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

The 10 hottest data science and machine learning tools include MLflow 3.0, PyTorch, Snowflake Data Science Agent and ...

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 ...