4.7 Review

Toward Machine Learning-Enhanced High-Throughput Experimentation

Related references

Note: Only part of the references are listed.
Review Chemistry, Multidisciplinary

Autonomous Discovery in the Chemical Sciences Part I: Progress

Connor W. Coley et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Article Engineering, Environmental

Automated self-optimisation of multi-step reaction and separation processes using machine learning

Adam D. Clayton et al.

CHEMICAL ENGINEERING JOURNAL (2020)

Article Multidisciplinary Sciences

Closed-loop optimization of fast-charging protocols for batteries with machine learning

Peter M. Attia et al.

NATURE (2020)

Article Chemistry, Applied

Exploring Homogeneous Conditions for Mild Buchwald-Hartwig Amination in Batch and Flow

Saeed K. Kashani et al.

ORGANIC PROCESS RESEARCH & DEVELOPMENT (2020)

Article Multidisciplinary Sciences

A unified machine-learning protocol for asymmetric catalysis as a proof of concept demonstration using asymmetric hydrogenation

Sukriti Singh et al.

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2020)

Article Biochemical Research Methods

Artificial neural networks for quantitative online NMR spectroscopy

Simon Kern et al.

ANALYTICAL AND BIOANALYTICAL CHEMISTRY (2020)

Article Chemistry, Medicinal

Machine Learning in Mass Spectrometry: A MALDI-TOF MS Approach to Phenotypic Antibacterial Screening

Luuk N. van Oosten et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

Article Chemistry, Medicinal

Chemists: AI Is Here; Unite To Get the Benefits

Edward J. Griffen et al.

JOURNAL OF MEDICINAL CHEMISTRY (2020)

Article Chemistry, Multidisciplinary

Machine-Learning-Assisted Synthesis of Polar Racemates

Matthew L. Nisbet et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)

Article Multidisciplinary Sciences

A Bayesian experimental autonomous researcher for mechanical design

Aldair E. Gongora et al.

SCIENCE ADVANCES (2020)

Article Multidisciplinary Sciences

Automated radial synthesis of organic molecules

Sourav Chatterjee et al.

NATURE (2020)

Article Chemistry, Multidisciplinary

A Multifunctional Microfluidic Platform for High-Throughput Experimentation of Electroorganic Chemistry

Yiming Mo et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2020)

Review Pharmacology & Pharmacy

Bayer's in silico ADMET platform: a journey of machine learning over the past two decades

Andreas H. Goeller et al.

DRUG DISCOVERY TODAY (2020)

Article Chemistry, Multidisciplinary

A Modular Programmable Inorganic Cluster Discovery Robot for the Discovery and Synthesis of Polyoxometalates

Daniel S. Salley et al.

ACS CENTRAL SCIENCE (2020)

Article Chemistry, Medicinal

General Protocol for the Accurate Prediction of Molecular 13C/1H NMR Chemical Shifts via Machine Learning Augmented DFT

Peng Gao et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2020)

Article Multidisciplinary Sciences

A mobile robotic chemist

Benjamin Burger et al.

NATURE (2020)

Article Chemistry, Applied

Fully Automated Chemical Synthesis: Toward the Universal Synthesizer

Nathan Collins et al.

ORGANIC PROCESS RESEARCH & DEVELOPMENT (2020)

Article Multidisciplinary Sciences

Efficient Closed-loop Maximization of Carbon Nanotube Growth Rate using Bayesian Optimization

Jorge Chang et al.

SCIENTIFIC REPORTS (2020)

Article Chemistry, Multidisciplinary

Iterative experimental design based on active machine learning reduces the experimental burden associated with reaction screening

Natalie S. Eyke et al.

REACTION CHEMISTRY & ENGINEERING (2020)

Article Materials Science, Multidisciplinary

Machine-Learning-Guided Morphology Engineering of Nanoscale Metal-Organic Frameworks

Peican Chen et al.

MATTER (2020)

Article Chemistry, Multidisciplinary

Pushing property limits in materials discovery via boundless objective-free exploration

Kei Terayama et al.

