Self-driving laboratories for chemistry and materials science

G Tom, SP Schmid, SG Baird, Y Cao, K Darvish… - Chemical …, 2024 - ACS Publications
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method.
Through the automation of experimental workflows, along with autonomous experimental …

Toward autonomous laboratories: Convergence of artificial intelligence and experimental automation

Y Xie, K Sattari, C Zhang, J Lin - Progress in Materials Science, 2023 - Elsevier
The ever-increasing demand for novel materials with superior properties inspires retrofitting
traditional research paradigms in the era of artificial intelligence and automation. An …

Accelerated chemical reaction optimization using multi-task learning

CJ Taylor, KC Felton, D Wigh, MI Jeraal… - ACS Central …, 2023 - ACS Publications
Functionalization of C–H bonds is a key challenge in medicinal chemistry, particularly for
fragment-based drug discovery (FBDD) where such transformations require execution in the …

Autonomous discovery in the chemical sciences part I: Progress

CW Coley, NS Eyke, KF Jensen - … Chemie International Edition, 2020 - Wiley Online Library
This two‐part Review examines how automation has contributed to different aspects of
discovery in the chemical sciences. In this first part, we describe a classification for …

Bayesian optimization of computer-proposed multistep synthetic routes on an automated robotic flow platform

AMK Nambiar, CP Breen, T Hart, T Kulesza… - ACS Central …, 2022 - ACS Publications
Computer-aided synthesis planning (CASP) tools can propose retrosynthetic pathways and
forward reaction conditions for the synthesis of organic compounds, but the limited …

Data-science driven autonomous process optimization

M Christensen, LPE Yunker, F Adedeji… - Communications …, 2021 - nature.com
Autonomous process optimization involves the human intervention-free exploration of a
range process parameters to improve responses such as product yield and selectivity …

Quid pro flow

A Laybourn, K Robertson, AG Slater - Journal of the American …, 2023 - ACS Publications
How do you get into flow? We trained in flow chemistry during postdoctoral research and are
now applying it in new areas: materials chemistry, crystallization, and supramolecular …

The case for data science in experimental chemistry: examples and recommendations

J Yano, KJ Gaffney, J Gregoire, L Hung… - Nature Reviews …, 2022 - nature.com
The physical sciences community is increasingly taking advantage of the possibilities
offered by modern data science to solve problems in experimental chemistry and potentially …

Bayesian Self‐Optimization for Telescoped Continuous Flow Synthesis

AD Clayton, EO Pyzer‐Knapp, M Purdie… - Angewandte …, 2023 - Wiley Online Library
The optimization of multistep chemical syntheses is critical for the rapid development of new
pharmaceuticals. However, concatenating individually optimized reactions can lead to …

Ready, set, flow! Automated continuous synthesis and optimization

CP Breen, AMK Nambiar, TF Jamison, KF Jensen - Trends in Chemistry, 2021 - cell.com
Synthetic chemistry provides access to advanced materials that facilitate innovation in key
industries such as medicine, energy, and agriculture. Automation is poised to challenge the …