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 …

Drug design on quantum computers

R Santagati, A Aspuru-Guzik, R Babbush, M Degroote… - Nature Physics, 2024 - nature.com
The promised industrial applications of quantum computers often rest on their anticipated
ability to perform accurate, efficient quantum chemical calculations. Computational drug …

Automated self-optimization, intensification, and scale-up of photocatalysis in flow

A Slattery, Z Wen, P Tenblad, J Sanjosé-Orduna… - Science, 2024 - science.org
The optimization, intensification, and scale-up of photochemical processes constitute a
particular challenge in a manufacturing environment geared primarily toward thermal …

Identifying general reaction conditions by bandit optimization

JY Wang, JM Stevens, SK Kariofillis, MJ Tom… - Nature, 2024 - nature.com
Reaction conditions that are generally applicable to a wide variety of substrates are highly
desired, especially in the pharmaceutical and chemical industries,,,,–. Although many …

Artificial intelligence for retrosynthetic planning needs both data and expert knowledge

F Strieth-Kalthoff, S Szymkuc, K Molga… - Journal of the …, 2024 - ACS Publications
Rapid advancements in artificial intelligence (AI) have enabled breakthroughs across many
scientific disciplines. In organic chemistry, the challenge of planning complex multistep …

In pursuit of the exceptional: research directions for machine learning in chemical and materials science

J Schrier, AJ Norquist, T Buonassisi… - Journal of the American …, 2023 - ACS Publications
Exceptional molecules and materials with one or more extraordinary properties are both
technologically valuable and fundamentally interesting, because they often involve new …

Accelerated chemical science with AI

S Back, A Aspuru-Guzik, M Ceriotti, G Gryn'ova… - Digital …, 2024 - pubs.rsc.org
In light of the pressing need for practical materials and molecular solutions to renewable
energy and health problems, to name just two examples, one wonders how to accelerate …

Circularity in polymers: addressing performance and sustainability challenges using dynamic covalent chemistries

T Yan, AH Balzer, KM Herbert, TH Epps… - Chemical Science, 2023 - pubs.rsc.org
The circularity of current and future polymeric materials is a major focus of fundamental and
applied research, as undesirable end-of-life outcomes and waste accumulation are global …

A dynamic knowledge graph approach to distributed self-driving laboratories

J Bai, S Mosbach, CJ Taylor, D Karan, KF Lee… - Nature …, 2024 - nature.com
The ability to integrate resources and share knowledge across organisations empowers
scientists to expedite the scientific discovery process. This is especially crucial in addressing …

On the horizon of greener pathways to travel into a greener future portal: Green MXenes, environment-friendly synthesis, and their innovative applications

AM Amani, L Tayebi, E Vafa, M Abbasi, A Vaez… - Journal of Cleaner …, 2024 - Elsevier
It has been determined that the exceptional characteristics of MXenes are of great interest in
a variety of newly developed applications. MXenes, on the other hand, have a number of …