Our recent research article on DECIMER.ai has been published in Nature Communications. DECIMER is an open-source platform that harnesses recent progress in deep learning, computer…
Our recent paper, MAW: the reproducible Metabolome Annotation Workflow for untargeted tandem mass spectrometry, published in the Journal of Cheminformatics, describes an automated and reproducible…
For each mesoscopic dissipative particle dynamics simulation deliberate choices must be made regarding adequate molecular particle decompositions, isotropic particle–particle repulsions aij, as well as the…
Recent years have seen a steep increase in the development of deep learning and artificial intelligence-based molecular informatics, and it is becoming increasingly important for…
The structure elucidation of organic molecules through 1D and 2D nuclear magnetic resonance (NMR) data analysis is a potentially challenging, combinatorial problem. Our new publication…
Our new article published today in the Journal of Cheminformatics talks about an open software project that supports workflows of molecular fragmentation and substructure analysis…
Our new article published today in the Journal of Cheminformatics talks about a new Java library called Scaffold Generator. Scaffold Generator is an open-source library…
As a further step toward automating the chemical literature mining process, We have relaunched our web application on https://decimer.ai! DECIMER is a deep learning based Optical…
Our new article published today in the Journal of Cheminformatics reports on the development of surge, a chemical structure generator based on the canonical generation…