"Chemistry of Concepts" and "Historical Sense". On Philosophical Concept Formation. The question concerning concepts and their relations to objects and words has had a long and controversial history. Recently, it is challenged by an anew turn towards...
MOTIVATION: In biomedical research, chemical is an important class of entities, and chemical named entity recognition (NER) is an important task in the field of biomedical information extraction. However, most popular chemical NER methods are based o...
Journal of chemical information and modeling
30358403
A significant number of published databases and research papers exist in foreign languages and remain untranslated to date. Important sources of primary scientific information in German are Beilstein Handbuch der Organischen Chemie, Gmelin Handbuch d...
Despite the increasing volume of available data, the proportion of experimentally measured data remains small compared to the virtual chemical space of possible chemical structures. Therefore, there is a strong interest in simultaneously predicting d...
Interdisciplinary sciences, computational life sciences
31486019
BACKGROUND: Computational prediction of inhibition efficiency (IE) for inhibitor molecules is a crucial supplementary way to design novel molecules that can efficiently inhibit corrosion onto metallic surfaces.
We review progress in neural network (NN)-based methods for the construction of interatomic potentials from discrete samples (such as ab initio energies) for applications in classical and quantum dynamics including reaction dynamics and computational...
The 2024 Nobel Prize in chemistry has been awarded to Demis Hassabis and John M. Jumper (Google DeepMind) for the development of artificial intelligence-guided protein structure prediction and to David Baker (University of Washington, Seattle, USA) f...