Papers citing Autonomous Discovery in the Chemical Sciences Part II: Outlook
GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation
ChemRxiv · 2021
Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard J. P. van Westen
Read original paper ↗ ·GenUI: Interactive and Extensible Open Source Software Platform for De Novo Molecular Generation
ChemRxiv · 2021
Martin Šícho, Xuhan Liu, Daniel Svozil, Gerard J. P. van Westen
Read original paper ↗ ·De novo molecular design and generative models
Drug Discovery Today · 2021
Joshua Meyers, Benedek Fabian, Nathan Brown
Read original paper ↗ ·Future directions of chemical theory and computation
Pure and Applied Chemistry · 2021
Yuyuan Lu, Geng Deng, Zhigang Shuai
Read original paper ↗ ·Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems
Chemical Reviews · 2021
John A. Keith, Valentín Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus‐Robert Müller, Alexandre Tkatchenko
Read original paper ↗ ·Computational Discovery of Transition-metal Complexes: From High-throughput Screening to Machine Learning
Chemical Reviews · 2021
Aditya Nandy, Chenru Duan, Michael G. Taylor, Fang Liu, Adam H. Steeves, Heather J. Kulik
Read original paper ↗ ·G ryffin : An algorithm for Bayesian optimization of categorical variables informed by expert knowledge
Applied Physics Reviews · 2021
Florian Häse, Matteo Aldeghi, Riley J. Hickman, Loïc M. Roch, Alán Aspuru‐Guzik
Read original paper ↗ ·Chemical language models enable navigation in sparsely populated chemical space
Nature Machine Intelligence · 2021
Michael A. Skinnider, Richard Greg Stacey, David Scott Wishart, Leonard J. Foster
Read original paper ↗ ·Trends in Deep Learning for Property-driven Drug Design
Current Medicinal Chemistry · 2021
Jannis Born, Matteo Manica
Read original paper ↗ ·Data-science driven autonomous process optimization
Communications Chemistry · 2021
Melodie Christensen, Lars P. E. Yunker, Folarin Adedeji, Florian Häse, Loı̈c M. Roch, Tobias Gensch, Gabe Gomes, Tara Zepel, Matthew S. Sigman, Alán Aspuru‐Guzik, Jason E. Hein
Read original paper ↗ ·Exploring Multidimensional Chemical Spaces: Instrumentation and Chemical Systems for the Parallelization of Hydrogen Evolving Photocatalytic Reactions
Energy & Fuels · 2021
Eric M. Lopato, Stefan Bernhard
Read original paper ↗ ·National Institutes of Health (NIH) Workshop on Reaction Informatics
ChemRxiv · 2021
Wendy A. Warr
Read original paper ↗ ·Predicting gas–particle partitioning coefficients of atmospheric molecules with machine learning
Atmospheric chemistry and physics · 2021
Emma Lumiaro, Milica Todorović, Theo Kurtén, Hanna Vehkamäki, Patrick Rinke
Read original paper ↗ ·Mechanisms, challenges, and opportunities of dual Ni/ photoredox‐catalyzed C(sp 2 )–C(sp 3 ) cross‐couplings
Wiley Interdisciplinary Reviews Computational Molecular Science · 2021
Mingbin Yuan, Osvaldo Gutiérrez
Read original paper ↗ ·GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics
Journal of Cheminformatics · 2021
M. Sicho, Xuhan Liu, Daniel Svozil, Gerard J. P. van Westen
Read original paper ↗ ·Designing small molecules for therapeutic success: A contemporary perspective
Drug Discovery Today · 2021
Tristan S. Maurer, Martin P. Edwards, David Hepworth, Patrick R. Verhoest, Charlotte M. N. Allerton
Read original paper ↗ ·An In-depth Summary of Recent Artificial Intelligence Applications in Drug Design
arXiv (Cornell University) · 2021
Zhang, Yi
Read original paper ↗ ·Amortized Tree Generation for Bottom-up Synthesis Planning and Synthesizable Molecular Design
arXiv (Cornell University) · 2021
Wenhao Gao, Rocío Mercado, Connor W. Coley
Read original paper ↗ ·Enabling modular autonomous feedback-loops in materials science through hierarchical experimental laboratory automation and orchestration
Venue not supplied by source · 2021
Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Hermann Richter, Maximilian Fichtner, John M. Gregoire, Helge Sören Stein
Read original paper ↗ ·Recent advances in autonomous synthesis of materials
ChemPhysMater · 2021
Yucen Li, Lingling Xia, Yi‐Ming Fan, Qinyue Wang, Ming Zhe Hu
Read original paper ↗ ·The Evolution of Data-Driven Modeling in Organic Chemistry
ACS Central Science · 2021
Wendy L. Williams, Lingyu Zeng, Tobias Gensch, Matthew S. Sigman, Abigail G. Doyle, Eric V. Anslyn
Read original paper ↗ ·Transition to sustainable chemistry through digitalization
Chem · 2021
Peter Fantke, Claudio Cinquemani, Polina Yaseneva, Jonathas De Mello, Henning Schwabe, Bjoern Ebeling, Alexei A. Lapkin
Read original paper ↗ ·NEXTorch: A Design and Bayesian Optimization Toolkit for Chemical Sciences and Engineering
Journal of Chemical Information and Modeling · 2021
Yifan Wang, Tai-Ying Chen, Dionisios G. Vlachos
Read original paper ↗ ·Accelerate Synthesis of Metal–Organic Frameworks by a Robotic Platform and Bayesian Optimization
ACS Applied Materials & Interfaces · 2021
Yunchao Xie, Chi Zhang, Heng Deng, Bujingda Zheng, Jheng‐Wun Su, Kenyon Shutt, Jian Lin
Read original paper ↗ ·Automated high throughput pKa and distribution coefficient measurements of pharmaceutical compounds for the SAMPL8 blind prediction challenge
Journal of Computer-Aided Molecular Design · 2021
Matthew Bahr, Aakankschit Nandkeolyar, John K. Kenna, Neysa Nevins, Luigi Da Vià, Mehtap Işık, John D. Chodera, David L. Mobley
Read original paper ↗ ·Multi-swarm UPSO algorithm based on seed strategy for atomic clusters structure optimization
Computational Biology and Chemistry · 2021
Xinghua Tang, Jing Liu, Jingjing Zhu, Lihai Zhou, Yining Zhang
Read original paper ↗ ·High‐Throughput Experimentation and Computational Freeway Lanes for Accelerated Battery Electrolyte and Interface Development Research
Advanced Energy Materials · 2021
Anass Benayad, Diddo Diddens, Andreas Heuer, Anand Narayanan Krishnamoorthy, Moumita Maiti, Frédéric Le Cras, Maxime Legallais, Fuzhan Rahmanian, Yuyoung Shin, Helge Sören Stein, Martin Winter, Christian Wölke, Peng Yan, Isidora Cekić-Lasković
Read original paper ↗ ·Modern nanoscience: Convergence of AI, robotics, and colloidal synthesis
Applied Physics Reviews · 2021
Robert W. Epps, Milad Abolhasani
Read original paper ↗ ·Implications of the BATTERY 2030+ AI‐Assisted Toolkit on Future Low‐TRL Battery Discoveries and Chemistries
Advanced Energy Materials · 2021
Arghya Bhowmik, Maitane Berecibar, Montse Casas‐Cabanas, Gábor Cśanyi, Robert Dominko, Kersti Hermansson, M. Rosa Palacín, Helge Sören Stein, Tejs Vegge
Read original paper ↗ ·Rechargeable Batteries of the Future—The State of the Art from a BATTERY 2030+ Perspective
Advanced Energy Materials · 2021
Maximilian Fichtner, Kristina Edström, Elixabete Ayerbe, Maitane Berecibar, Arghya Bhowmik, Ivano E. Castelli, Simon Clark, Robert Dominko, Merve Erakca, Alejandro A. Franco, Alexis Grimaud, Birger Horstmann, Arnulf Latz, Henning Lorrmann, Marcel Meeus, Rekha Narayan, Frank Pammer, Janna Ruhland, Helge Sören Stein, Tejs Vegge, Marcel Weil
Read original paper ↗ ·Progress towards machine learning reaction rate constants
Physical Chemistry Chemical Physics · 2021
Evan Komp, Nida Janulaitis, Stéphanie Valleau
Read original paper ↗ ·Optimizing molecules using efficient queries from property evaluations
Nature Machine Intelligence · 2021
Samuel C. Hoffman, Vijil Chenthamarakshan, Kahini Wadhawan, Pin‐Yu Chen, Payel Das
Read original paper ↗ ·Artificial intelligence–enabled fuel design
Elsevier eBooks · 2022
Kiran K. Yalamanchi, André Nicolle, S. Mani Sarathy
Read original paper ↗ ·Bayesian optimization with known experimental and design constraints for chemistry applications
Digital Discovery · 2022
Riley J. Hickman, Matteo Aldeghi, Florian Häse, Alán Aspuru‐Guzik
