Gryffin: An algorithm for Bayesian optimization of categorical variables informed by expert knowledge

Bayesian reaction optimization as a tool for chemical synthesis

(2021) Benjamin J. Shields et al.   NATURE

Beyond Ternary OPV: High‐Throughput Experimentation and Self‐Driving Laboratories Optimize Multicomponent Systems

(2020) Stefan Langner et al.   ADVANCED MATERIALS

Toward “On‐Demand” Materials Synthesis and Scientific Discovery through Intelligent Robots

(2020) Jiagen Li et al.   Advanced Science

Bayesian Optimization for Materials Design with Mixed Quantitative and Qualitative Variables

(2020) Yichi Zhang et al.   Scientific Reports

Effect of Increasing the Descriptor Set on Machine Learning Prediction of Small Molecule-Based Organic Solar Cells

(2020) Zhi-Wen Zhao et al.   CHEMISTRY OF MATERIALS

Accelerated discovery of organic polymer photocatalysts for hydrogen evolution from water through the integration of experiment and theory

(2019) Yang Bai et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2019) Steven M Mennen et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

A Latent Variable Approach to Gaussian Process Modeling with Qualitative and Quantitative Factors

(2019) Yichi Zhang et al.   TECHNOMETRICS

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

(2019) Connor W. Coley et al.   SCIENCE

Autonomous discovery in the chemical sciences part II: Outlook

(2019) Connor W Coley et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Autonomous discovery in the chemical sciences part I: Progress

(2019) Klavs F. Jensen et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Dealing with categorical and integer-valued variables in Bayesian Optimization with Gaussian processes

(2019) Eduardo C. Garrido-Merchán et al.   NEUROCOMPUTING

A Kriging-Based Approach to Autonomous Experimentation with Applications to X-Ray Scattering

(2019) Marcus M. Noack et al.   Scientific Reports

Organic solar cells based on non-fullerene acceptors

(2018) Jianhui Hou et al.   NATURE MATERIALS

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

(2018) Harikrishna Sahu et al.   Advanced Energy Materials

Mordred: a molecular descriptor calculator

(2018) Hirotomo Moriwaki et al.   Journal of Cheminformatics

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

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

Accelerating the discovery of materials for clean energy in the era of smart automation

(2018) Daniel P. Tabor et al.   Nature Reviews Materials

Non-fullerene acceptors for organic solar cells

(2018) Cenqi Yan et al.   Nature Reviews Materials

Using Evolutionary Algorithms and Machine Learning to Explore Sequence Space for the Discovery of Antimicrobial Peptides

(2018) Mari Yoshida et al.   Chem

Accelerated discovery of metallic glasses through iteration of machine learning and high-throughput experiments

(2018) Fang Ren et al.   Science Advances

Optimum catalyst selection over continuous and discrete process variables with a single droplet microfluidic reaction platform

(2018) Lorenz M. Baumgartner et al.   Reaction Chemistry & Engineering

An Autonomous Self-Optimizing Flow Reactor for the Synthesis of Natural Product Carpanone

(2018) Daniel Cortés-Borda et al.   JOURNAL OF ORGANIC CHEMISTRY

Reconfigurable system for automated optimization of diverse chemical reactions

(2018) Anne-Catherine Bédard et al.   SCIENCE

Chimera: enabling hierarchy based multi-objective optimization for self-driving laboratories

(2018) Florian Häse et al.   Chemical Science

Phoenics: A Bayesian Optimizer for Chemistry

(2018) Florian Häse et al.   ACS Central Science

Efficient and stable solution-processed planar perovskite solar cells via contact passivation

(2017) Hairen Tan et al.   SCIENCE

Snap deconvolution: An informatics approach to high-throughput discovery of catalytic reactions

(2017) Konstantin Troshin et al.   SCIENCE

High-Throughput Automation in Chemical Process Development

(2017) Joshua A. Selekman et al.   Annual Review of Chemical and Biomolecular Engineering

