Stefan P. Schmid
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View article: Educating Future Chemists in the Age of AI: A Digital Chemistry Course
Educating Future Chemists in the Age of AI: A Digital Chemistry Course Open
Artificial intelligence (AI) and machine learning (ML) are developing fast and are increasingly adopted in both chemical industry and academic research. With the projected role such tools will play in the future, for every chemist, these d…
View article: LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature
LeMat-Synth: a multi-modal toolbox to curate broad synthesis procedure databases from scientific literature Open
The development of synthesis procedures remains a fundamental challenge in materials discovery, with procedural knowledge scattered across decades of scientific literature in unstructured formats that are challenging for systematic analysi…
View article: Bayesian Optimization Hackathon for Chemistry and Materials
Bayesian Optimization Hackathon for Chemistry and Materials Open
The Acceleration Consortium and Merck KGaA hosted a 2-day virtual hackathon on March 27- 28, 2024, bringing together scientists to explore, collaborate, and innovate in the field of Bayesian optimization for the physical sciences. Particip…
View article: One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions
One Set to Rule Them All: How to Obtain General Chemical Conditions via Bayesian Optimization over Curried Functions Open
General parameters are highly desirable in the natural sciences - e.g., chemical reaction conditions that enable high yields across a range of related transformations. This has a significant practical impact since those general parameters …
View article: Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis
Catalysing (organo-)catalysis: Trends in the application of machine learning to enantioselective organocatalysis Open
Organocatalysis has established itself as a third pillar of homogeneous catalysis, besides transition metal catalysis and biocatalysis, as its use for enantioselective reactions has gathered significant interest over the last decades. Conc…
View article: Self-Driving Laboratories for Chemistry and Materials Science
Self-Driving Laboratories for Chemistry and Materials Science Open
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method. Through the automation of experimental workflows, along with autonomous experimental planning, SDLs hold the potential to greatly accelerate rese…
View article: Self-Driving Laboratories for Chemistry and Materials Science
Self-Driving Laboratories for Chemistry and Materials Science Open
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method. Through the automation of experimental workflows, along with the autonomization of experiment planning, SDLs hold the potential to greatly accele…
View article: Catalysing (organo-) catalysis: Trends in the application of machine learning to enantioselective organocatalysis
Catalysing (organo-) catalysis: Trends in the application of machine learning to enantioselective organocatalysis Open
Organocatalysis has established itself as a third pillar of homogeneous catalysis, besides transition metal catalysis and biocatalysis, as its use for enantioselective reactions has gathered significant interest over the last decades. Conc…
View article: Self-Driving Laboratories for Chemistry and Materials Science
Self-Driving Laboratories for Chemistry and Materials Science Open
Self-driving laboratories (SDLs) promise an accelerated application of the scientific method. Through the automation of high-throughput experimentation, and autonomization of experiment planning and execution, SDLs hold the potential to gr…
View article: CCDC 2117644: Experimental Crystal Structure Determination
CCDC 2117644: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Elucidation of radical- and oxygenate-driven paths in zeolite-catalysed conversion of methanol and methyl chloride to hydrocarbons
Elucidation of radical- and oxygenate-driven paths in zeolite-catalysed conversion of methanol and methyl chloride to hydrocarbons Open