Read original paper ↗ ·Continuous stirred-tank reactor cascade platform for self-optimization of reactions involving solids
Reaction Chemistry & Engineering · 2022
Kakasaheb Y. Nandiwale, Travis Hart, Andrew F. Zahrt, Anirudh M. K. Nambiar, Prajwal T. Mahesh, Yiming Mo, María José Nieves‐Remacha, Martin D. Johnson, Pablo García‐Losada, Carlos Mateos, Juan A. Rincón, Klavs F. Jensen
Read original paper ↗ ·Hyperconverged autonomous organic reaction infrastructure (HAORI) driven by SpecSNN, for low dielectric constant polymer research
Digital Discovery · 2022
Yanheng Xu, Kai-Bin Qiu, Shuyu Xiao, Jiechun Liang, Tingchao He, Xi Zhu
Read original paper ↗ ·Limitations of machine learning models when predicting compounds with completely new chemistries: possible improvements applied to the discovery of new non-fullerene acceptors
Digital Discovery · 2022
Zhi‐Wen Zhao, Marcos del Cueto, Alessandro Troisi
Read original paper ↗ ·Machine learning the quantum flux–flux correlation function for catalytic surface reactions
Digital Discovery · 2022
Brenden Galen Pelkie, Stéphanie Valleau
Read original paper ↗ ·Prospects and challenges for autonomous catalyst discovery viewed from an experimental perspective
Catalysis Science & Technology · 2022
Annette Trunschke
Read original paper ↗ ·Enabling Modular Autonomous Feedback‐Loops in Materials Science through Hierarchical Experimental Laboratory Automation and Orchestration
Advanced Materials Interfaces · 2022
Fuzhan Rahmanian, Jackson Flowers, Dan Guevarra, Matthias Hermann Richter, Maximilian Fichtner, Phillip Donnely, John M. Gregoire, Helge Sören Stein
Read original paper ↗ ·From Platform to Knowledge Graph: Evolution of Laboratory Automation
JACS Au · 2022
Jiaru Bai, Liwei Cao, Sebastian Mosbach, Jethro Akroyd, Alexei A. Lapkin, Markus Kraft
Read original paper ↗ ·A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
Journal of the American Chemical Society · 2022
Tobias Gensch, Gabe Gomes, Pascal Friederich, Ellyn Peters, Théophile Gaudin, Robert Pollice, Kjell Jorner, AkshatKumar Nigam, Michael Lindner-D’Addario, Matthew S. Sigman, Alán Aspuru‐Guzik
Read original paper ↗ ·Machine Learning Assisted Design of Experiments for Solid State Electrolyte Lithium Aluminum Titanium Phosphate
Frontiers in Materials · 2022
Yinghan Zhao, Nikolas Schiffmann, Arnd Koeppe, Nico Brandt, Ethel C. Bucharsky, Karl G. Schell, Michael A. Selzer, Britta Nestler
Read original paper ↗ ·Towards artificial intelligence at scale in the chemical industry
AIChE Journal · 2022
Leo H. Chiang, Birgit Braun, Zhenyu Wang, Iván Castillo
Read original paper ↗ ·Autonomous platforms for data-driven organic synthesis
Nature Communications · 2022
Wenhao Gao, Priyanka Raghavan, Connor W. Coley
Read original paper ↗ ·Data-Driven Design and Autonomous Experimentation in Soft and Biological Materials Engineering
Annual Review of Chemical and Biomolecular Engineering · 2022
Andrew L. Ferguson, Keith A. Brown
Read original paper ↗ ·Exploration of Ultralarge Compound Collections for Drug Discovery
Journal of Chemical Information and Modeling · 2022
Wendy A. Warr, Marc C. Nicklaus, Christos A. Nicolaou, Matthias Rarey
Read original paper ↗ ·The case for data science in experimental chemistry: examples and recommendations
Nature Reviews Chemistry · 2022
Junko Yano, Kelly J. Gaffney, John M. Gregoire, Linda Hung, A. Ourmazd, Joshua Schrier, James A. Sethian, Francesca Maria Toma
Read original paper ↗ ·Defining Levels of Automated Chemical Design
Journal of Medicinal Chemistry · 2022
Brian B. Goldman, Steven M. Kearnes, Trevor Joseph Kramer, Patrick Riley, W. Patrick Walters
Read original paper ↗ ·Machine Learning for Chemical Reactivity: The Importance of Failed Experiments
Angewandte Chemie International Edition · 2022
Felix Strieth‐Kalthoff, Frederik Sandfort, Marius Kühnemund, Felix R. Schäfer, Herbert Kuchen, Frank Glorius
Read original paper ↗ ·