Optimizing Chemical Reactions with Deep Reinforcement Learning

(2017) Zhenpeng Zhou et al.   ACS Central Science

A hybrid organic-inorganic perovskite dataset

(2017) Chiho Kim et al.   Scientific Data

Rapid Bayesian optimisation for synthesis of short polymer fiber materials

(2017) Cheng Li et al.   Scientific Reports

Valence and Conduction Band Densities of States of Metal Halide Perovskites: A Combined Experimental–Theoretical Study

(2016) James Endres et al.   Journal of Physical Chemistry Letters

Systematic analysis of the unique band gap modulation of mixed halide perovskites

(2016) Jongseob Kim et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Taking the Human Out of the Loop: A Review of Bayesian Optimization

(2016) Bobak Shahriari et al.   PROCEEDINGS OF THE IEEE

Autonomy in materials research: a case study in carbon nanotube growth

(2016) Pavel Nikolaev et al.   npj Computational Materials

Suzuki–Miyaura cross-coupling optimization enabled by automated feedback

(2016) Brandon J. Reizman et al.   Reaction Chemistry & Engineering

Fast machine-learning online optimization of ultra-cold-atom experiments

(2016) P. B. Wigley et al.   Scientific Reports

Simultaneous solvent screening and reaction optimization in microliter slugs

(2015) Brandon J. Reizman et al.   CHEMICAL COMMUNICATIONS

A quantitative structure-property relationship study of the photovoltaic performance of phenothiazine dyes

(2015) Vishwesh Venkatraman et al.   DYES AND PIGMENTS

Analysis of Past and Present Synthetic Methodologies on Medicinal Chemistry: Where Have All the New Reactions Gone?

(2015) Dean G. Brown et al.   JOURNAL OF MEDICINAL CHEMISTRY

Importance of Orbital Interactions in Determining Electronic Band Structures of Organo-Lead Iodide

(2015) Jongseob Kim et al.   Journal of Physical Chemistry C

Accelerating Electrolyte Discovery for Energy Storage with High-Throughput Screening

(2015) Lei Cheng et al.   Journal of Physical Chemistry Letters

Compositional engineering of perovskite materials for high-performance solar cells

(2015) Nam Joong Jeon et al.   NATURE

A Novel Internet-Based Reaction Monitoring, Control and Autonomous Self-Optimization Platform for Chemical Synthesis

(2015) Daniel E. Fitzpatrick et al.   ORGANIC PROCESS RESEARCH & DEVELOPMENT

High-efficiency solution-processed perovskite solar cells with millimeter-scale grains

(2015) W. Nie et al.   SCIENCE

High-performance photovoltaic perovskite layers fabricated through intramolecular exchange

(2015) W. S. Yang et al.   SCIENCE

Cation Role in Structural and Electronic Properties of 3D Organic–Inorganic Halide Perovskites: A DFT Analysis

(2014) Giacomo Giorgi et al.   Journal of Physical Chemistry C

Contemporary screening approaches to reaction discovery and development

(2014) Karl D. Collins et al.   Nature Chemistry

Relativistic GW calculations on CH3NH3PbI3 and CH3NH3SnI3 Perovskites for Solar Cell Applications

(2014) Paolo Umari et al.   Scientific Reports

On-the-fly machine-learning for high-throughput experiments: search for rare-earth-free permanent magnets

(2014) Aaron Gilad Kusne et al.   Scientific Reports

A Bayesian approach to targeted experiment design

(2012) J. Vanlier et al.   BIOINFORMATICS

Information-Theoretic Regret Bounds for Gaussian Process Optimization in the Bandit Setting

(2012) Niranjan Srinivas et al.   IEEE TRANSACTIONS ON INFORMATION THEORY

Optimization of a Carbon Dioxide-Assisted Nanoparticle Deposition Process Using Sequential Experimental Design with Adaptive Design Space

(2012) Michael J. Casciato et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Impact of high-throughput screening in biomedical research

(2011) Ricardo Macarron et al.   NATURE REVIEWS DRUG DISCOVERY

Why is chemical synthesis and property optimization easier than expected?

(2011) Katharine W. Moore et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Discovery of an  -Amino C-H Arylation Reaction Using the Strategy of Accelerated Serendipity

(2011) A. McNally et al.   SCIENCE

Organic tandem solar cells: A review

(2009) Tayebeh Ameri et al.   Energy & Environmental Science