CHEMICAL SCIENCE (2020)

Review Chemistry, Physical

High-throughput experimentation meets artificial intelligence: a new pathway to catalyst discovery

Katherine McCullough et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

Article Chemistry, Multidisciplinary

Multivariate analysis of inline benchtop NMR data enables rapid optimization of a complex nitration in flow

Peter Sagmeister et al.

REACTION CHEMISTRY & ENGINEERING (2020)

Review Chemistry, Multidisciplinary

Universal Chemical Synthesis and Discovery with 'The Chemputer'

Piotr S. Gromski et al.

TRENDS IN CHEMISTRY (2020)

Article Chemistry, Medicinal

In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening

Jochen Sieg et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2019)

Article Chemistry, Multidisciplinary

Rapid Prediction of Electron-Ionization Mass Spectrometry Using Neural Networks

Jennifer N. Wei et al.

ACS CENTRAL SCIENCE (2019)

Article Chemistry, Applied

The Evolution of High-Throughput Experimentation in Pharmaceutical Development and Perspectives on the Future

Steven M. Mennen et al.

ORGANIC PROCESS RESEARCH & DEVELOPMENT (2019)

Article Chemistry, Analytical

Deep Neural Networks for Classification of LC-MS Spectral Peaks

Edward D. Kantz et al.

ANALYTICAL CHEMISTRY (2019)

Article Multidisciplinary Sciences

A robotic platform for flow synthesis of organic compounds informed by AI planning

Connor W. Coley et al.

SCIENCE (2019)

Article Multidisciplinary Sciences

High Throughput Experimentation Using DESI-MS to Guide Continuous-Flow Synthesis

Bradley P. Loren et al.

SCIENTIFIC REPORTS (2019)

Review Chemistry, Multidisciplinary

High Throughput Strategies for the Discovery and Optimization of Catalytic Reactions

Eric S. Isbrandt et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2019)

Article Multidisciplinary Sciences

Organic synthesis in a modular robotic system driven by a chemical programming language

Sebastian Steiner et al.

SCIENCE (2019)

Article Multidisciplinary Sciences

Prediction of higher-selectivity catalysts by computer-driven worlflow and machine learning

Andrew F. Zahrt et al.

SCIENCE (2019)

Article Multidisciplinary Sciences

The METLIN small molecule dataset for machine learning-based retention time prediction

Xavier Domingo-Almenara et al.

NATURE COMMUNICATIONS (2019)

Review Chemistry, Multidisciplinary

Next-Generation Experimentation with Self-Driving Laboratories

Florian Hase et al.

TRENDS IN CHEMISTRY (2019)

Article Chemistry, Multidisciplinary

Rapid analytical characterization of high-throughput chemistry screens utilizing desorption electrospray ionization mass spectrometry

James W. Sawicki et al.

REACTION CHEMISTRY & ENGINEERING (2019)

Article Chemistry, Multidisciplinary

A quantitative uncertainty metric controls error in neural network-driven chemical discovery

Jon Paul Janet et al.

CHEMICAL SCIENCE (2019)

Article Chemistry, Multidisciplinary

Machine learning and molecular descriptors enable rational solvent selection in asymmetric catalysis

Yehia Amar et al.

CHEMICAL SCIENCE (2019)

Article Multidisciplinary Sciences

Machine learning-powered antibiotics phenotypic drug discovery

Sannah Zoffmann et al.

SCIENTIFIC REPORTS (2019)

Review Chemistry, Multidisciplinary

Machine Learning in Computer-Aided Synthesis Planning

Connor W. Coley et al.

ACCOUNTS OF CHEMICAL RESEARCH (2018)

Article Chemistry, Medicinal

Perturbation-Theory and Machine Learning (PTML) Model for High-Throughput Screening of Parham Reactions: Experimental and Theoretical Studies

Lorena Simon-Vidal et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Article Chemistry, Medicinal

Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization

Izhar Wallach et al.

