Papers citing Autonomous Discovery in the Chemical Sciences Part II: Outlook
Autonomous Discovery in the Chemical Sciences Part I: Progress
Angewandte Chemie International Edition · 2019
Connor W. Coley, Natalie S. Eyke, Klavs F. Jensen
Read original paper ↗ ·Artificial General Intelligence: A New Perspective, with Application to Scientific Discovery
Venue not supplied by source · 2019
A. M. Khalili
Read original paper ↗ ·AI-assisted synthesis prediction
Drug Discovery Today Technologies · 2019
Simon Johansson, Amol Thakkar, Thierry Kogej, Esben Jannik Bjerrum, Samuel Genheden, Tomas Bastys, Christos C. Kannas, Alexander Schliep, Hongming Chen, Ola Engkvist
Read original paper ↗ ·Benchmarking the acceleration of materials discovery by sequential learning
Chemical Science · 2020
Brian A. Rohr, Helge Sören Stein, Dan Guevarra, Yu Wang, Joel A. Haber, Muratahan Aykol, Santosh K. Suram, John M. Gregoire
Read original paper ↗ ·Automated, Accelerated Nanoscale Synthesis of Iminopyrrolidines
Angewandte Chemie International Edition · 2020
Angelina Osipyan, Shabnam Shaabani, Robert Warmerdam, Svitlana Valentinovna Shishkina, Harry Böltz, Alexander S. S. Dömling
Read original paper ↗ ·Current and Future Roles of Artificial Intelligence in Medicinal Chemistry Synthesis
Journal of Medicinal Chemistry · 2020
Thomas J. Struble, Juan C. Alvarez, Scott P. Brown, Milan Chytil, Justin S. Cisar, Renée L. DesJarlais, Ola Engkvist, Scott A. Frank, Daniel R. Greve, Daniel J. Griffin, Xinjun Hou, Jeffrey W. Johannes, Constantine Kreatsoulas, Brian R. Lahue, Miriam Mathea, Georg Mogk, Christos A. Nicolaou, Andrew Palmer, Daniel J. Price, Richard I. Robinson, Sebastian Salentin, Xing Li, Tommi Jaakkola, William H. Green, Regina Barzilay, Connor W. Coley, Klavs F. Jensen
Read original paper ↗ ·Inverse methods for design of soft materials
The Journal of Chemical Physics · 2020
Zachary M. Sherman, Michael P. Howard, Beth A. Lindquist, Ryan B. Jadrich, Thomas M. Truskett
Read original paper ↗ ·Learning To Navigate The Synthetically Accessible Chemical Space Using Reinforcement Learning
arXiv (Cornell University) · 2020
Sai Krishna Gottipati, Boris Sattarov, Sufeng Niu, Yashaswi Pathak, Haoran Wei, Shengchao Liu, Karam M. J. Thomas, Simon Blackburn, Connor W. Coley, Jian Guo Tang, Sarath Chandar, Yoshua Bengio
Read original paper ↗ ·Recent progress on discovery and properties prediction of energy materials: Simple machine learning meets complex quantum chemistry
Journal of Energy Chemistry · 2020
Yongqiang Kang, Lejing Li, Baohua Li
Read original paper ↗ ·Role of Artificial Intelligence and Machine Learning in Nanosafety
Small · 2020
David Alan Winkler
Read original paper ↗ ·Automation of Synthesis in Medicinal Chemistry: Progress and Challenges
ACS Medicinal Chemistry Letters · 2020
Elizabeth Farrant
Read original paper ↗ ·A generalized benders decomposition-based global optimization approach to symbolic regression for explicit surrogate modeling from limited data information
Computers & Chemical Engineering · 2020
Jiawen Wei, Zhihong Yuan
Read original paper ↗ ·Designing and understanding light-harvesting devices with machine learning
Nature Communications · 2020
Florian Häse, Loı̈c M. Roch, Pascal Friederich, Alán Aspuru‐Guzik
Read original paper ↗ ·Flow Synthesis of Metal Halide Perovskite Quantum Dots: From Rapid Parameter Space Mapping to AI-Guided Modular Manufacturing
Matter · 2020
Kameel Abdel‐Latif, Fazel Bateni, Steven H. Crouse, Milad Abolhasani
