Autonomous discovery in the chemical sciences part I: Progress
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 …
discovery in the chemical sciences. In this first part, we describe a classification for …
Synthetic organic chemistry driven by artificial intelligence
Synthetic organic chemistry underpins several areas of chemistry, including drug discovery,
chemical biology, materials science and engineering. However, the execution of complex …
chemical biology, materials science and engineering. However, the execution of complex …
Using machine learning to predict suitable conditions for organic reactions
Reaction condition recommendation is an essential element for the realization of computer-
assisted synthetic planning. Accurate suggestions of reaction conditions are required for …
assisted synthetic planning. Accurate suggestions of reaction conditions are required for …
Solvent-mediated charge separation drives alternative hydrogenation path of furanics in liquid water
Compared to the vapour phase, liquid-phase heterogeneous catalysis provides additional
degrees of freedom for reaction engineering, but the multifaceted solvent effects complicate …
degrees of freedom for reaction engineering, but the multifaceted solvent effects complicate …
Solvent-enabled control of reactivity for liquid-phase reactions of biomass-derived compounds
The use of organic solvents in biomass conversion reactions can lead to high rates and
improved selectivities. Here, we elucidate the effects of organic solvent mixtures with water …
improved selectivities. Here, we elucidate the effects of organic solvent mixtures with water …
Cellulose and hemicellulose valorisation: an integrated challenge of catalysis and reaction engineering
Platform molecules have recently been in the focus of numerous investigations as
intermediates for transformation of lignocellulosic biomass into fuels and chemicals. Herein …
intermediates for transformation of lignocellulosic biomass into fuels and chemicals. Herein …
Computer-aided molecular design: An introduction and review of tools, applications, and solution techniques
This article provides an introduction to and review of the field of computer-aided molecular
design (CAMD). It is intended to be approachable for the absolute beginner as well as useful …
design (CAMD). It is intended to be approachable for the absolute beginner as well as useful …
Deep learning and knowledge-based methods for computer-aided molecular design—toward a unified approach: State-of-the-art and future directions
The optimal design of compounds through manipulating properties at the molecular level is
often the key to considerable scientific advances and improved process systems …
often the key to considerable scientific advances and improved process systems …
Machine learning and molecular descriptors enable rational solvent selection in asymmetric catalysis
Y Amar, AM Schweidtmann, P Deutsch, L Cao… - Chemical …, 2019 - pubs.rsc.org
Rational solvent selection remains a significant challenge in process development. Here we
describe a hybrid mechanistic-machine learning approach, geared towards automated …
describe a hybrid mechanistic-machine learning approach, geared towards automated …
Process modelling and life cycle assessment coupled with experimental work to shape the future sustainable production of chemicals and fuels
Meeting the sustainable development goals and carbon neutrality targets requires
transitioning to cleaner products, which poses significant challenges to the future chemical …
transitioning to cleaner products, which poses significant challenges to the future chemical …