Papers citing Toward Machine Learning-Enhanced High-Throughput Experimentation
Synthesize in a Smart Way: A Brief Introduction to Intelligence and Automation in Organic Synthesis
Challenges and advances in computational chemistry and physics · 2023
Dian‐Zhao Lin, Guichun Fang, Kuangbiao Liao
Read original paper ↗ ·AROPS: A Framework of Automated Reaction Optimization with Parallelized Scheduling
Journal of Chemical Information and Modeling · 2023
Yixiang Ruan, Sen Lin, Yiming Mo
Read original paper ↗ ·Accelerated Electrosynthesis Development Enabled by High-Throughput Experimentation
Synthesis · 2023
Yiming Mo, Huijie Chen
Read original paper ↗ ·Temperature-Controlled Photoreactors and ChemBeads as Key Technologies for Robust and Practical Photochemical HTE
Organic Process Research & Development · 2023
Paolo Piacentini, James M. Fordham, Eloísa Serrano, Luca Hepp, Marco Santagostino
Read original paper ↗ ·Data-driven-aided strategies in battery lifecycle management: Prediction, monitoring, and optimization
Energy storage materials · 2023
Liqianyun Xu, Feng Wu, Renjie Chen, Li Li
Read original paper ↗ ·Prediction of thermal diffusivity of volcanic rocks using machine learning and genetic algorithm hybrid strategy
International Journal of Thermal Sciences · 2023
Muhammad Nouman Aslam Khan, Usman Ghafoor, Abdullah Abdullah, Zeeshan Ul Haq, Hafeez Ullah, Iftikhar Hussain Gul, Asghari Maqsood
Read original paper ↗ ·Late-stage Functionalization for Improving Drug-like Molecular Properties
Chemical Reviews · 2023
Nathan J. Castellino, Andrew P. Montgomery, Jonathan J. Danon, Michael Kassiou
Read original paper ↗ ·Accelerated high-throughput imaging and phenotyping system for small organisms
PLoS ONE · 2023
Talha Köse, Tiago F. Lins, Jessie Wang, Anna O'Brien, David A. Sinton, Megan E. Frederickson
Read original paper ↗ ·Active Machine Learning for Chemical Engineers: A Bright Future Lies Ahead!
Engineering · 2023
Yannick Ureel, Maarten R. Dobbelaere, Yi Ouyang, Kevin De Ras, Maarten K. Sabbe, Guy B Marin, Kevin M. Van Geem
Read original paper ↗ ·Accelerated discovery of oxidation-resistant ultra-high temperature ceramics via data driven methodology
Corrosion Science · 2023
Yonggang Yan, Yalin Liao, Kun Wang
Read original paper ↗ ·Computational method for optimal electrolyte screening using Bayesian Optimization and physics based battery model
Venue not supplied by source · 2023
Vamsi Krishna Garapati, Naga Neehar Dingari, Mahesh Mynam, Beena Rai
Read original paper ↗ ·Introduction to High‐Throughput Experimentation (HTE) for the Synthetic Chemist
Venue not supplied by source · 2023
Stephanie Felten, Michael Shevlin, Marion H. Emmert
Read original paper ↗ ·Development of high‐throughput wet‐chemical synthesis techniques for material research
Materials Genome Engineering Advances · 2023
Zhuyang Chen, Dongdong Lu, Jinwei Cao, Fu Zhao, Guang Feng, Chen Guang Xu, Yonghong Deng, X.‐D. Xiang
Read original paper ↗ ·Curated materials data of hybrid perovskites: approaches and potential usage
Trends in Chemistry · 2023
Rayan Chakraborty, Volker Blüm
Read original paper ↗ ·Opportunities for Machine Learning and Artificial Intelligence to Advance Synthetic Drug Substance Process Development
Organic Process Research & Development · 2023
Daniel J. Griffin, Connor W. Coley, Scott A. Frank, Joel M. Hawkins, Klavs F. Jensen
Read original paper ↗ ·Machine learning and robot-assisted synthesis of diverse gold nanorods via seedless approach
Artificial Intelligence Chemistry · 2023
Oyawale Adetunji Moses, Mukhtar Lawan Adam, Zijian Chen, Collins I. Ezeh, Hao Huang, Zhuo Wang, Zixuan Wang, Boyuan Wang, Wentao Li, Chensu Wang, Zongyou Yin, Yang Lü, Xue‐Feng Yu, Haitao Zhao
Read original paper ↗ ·Scope of machine learning in materials research—A review
Applied Surface Science Advances · 2023
Md Hosne Mobarak, Mariam Akter Mimona, Md. Aminul Islam, Nayem Hossain, Fatema Tuz Zohura, Ibnul Imtiaz, Md Israfil Hossain Rimon
Read original paper ↗ ·EZ3micro - A Novel Miniaturized Pick & Place Prototype for Improved Industrial Applications