Read original paper ↗ ·Adaptive Optimization of Chemical Reactions with Minimal Experimental Information
Cell Reports Physical Science · 2020
Daniel Reker, Emily A. Hoyt, Gonçalo J. L. Bernardes, Tiago Rodrigues
Read original paper ↗ ·Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies
Chemical Science · 2020
Kjell Jorner, Tore Brinck, Per‐Ola Norrby, David Buttar
Read original paper ↗ ·Deep Learning for Prediction and Optimization of Fast-Flow Peptide Synthesis
ACS Central Science · 2020
Somesh Mohapatra, Nina Hartrampf, Mackenzie Poskus, Andrei Loas, Rafael Gómez‐Bombarelli, Bradley L. Pentelute
Read original paper ↗ ·Deep Learning in Protein Structural Modeling and Design
Patterns · 2020
Wenhao Gao, Sai Pooja Mahajan, Jeremias Sulam, Jeffrey J. Gray
Read original paper ↗ ·A Recommender System for Inverse Design of Polycarbonates and Polyesters
Macromolecules · 2020
Nathaniel H. Park, Dmitry Yu. Zubarev, James L. Hedrick, Vivien Kiyek, Christiaan H. W. A. Corbet, Simon Lottier
Read original paper ↗ ·Solvent Selection for Mitsunobu Reaction Driven by an Active Learning Surrogate Model
Organic Process Research & Development · 2020
Chonghuan Zhang, Yehia Amar, Liwei Cao, Alexei A. Lapkin
Read original paper ↗ ·Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently
Biochemical Journal · 2020
Douglas Bruce Kell, Soumitra Samanta, Neil Swainston
Read original paper ↗ ·Defining and Exploring Chemical Spaces
Trends in Chemistry · 2020
Connor W. Coley
Read original paper ↗ ·Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors
Chemical Science · 2020
Yanfei Guan, Connor W. Coley, Haoyang Wu, Duminda S. Ranasinghe, Esther Heid, Thomas J. Struble, Lagnajit Pattanaik, William H. Green, Klavs F. Jensen
Read original paper ↗ ·Accelerating the optimization of enzyme-catalyzed synthesis conditions via machine learning and reactivity descriptors
Organic & Biomolecular Chemistry · 2021
Zhongyu Wan, Quan‐De Wang, Dongchang Liu, Jinhu Liang
Read original paper ↗ ·Chemical data intelligence for sustainable chemistry
Chemical Society Reviews · 2021
Jana M. Weber, Zhen Guo, Chonghuan Zhang, Artur M. Schweidtmann, Alexei A. Lapkin
Read original paper ↗ ·Combining machine learning and high-throughput experimentation to discover photocatalytically active organic molecules
Chemical Science · 2021
Xiaobo Li, Phillip M. Maffettone, Yu Che, Tao Liu, Linjiang Chen, Andrew Ian Cooper
Read original paper ↗ ·Data-driven machine learning model for the prediction of oxygen vacancy formation energy of metal oxide materials
Physical Chemistry Chemical Physics · 2021
Zhongyu Wan, Quan‐De Wang, Dongchang Liu, Jinhu Liang
Read original paper ↗ ·Golem: an algorithm for robust experiment and process optimization
Chemical Science · 2021
Matteo Aldeghi, Florian Häse, Riley J. Hickman, Isaac Tamblyn, Alán Aspuru‐Guzik
Read original paper ↗ ·Toward autonomous design and synthesis of novel inorganic materials
Materials Horizons · 2021
Nathan J. Szymanski, Yan Zeng, Haoyan Huo, Christopher J. Bartel, Haegyeom Kim, Gerbrand Ceder
Read original paper ↗ ·Toward Machine Learning-Enhanced High-Throughput Experimentation
Trends in Chemistry · 2021
Natalie S. Eyke, Brent A. Koscher, Klavs F. Jensen
Read original paper ↗ ·Future medicinal chemists experience flow chemistry: optimization by experimental design of the limiting synthetic step to the antifungal drug econazole nitrate
Journal of Flow Chemistry · 2021