JOURNAL OF CHEMICAL INFORMATION AND MODELING (2018)

Article Operations Research & Management Science

Efficient multiobjective optimization employing Gaussian processes, spectral sampling and a genetic algorithm

Eric Bradford et al.

JOURNAL OF GLOBAL OPTIMIZATION (2018)

Article Chemistry, Physical

Computer-Aided Screening of Conjugated Polymers for Organic Solar Cell: Classification by Random Forest

Shinji Nagasawa et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)

Article Chemistry, Multidisciplinary

Deoxyfluorination with Sulfonyl Fluorides: Navigating Reaction Space with Machine Learning

Matthew K. Nielsen et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2018)

Article Chemistry, Multidisciplinary

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

Rafael Gomez-Bombarelli et al.

ACS CENTRAL SCIENCE (2018)

Article Multidisciplinary Sciences

Controlling an organic synthesis robot with machine learning to search for new reactivity

Jaroslaw M. Granda et al.

NATURE (2018)

Article Multidisciplinary Sciences

Planning chemical syntheses with deep neural networks and symbolic AI

Marwin H. S. Segler et al.

NATURE (2018)

Review Multidisciplinary Sciences

Inverse molecular design using machine learning: Generative models for matter engineering

Benjamin Sanchez-Lengeling et al.

SCIENCE (2018)

Article Multidisciplinary Sciences

Reconfigurable system for automated optimization of diverse chemical reactions

Anne-Catherine Bedard et al.

SCIENCE (2018)

Article Multidisciplinary Sciences

Deep reinforcement learning for de novo drug design

Mariya Popova et al.

SCIENCE ADVANCES (2018)

Article Chemistry, Physical

Efficient search of compositional space for hybrid organic-inorganic perovskites via Bayesian optimization

Henry C. Herbol et al.

NPJ COMPUTATIONAL MATERIALS (2018)

Article Biochemistry & Molecular Biology

Repurposing High-Throughput Image Assays Enables Biological Activity Prediction for Drug Discovery

Jaak Simm et al.

CELL CHEMICAL BIOLOGY (2018)

Review Chemistry, Analytical

Current challenges and future prospects in chromatographic method development for pharmaceutical research

Frederick T. Mattrey et al.

TRAC-TRENDS IN ANALYTICAL CHEMISTRY (2017)

Article Chemistry, Multidisciplinary

Prediction of Organic Reaction Outcomes Using Machine Learning

Connor W. Coley et al.

ACS CENTRAL SCIENCE (2017)

Article Chemistry, Multidisciplinary

Optimizing Chemical Reactions with Deep Reinforcement Learning

Zhenpeng Zhou et al.

ACS CENTRAL SCIENCE (2017)

Review Chemistry, Multidisciplinary

The Hitchhiker's Guide to Flow ChemistryII

Matthew B. Plutschack et al.

CHEMICAL REVIEWS (2017)

Article Engineering, Manufacturing

High-Dimensional Materials and Process Optimization Using Data-Driven Experimental Design with Well-Calibrated Uncertainty Estimates

Julia Ling et al.

INTEGRATING MATERIALS AND MANUFACTURING INNOVATION (2017)

Article Chemistry, Multidisciplinary

Material-Efficient Microfluidic Platform for Exploratory Studies of Visible-Light Photoredox Catalysis

Connor W. Coley et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

Article Engineering, Chemical

Flow chemistryMicroreaction technology comes of age

Klavs F. Jensen

AICHE JOURNAL (2017)

Editorial Material Multidisciplinary Sciences

IS THERE A REPRODUCIBILITY CRISIS?

Monya Baker

NATURE (2016)

Article Computer Science, Artificial Intelligence

Probabilistic programming in Python using PyMC3

John Salvatier et al.

PEERJ COMPUTER SCIENCE (2016)

Article Multidisciplinary Sciences

Nanomole-scale high-throughput chemistry for the synthesis of complex molecules

Alexander Buitrago Santanilla et al.

SCIENCE (2015)