IEEE International Conference on Smart Communities: Improving Quality of Life using AI, Robotics and IoT (HONET) · 2023
Haden Sangree, Mahmoud Kofiah, Razvan Cristian Voicu, M. Hassan Tanveer
Read original paper ↗ ·Accelerated chemical science with AI
Digital Discovery · 2023
Seoin Back, Alán Aspuru‐Guzik, Michele Ceriotti, Ganna Gryn’ova, Bartosz A. Grzybowski, Geun Ho Gu, Jason E. Hein, Kedar Hippalgaonkar, Rodrigo Hormázabal, Yousung Jung, Seonah Kim, Woo Youn Kim, Seyed Mohamad Moosavi, Juhwan Noh, Chang-Young Park, Joshua Schrier, Philippe Schwaller, Koji Tsuda, Tejs Vegge, O. Anatole von Lilienfeld, Aron Walsh
Read original paper ↗ ·Guiding experiment with Machine Learning: A case study of biochar adsorption of Ciprofloxacin
Separation and Purification Technology · 2023
Siyuan Jiang, Yilong Hou, Zhihao Man, Ce Wang, Xiaoqi Shi, Jiangwei Shang, Xiuwen Cheng
Read original paper ↗ ·When Yield Prediction Does Not Yield Prediction: An Overview of the Current Challenges
Journal of Chemical Information and Modeling · 2023
Varvara Voinarovska, Mikhail Kabeshov, Dmytro Dudenko, Samuel Genheden, Igor V. Tetko
Read original paper ↗ ·Discrete and mixed-variable experimental design with surrogate-based approach
Digital Discovery · 2024
Mengjia Zhu, Austin M. Mroz, Lingfeng Gui, Kim E. Jelfs, Alberto Bemporad, Ehecatl Antonio del Rio‐Chanona, Ye Seol Lee
Read original paper ↗ ·Individual differences do matter
Behavioral and Brain Sciences · 2024
Stefan Glasauer
Read original paper ↗ ·Probing machine learning models based on high throughput experimentation data for the discovery of asymmetric hydrogenation catalysts
Chemical Science · 2024
Adarsh V. Kalikadien, Cecile Valsecchi, Robbert van Putten, Tor Maes, Mikko Muuronen, Natalia Dyubankova, Laurent Lefort, Evgeny A. Pidko
Read original paper ↗ ·Regio-MPNN: predicting regioselectivity for general metal-catalyzed cross-coupling reactions using a chemical knowledge informed message passing neural network
Digital Discovery · 2024
Baochen Li, Yuru Liu, Haibin Sun, Rentao Zhang, Yongli Xie, Klement Foo, Frankie S. Mak, Ruimao Zhang, Tianshu Yu, Sen Lin, Peng George Wang, Xiaoxue Wang
Read original paper ↗ ·Optimisation of surfactin yield in Bacillus using data-efficient active learning and high-throughput mass spectrometry
Computational and Structural Biotechnology Journal · 2024
Ricardo Gabriel Valencia Albornoz, Diego A. Oyarzún, Karl E. Burgess
Read original paper ↗ ·Exploring the Ambient-Temperature Degradation Reactions of PET through Two-Step Machine Learning and High-Throughput Experimentation
ACS Sustainable Chemistry & Engineering · 2024
Yaxin Wang, Shuyuan Li, Kong Meng, Yunjiang Zhang, Zhaolin Fang, Shaorui Sun
Read original paper ↗ ·Exploring solvation structure and transport behavior for rational design of advanced electrolytes for next generation of lithium batteries
Applied Physics Reviews · 2024
Xiaozhao Liu, Volodymyr A. Koverga, Thi Thu Hoai Nguyen, Anh T. Ngo, Tao Li
Read original paper ↗ ·Data-oriented protein kinase drug discovery
European Journal of Medicinal Chemistry · 2024
Elena Xerxa, Jürgen Bajorath
Read original paper ↗ ·Electrochemical energy conversion and storage processes with machine learning
Trends in Chemistry · 2024
Jihyeon Park, Jaeyoung Lee
Read original paper ↗ ·Tackling Data Scarcity Challenge through Active Learning in Materials Processing with Electrospray
Advanced Intelligent Systems · 2024
Fanjin Wang, Anthony Henry Harker, Mohan J. Edirisinghe, Maryam Parhizkar
Read original paper ↗ ·Data processing for high-throughput mass spectrometry in drug discovery
Expert Opinion on Drug Discovery · 2024
Chang Liu, Hui Zhang
Read original paper ↗ ·Computational Method for Optimal Electrolyte Screening Using Bayesian Optimization and Physics Based Battery Model
Journal of The Electrochemical Society · 2024
Vamsi Krishna Garapati, Naga Neehar Dingari, Mahesh Mynam, Beena Rai
Read original paper ↗ ·Design and Validation of a High-Throughput Reductive Catalytic Fractionation Method
JACS Au · 2024
