The field of computational materials science has been profoundly transformed by integrating deep learning and other machine learning methodologies. These sophisticated data-driven approaches have ...

The proof-of-concept could pave the way for a new class of AI debuggers, making language models more reliable for business-critical applications.

Traditional experimental methods for evaluating gas adsorption performance of metal–organic frameworks (MOFs) are costly and time-consuming, while ...

When experiments are impractical, density functional theory (DFT) calculations can give researchers accurate approximations of chemical properties. The mathematical equations that underpin the ...

An era is opening where artificial intelligence (AI) can imagine the structures of new materials and even identify ...