2 papers
physics.chem-ph2026
Inverse Design of Inorganic Compounds with Generative AI
Hannes Kneiding, LucÃa Morán-González, Lucía Morán-González +3
Machine learning is revolutionizing chemistry. Beyond the value of predictive models accelerating virtual screening, generative AI aims at enabling inverse design, reversing the co…
physics.chem-ph2026
tmQM-RDF Dataset: a Knowledge Graph Representing Transition Metal Complexes
Luca Cibinel, Trond Linjordet, Johan Pensar +3
Transition Metal Complexes (TMCs) have wide-ranging practical utility in chemistry, with possible applications that range from catalysis to medicinal chemistry. The study of TMCs a…