Jacob K. Kenny, Sasha R. Neefe, David G. Brandner, Michael L. Stone, Renee M. Happs, Ivan Kumaniaev, William P. Mounfield, Anne Elizabeth Harman-Ware, Katrien M. Devos, Thomas H. Pendergast, J. Will Medlin, Yuriy Román‐Leshkov, Gregg T. Beckham
Read original paper ↗ ·Artificial intelligence in metabolomics: a current review
TrAC Trends in Analytical Chemistry · 2024
Jinhua Chi, Jingmin Shu, Ming Li, Rekha Mudappathi, Yan Jin, Freeman Lewis, Alexandria Boon, Xiao‐Yan Qin, Li Liu, Haiwei Gu
Read original paper ↗ ·Toward soft robotic inspection for aircraft: An overview and perspective
MRS Communications · 2024
LoriAnne Groo, Abigail T. Juhl, Luke A. Baldwin
Read original paper ↗ ·Predictions of Chromatography Methods by Chemical Structure Similarity to Accelerate High-Throughput Medicinal Chemistry
ACS Medicinal Chemistry Letters · 2024
Jun Long Wang, Rose Yen, Armen G. Beck, Pankaj Aggarwal, May Kong, Michael Hayes, Salman Y. Jabri, Thomas J. Greshock, Kanaka Hettiarachchi
Read original paper ↗ ·From Characterization to Discovery: Artificial Intelligence, Machine Learning and High-Throughput Experiments for Heterogeneous Catalyst Design
ACS Catalysis · 2024
Jorge Benavides-Hernández, Franck Dumeignil
Read original paper ↗ ·Top 20 influential AI-based technologies in chemistry
Artificial Intelligence Chemistry · 2024
Valentine P. Ananikov
Read original paper ↗ ·Harnessing Compositional Gradients to Elucidate Phase Behaviors toward High Performance Polymer Semiconductor Blends
ACS Applied Electronic Materials · 2024
Rahul Venkatesh, Aaron L. Liu, Yulong Zheng, Haoqun Zhao, Martha A. Grover, J. Carson Meredith, Elsa Reichmanis
Read original paper ↗ ·Self-Driving Laboratories for Chemistry and Materials Science
Chemical Reviews · 2024
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 ↗ ·Spiers Memorial Lecture: How to do impactful research in artificial intelligence for chemistry and materials science
Faraday Discussions · 2024
Austin Cheng, Cher Tian Ser, Marta Skreta, Andrés Guzmán-Cordero, Luca Thiede, Andreas Burger, Abdulrahman Aldossary, Shi Xuan Leong, Sergio Pablo‐García, Felix Strieth‐Kalthoff, Alán Aspuru‐Guzik
Read original paper ↗ ·Machine learning-guided strategies for reaction conditions design and optimization
Beilstein Journal of Organic Chemistry · 2024
Lung-Yi Chen, Yi‐Pei Li
Read original paper ↗ ·Key Aspects in Designing High-Throughput Workflows in Electrocatalysis Research: A Case Study on IrCo Mixed-Metal Oxides
ACS Materials Letters · 2024
Joanna Magdalena Przybysz, Ken J. Jenewein, Mária Minichová, Tomáš Hrbek, Thomas Böhm, Tatiana Priamushko, Serhiy Cherevko
Read original paper ↗ ·Artificial intelligence and machine learning at various stages and scales of process systems engineering
The Canadian Journal of Chemical Engineering · 2024
Karthik Srinivasan, Anjana Puliyanda, Devavrat Thosar, Abhijit Bhakte, Kuldeep Singh, Prince Addo, Rajagopalan Srinivasan, Vinay Prasad
Read original paper ↗ ·Reaction blueprints and logical control flow for parallelized chiral synthesis in the Chemputer
Nature Communications · 2024
Mindaugas Šiaučiulis, Christian Knittl‐Frank, S. Hessam M. Mehr, Emma Clarke, Leroy Cronin
Read original paper ↗ ·Artificial Intelligence-Driven Development of Nickel-Catalyzed Enantioselective Cross-Coupling Reactions
ACS Catalysis · 2024
Yadong Gao, Kunjun Hu, Jianhang Rao, Qiang Zhu, Kuangbiao Liao
Read original paper ↗ ·Scalable Accelerated Materials Discovery of Sustainable Polysaccharide-Based Hydrogels by Autonomous Experimentation and Collaborative Learning
ACS Applied Materials & Interfaces · 2024
Yang Liu, Xubo Yue, Junru Zhang, Zhenghao Zhai, Ali Moammeri, Kevin J. Edgar, Albert S. Berahas, Raed Al Kontar, Blake N. Johnson
Read original paper ↗ ·Deep reinforcement learning for inverse inorganic materials design
npj Computational Materials · 2024
Christopher J. Karpovich, Elton Pan, Elsa Olivetti
Read original paper ↗ ·Accelerating battery innovation: AI-powered molecular discovery
Chemical Society Reviews · 2025
Yuchen Gao, Xiang Chen, Yu‐Hang Yuan, Yao‐Peng Chen, Yi-Lin Niu, Nan Yao, Yan-Bin Gao, W.Z. Li, Qiang Zhang
Read original paper ↗ ·