Scientists have developed a new technique that doubles the amount of hydrogen produced when splitting water molecules with ...

A research team has managed to “bottle” a highly reactive carbene in water, overturning a major assumption in chemistry.

There is more than one way to describe a water molecule, especially when communicating with a machine learning (ML) model, says chemist Robert DiStasio. You can feed the algorithm the molecule's ...

Jointly training seemingly unrelated tasks, such as Molcap and the Quantum Mechanics Property Prediction Task, can also lead to performance improvements for both. uv pip install deepspeed==0.17.4 uv ...

Abstract: In the process of targeted drug molecule design, models that incorporate three-dimensional structures show better performance than target-free models. This is because the interactions ...