Transferring Chemical and Energetic Knowledge Between Molecular Systems with Machine Learning

no code implementations • 6 May 2022 • Sajjad Heydari, Stefano Raniolo, Lorenzo Livi, Vittorio Limongelli

Predicting structural and energetic properties of a molecular system is one of the fundamental tasks in molecular simulations, and it has use cases in chemistry, biology, and medicine.

BIG-bench Machine Learning Property Prediction +1

Message Passing Neural Networks for Hypergraphs

no code implementations • 31 Mar 2022 • Sajjad Heydari, Lorenzo Livi

Hypergraph representations are both more efficient and better suited to describe data characterized by relations between two or more objects.

Hypergraph representations Node Classification