Seismic inversion is essential for geophysical exploration and geological assessment, but it is inherently subject to significant uncertainty. This uncertainty stems primarily from the limited information provided by observed seismic data, which is largely a result of constraints in data collection geometry. As a result, multiple plausible velocity models can often explain the same set of seismic observations. In deep learning-based seismic inversion, uncertainty arises from various sources, including data noise, neural network design and training, and inherent data limitations. This study introduces a novel approach to uncertainty quantification in seismic inversion by integrating ensemble methods with importance sampling. By leveraging ensemble approach in combination with importance sampling, we enhance the accuracy of uncertainty analysis while maintaining computational efficiency. The method involves initializing each model in the ensemble with different weights, introducing diversity in predictions and thereby improving the robustness and reliability of the inversion outcomes. Additionally, the use of importance sampling weights the contribution of each ensemble sample, allowing us to use a limited number of ensemble samples to obtain more accurate estimates of the posterior distribution. Our approach enables more precise quantification of uncertainty in velocity models derived from seismic data. By utilizing a limited number of ensemble samples, this method achieves an accurate and reliable assessment of uncertainty, ultimately providing greater confidence in seismic inversion results.

In this work, we present a novel application of an uncertainty-quantification framework called Deep Evidential Learning in the domain of radiotherapy dose prediction. Using medical images of the Open Knowledge-Based Planning Challenge dataset, we found that this model can be effectively harnessed to yield uncertainty estimates that inherited correlations with prediction errors upon completion of network training. This was achieved only after reformulating the original loss function for a stable implementation. We found that (i)epistemic uncertainty was highly correlated with prediction errors, with various association indices comparable or stronger than those for Monte-Carlo Dropout and Deep Ensemble methods, (ii)the median error varied with uncertainty threshold much more linearly for epistemic uncertainty in Deep Evidential Learning relative to these other two conventional frameworks, indicative of a more uniformly calibrated sensitivity to model errors, (iii)relative to epistemic uncertainty, aleatoric uncertainty demonstrated a more significant shift in its distribution in response to Gaussian noise added to CT intensity, compatible with its interpretation as reflecting data noise. Collectively, our results suggest that Deep Evidential Learning is a promising approach that can endow deep-learning models in radiotherapy dose prediction with statistical robustness. Towards enhancing its clinical relevance, we demonstrate how we can use such a model to construct the predicted Dose-Volume-Histograms' confidence intervals.

Neural network (NN) potentials promise highly accurate molecular dynamics (MD) simulations within the computational complexity of classical MD force fields. However, when applied outside their training domain, NN potential predictions can be inaccurate, increasing the need for Uncertainty Quantification (UQ). Bayesian modeling provides the mathematical framework for UQ, but classical Bayesian methods based on Markov chain Monte Carlo (MCMC) are computationally intractable for NN potentials. By training graph NN potentials for coarse-grained systems of liquid water and alanine dipeptide, we demonstrate here that scalable Bayesian UQ via stochastic gradient MCMC (SG-MCMC) yields reliable uncertainty estimates for MD observables. We show that cold posteriors can reduce the required training data size and that for reliable UQ, multiple Markov chains are needed. Additionally, we find that SG-MCMC and the Deep Ensemble method achieve comparable results, despite shorter training and less hyperparameter tuning of the latter. We show that both methods can capture aleatoric and epistemic uncertainty reliably, but not systematic uncertainty, which needs to be minimized by adequate modeling to obtain accurate credible intervals for MD observables. Our results represent a step towards accurate UQ that is of vital importance for trustworthy NN potential-based MD simulations required for decision-making in practice.