A large-language-model-based assistant for designing continuous flow systems

Yongqi Pan, Qinfan Xiao, Fangyu Zhao, Zhenhao Li, Jianyang Liu, Shafqat Ullah, Kang Hui Lim, Tianyi Huang, Zhiyuan Yu, Claudia Li, Dingyan Zhang, Qiangqiang Xue, Qiang Chen, Sibudjing Kawi, Yujun Wang and Guangsheng Luo

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Prior knowledge-based multi-round multi-objective Bayesian optimization: continuous flow synthesis and scale-up of O-methylisourea

Jiapeng Guo, Kejie Chai, Guihua Luo, Weike Su and An Su

Chemical Engineering and Processing - Process Intensification, 2025, 215, 110376
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