Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentials

For Computer Scientists

Amir Masoud Nourollah

Irtaza Khalid

Stefano Leoni

Steven Schockaert

Overview

1. Motivation
2. GMD: The Benchmark
3. Results
4. Takeaways

Motivation

GMD: The Benchmark

Results

Takeaways