Structural motifs are short, recurring arrangements of tertiary structural elements that form recognizable patterns in proteins and are often associated with stability, binding interactions or active ...

Here we introduce a graph neural network architecture built on geometric vector perceptrons to predict the committor function directly from atomic coordinates, bypassing the need for hand-crafted ...

A regression problem is one where the goal is to predict a single numeric value. For example, you might want to predict the price of a house based on its square footage, age, number of bedrooms and ...

Uncertainties are widespread in the optimization of process systems, such as uncertainties in process technologies, prices, and customer demands. In this paper, we review the basic concepts and recent ...