Apr 18, 2024 · The discovery of TMCs with optimal properties for specific applications is challenging owing to the vast size of their chemical space, which ...

Discovering metal complexes in vast chemical spaces.

Mar 31, 2024 · One of these "galaxy subspaces" is that of the transition metal complexes (TMCs), which are compounds made of organic molecules rich in carbon ...

Mar 13, 2023 · “Characterizing these complexes and discovering new materials currently happens slowly, often driven by a researcher's intuition,” says Kulik.

Kneiding, H. et al. Deep learning metal complex properties with natural quantum graphs. Digit. Discov. 2, 618–633 (2023). This paper reports the tmQMg dataset, ...

Jun 21, 2023 · Transition metal complexes (TMCs) play a key role in several areas of high interest, including medicinal chemistry, renewable energies, ...

Discovering metal complexes in vast chemical spaces. Approaches are needed to accelerate the discovery of transition metal complexes (TMCs), which is ...

Sep 25, 2023 · Abstract. Transition metal complexes (TMCs) play a key role in several areas of high interest, including medicinal chemistry, renewable energies ...

Apr 7, 2024 · Using the tmQMg-L library, the team successfully generated a very large chemical space containing 1.37 million palladium TMCs. This space set ...

Accelerated discovery of transition-metal complexes requires not just fast ML models but also an approach to detect when model prediction accuracy will erode ...