Automated executions of chemical synthesis and discovery has risen as a critical enabling technology. New tools combining advanced robotics with experiment planning by machine learning, known as self-driving labs, are now attainable. However, the optimal deployment of these technologies remains under development, requiring a recursive design-make-build cycle dedicated to tuning…
Numerous disciplines, such as image recognition and machine translation, have been revolutionized by using machine learning (ML) to leverage big data. In organic synthesis, providing accurate chemical reactivity prediction with ML models could assist chemists with reaction prediction, optimization, and mechanistic interrogation. This talk will cover the Doyle group’s efforts…
Chromatographic Data are the main source of information for any work involving the synthesis or analysis of small molecules – We have developed a software package for the analysis of chromatographic data termed MOCCA. It allows the export of data from the acquisition instruments to a vendor-independent and non-proprietary data…
The synthesis of molecular materials and supramolecular systems is challenging – in part because their formation and self-assembly is strongly influenced by reaction environment. We use three approaches to control supramolecular synthesis and/or self-assembly: 1) tuning the building blocks;1 2) varying the interaction strength between building blocks,2and 3) controlling the reaction…
The vast space of all theoretical open shell transition metal catalysts challenges conventional experimentation or computation (i.e., with density functional theory, DFT). I will describe how we have built tailored representations for accelerating the prediction of open shell transition metal complex properties and subsequently extended this effort to prediction of…
Since the 1930s, fixed bed reactors (FBR) have been operated for continuous hydrogenation reactions in the petrochemical/fine chemical industries, with publications each year detailing engineering principles, scientific breakthroughs, equipment design and setup, from these industries. Only in the last two decades, FBR have started to be utilized in the pharmaceutical…
When: 2 – 3 November, 11:45 – 17:25 GMTWhere: Online The UK Catalysis Hub and Centre for Rapid Online Analysis of Reactions (ROAR) hosted a virtual meeting to discuss the impact of automation and digital chemistry on catalysis. The discovery, design and optimisation of catalysed reactions are undergoing profound and…
