#interatomic-potentials News & Analysis

2 articles tagged with #interatomic-potentials. AI-curated summaries with sentiment analysis and key takeaways from 50+ sources.

2 articles

AIBearisharXiv – CS AI · May 127/10

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Benchmarking Compositional Generalisation for Machine Learning Interatomic Potentials

Researchers have created a benchmark to test whether machine learning interatomic potentials can generalize to unseen molecules by learning underlying chemical principles. The study reveals that state-of-the-art models, including foundation models trained on millions of molecules, fail significantly on out-of-distribution examples, with errors often 10x higher than on training data.

AINeutralarXiv – CS AI · Apr 64/10

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Equivariant Evidential Deep Learning for Interatomic Potentials

Researchers developed e²IP, a new framework for uncertainty quantification in machine learning interatomic potentials used in molecular dynamics simulations. The method uses equivariant evidential deep learning to model atomic forces and their uncertainty through symmetric covariance tensors that transform properly under rotations.

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