Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances
Published in arXiv, 2024
We show that conformal prediction methods, with our novel latent space distance improvements, are the most well-calibrated and efficient approach for uncertainty quantification of relaxed energy calculations
Recommended citation: Joseph Musielewicz, Janice Lan, and Matt Uyttendaele "Improved Uncertainty Estimation of Graph Neural Network Potentials Using Engineered Latent Space Distances"; preprint arXiv:2407.10844 (2024). https://arxiv.org/abs/2407.10844