Steric indices are parameters used in chemistry to describe the spatial arrangement of
atoms or groups of atoms in molecules. They are important in determining the reactivity …

Batteries are vital energy storage carriers in industry and in our daily life. There is continued
interest in the developments of batteries with excellent service performance and safety …

General conditions for organic reactions are important but rare, and efforts to identify them
usually consider only narrow regions of chemical space. Discovering more general reaction …

Stereoselective ring-opening polymerization catalysts are used to produce degradable
stereoregular poly (lactic acids) with thermal and mechanical properties that are superior to …

Artificial intelligence (AI) has been widely applied in drug discovery with a major task as
molecular property prediction. Despite booming techniques in molecular representation …

Machine learning (ML) approaches enable large-scale atomistic simulations with near-
quantum-mechanical accuracy. With the growing availability of these methods, there arises …

Efficient electrocatalysts are crucial for hydrogen generation from electrolyzing water.
Nevertheless, the conventional" trial and error" method for producing advanced …

Burgeoning developments in machine learning (ML) and its rapidly growing adaptations in
chemistry are noteworthy. Motivated by the successful deployments of ML in the realm of …

The lack of publicly available, large, and unbiased datasets is a key bottleneck for the
application of machine learning (ML) methods in synthetic chemistry. Data from electronic …

The vastness of the materials design space makes it impractical to explore using traditional
brute-force methods, particularly in reticular chemistry. However, machine learning has …