Bruno Cerra, Antimo Gioiello
Read original paper ↗ ·Machine learning, artificial intelligence, and data science breaking into drug design and neglected diseases
Wiley Interdisciplinary Reviews Computational Molecular Science · 2021
José Peña Guerrero, Paul Nguewa, Alfonso T. García‐Sosa
Read original paper ↗ ·Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space
ChemRxiv · 2021
Michael A. Skinnider, R. Greg Stacey, David Scott Wishart, Leonard J. Foster
Read original paper ↗ ·Comment on acp-2020-1258
Venue not supplied by source · 2021
Emma Lumiaro, Milica TodoroviÄ, Theo Kurtén, Hanna Vehkamäki, Patrick Rinke
Read original paper ↗ ·Comment on acp-2020-1258
Venue not supplied by source · 2021
Lumiaro, Emma, TodoroviÄ, Milica, Kurten, Theo, Hanna Vehkamäki, Rinke, Patrick
Read original paper ↗ ·Automated robotic platforms in design and development of formulations
AIChE Journal · 2021
Liwei Cao, Danilo Russo, Alexei A. Lapkin
Read original paper ↗ ·Gemini: Dynamic Bias Correction for Autonomous Experimentation and Molecular Simulation
arXiv (Cornell University) · 2021
Riley J. Hickman, Florian Häse, Loı̈c M. Roch, Alán Aspuru‐Guzik
Read original paper ↗ ·Ready, Set, Flow! Automated Continuous Synthesis and Optimization
Trends in Chemistry · 2021
Christopher P. Breen, Anirudh M. K. Nambiar, Timothy F. Jamison, Klavs F. Jensen
Read original paper ↗ ·Olympus: a benchmarking framework for noisy optimization and experiment planning
Machine Learning Science and Technology · 2021
Florian Häse, Matteo Aldeghi, Riley J Hickman, Loïc M Roch, Melodie Christensen, Elena Liles, Jason E Hein, Alán Aspuru‐Guzik
Read original paper ↗ ·Organic reactivity from mechanism to machine learning
Nature Reviews Chemistry · 2021
Kjell Jorner, Anna Tomberg, Christoph Alexander Bauer, Christian Sköld, Per‐Ola Norrby
Read original paper ↗ ·Comment on acp-2020-1258
Venue not supplied by source · 2021
Lumiaro, Emma, TodoroviÄ, Milica, Kurten, Theo, Hanna Vehkamäki, Rinke, Patrick
Read original paper ↗ ·Toward Building Science Discovery Machines
arXiv (Cornell University) · 2021
Khalili, Abdullah, Abdelhamid Bouchachia
Read original paper ↗ ·Predicting Reaction Yields via Supervised Learning
Accounts of Chemical Research · 2021
Andrzej M. Żurański, Jesus I. Martinez Alvarado, Benjamin J. Shields, Abigail G. Doyle
Read original paper ↗ ·Machine learning the quantum-chemical properties of metal–organic frameworks for accelerated materials discovery
Matter · 2021
Andrew Rosen, Shaelyn M. Iyer, Debmalya Ray, Zhenpeng Yao, Alán Aspuru‐Guzik, Laura Gagliardi, Justin M. Notestein, Randall Q. Snurr
Read original paper ↗ ·Isolated metal atoms and clusters for alkane activation: Translating knowledge from enzymatic and homogeneous to heterogeneous systems
Chem · 2021
Lichen Liu, Avelino Corma
Read original paper ↗ ·Reply on RC1
Venue not supplied by source · 2021
Emma Lumiaro
Read original paper ↗ ·Reply on RC2
Venue not supplied by source · 2021
Emma Lumiaro
Read original paper ↗ ·Reply on RC3
Venue not supplied by source · 2021
Emma Lumiaro
Read original paper ↗ ·Inferring experimental procedures from text-based representations of chemical reactions
Nature Communications · 2021
Alain C. Vaucher, Philippe Schwaller, Joppe Geluykens, Vishnu H Nair, Anna Iuliano, Teodoro Laino
Read original paper ↗ ·Using a genetic algorithm to find molecules with good docking scores
PeerJ Physical Chemistry · 2021
Casper Steinmann, Jan Halborg Jensen
Read original paper ↗ ·