Chemical science
Apr 10, 2025
Capturing the time evolution and predicting kinetic sequences of states of physicochemical systems present significant challenges due to the precision and computational effort required. In this study, we demonstrate that 'Generative Pre-trained Trans...
Chemical science
Dec 21, 2023
The analysis of mixtures of chiral compounds is a common task in academic and industrial laboratories typically achieved by laborious and time-consuming physical separation of the individual stereoisomers to allow interference-free quantification, fo...
Chemical science
Dec 13, 2023
The last few years have seen the development of numerous deep learning-based protein-ligand docking methods. They offer huge promise in terms of speed and accuracy. However, despite claims of state-of-the-art performance in terms of crystallographic ...
Chemical science
Dec 8, 2023
Designing solvent systems is key to achieving the facile synthesis and separation of desired products from chemical processes, so many machine learning models have been developed to predict solubilities. However, breakthroughs are needed to address d...
Chemical science
Nov 27, 2023
This work presents a generalizable computer vision (CV) and machine learning model that is used for automated real-time monitoring and control of a diverse array of workup processes. Our system simultaneously monitors multiple physical outputs (, liq...
Chemical science
Nov 24, 2023
Data-driven chemistry has garnered much interest concurrent with improvements in hardware and the development of new machine learning models. However, obtaining sufficiently large, accurate datasets of a desired chemical outcome for data-driven chemi...
Chemical science
Dec 13, 2021
Natural products (NPs) are primarily recognized as privileged structures to interact with protein drug targets. Their unique characteristics and structural diversity continue to marvel scientists for developing NP-inspired medicines, even though the ...
Chemical science
Nov 23, 2021
A highly general and straightforward approach to access chiral bis(indolyl)methanes (BIMs) bearing quaternary stereocenters has been realized enantioconvergent dehydrative nucleophilic substitution. A broad range of 3,3'-, 3,2'- and 3,1'-BIMs were o...
Chemical science
Dec 26, 2020
Predicting the stereochemical outcome of chemical reactions is challenging in mechanistically ambiguous transformations. The stereoselectivity of glycosylation reactions is influenced by at least eleven factors across four chemical participants and t...
Chemical science
Dec 22, 2020
Accurate and rapid evaluation of whether substrates can undergo the desired the transformation is crucial and challenging for both human knowledge and computer predictions. Despite the potential of machine learning in predicting chemical reactivity s...