The automated construction of datasets has become increasingly relevant in computational
chemistry. While transition-metal catalysis has greatly benefitted from bottom-up or top-down …

We survey more than 240 000 crystallized mononuclear transition metal complexes (TMCs)
to identify trends in preferred geometric structure and metal coordination. While we observe …

Computational catalyst design requires identification of a metal and ligand that together
result in the desired reaction reactivity and/or selectivity. A major impediment to translating …

Chiral ligands are important components in asymmetric homogeneous catalysis, but their
synthesis and screening can be both time-consuming and resource-intensive. Data-driven …

The discovery of transition metal complexes (TMCs) with optimal properties requires large
ligand libraries and efficient multiobjective optimization algorithms. Here we provide the …

To accelerate the exploration of chemical space, it is necessary to identify the compounds
that will provide the most additional information or value. A large-scale analysis of …

The high‐throughput exploration and screening of molecules for organic electronics
involves either a 'top‐down'curation and mining of existing repositories, or a 'bottom …

Singlet fission has shown potential for boosting the efficiency of solar cells, but the scarcity of
suitable molecular materials hinders its implementation. We introduce an uncertainty …

Recently, we published an article in this journal that explored physics-based representations
in combination with kernel models for predicting reaction properties (ie TS barrier heights) …

Traditional computational methods for molecule design are based on first principles
calculation, which places a high demand on computing power. The increasingly powerful …