Density functional theory is a widely used computer-based quantum mechanical method for calculating properties of atoms, ...

In the world of particle physics, where scientists unravel the mysteries of the universe, artificial intelligence (AI) and ...

INDIANAPOLIS — As a Purdue University master’s degree student in electrical and computer engineering in West ... on developing essential algorithms to model a multimodal and human-in-the-loop machine ...

This data generation strategy ensures extensive coverage of material space, enabling the model to predict energies, atomic forces, and stresses. It serves as a machine-learning force field ... and can ...

Abstract: Machine learning (ML ... propose the use of binary decision diagrams (BDDs) as an interpretable ML model. BDDs can be deemed as interpretable as decision trees (DTs) while offering a often ...

Dealing with the regression of tensorial properties raises nontrivial issues in terms of setting up an effective machine-learning model that takes into account ... and basis set (right) representation ...