Daily Papers

The subpolar gyre is at risk of crossing a tipping point under future climate change associated with the collapse of deep convection. As such tipping can have significant climate impacts, it is important to understand the mechanisms at play and how they are represented in modern climate models. In this study we use causal inference to investigate the representation of several proposed mechanisms of subpolar gyre variability in CMIP6 models. As expected, an increase in sea surface salinity or a decrease in sea surface temperature leads to an increase in mixed layer depth in nearly all CMIP6 models due to an intensification of deep convection. However, the effect of convection to modify sea surface temperature due to re-stratification is less clear. In most models the deepening of the mixed layer caused by an increase of sea surface salinity, does result in a cooling of the water at intermediate depths. The feedback from the subsurface temperature through density to the strength of the subpolar gyre circulation is more ambiguous, with fewer models indicating a significant link. Those that do show a significant link, do not agree on its sign. The CMIP6 models that have the expected sign for the links from density to the subpolar gyre strength and on to sea surface salinity, are also the models in which abrupt shifts in the subpolar gyre region have been found in climate change scenario runs. One model (CESM2) contains all proposed mechanisms, with both a negative and delayed positive feedback loop being significant.

Machine learning models for medical image analysis often suffer from poor performance on important subsets of a population that are not identified during training or testing. For example, overall performance of a cancer detection model may be high, but the model still consistently misses a rare but aggressive cancer subtype. We refer to this problem as hidden stratification, and observe that it results from incompletely describing the meaningful variation in a dataset. While hidden stratification can substantially reduce the clinical efficacy of machine learning models, its effects remain difficult to measure. In this work, we assess the utility of several possible techniques for measuring and describing hidden stratification effects, and characterize these effects on multiple medical imaging datasets. We find evidence that hidden stratification can occur in unidentified imaging subsets with low prevalence, low label quality, subtle distinguishing features, or spurious correlates, and that it can result in relative performance differences of over 20% on clinically important subsets. Finally, we explore the clinical implications of our findings, and suggest that evaluation of hidden stratification should be a critical component of any machine learning deployment in medical imaging.

Content-based image retrieval (CBIR) in neuroimaging enables the identification of structurally similar brain scans, supporting diagnosis, prognosis, and treatment planning; however, existing methods are often limited to small datasets, single brain regions, or coarse class labels, thereby restricting their clinical utility and generalizability. Here, we present NeuroCBIR, a framework for fast and flexible retrieval of both whole-brain and region-specific 3D T1w MRI scans. A total of 103 cortical and subcortical regions are extracted to enable both whole-brain and region-level queries. NeuroCBIR leverages latent representations learned by a variational autoencoder (VAE) combined with contrastive learning, producing scan-specific embeddings that capture anatomical patterns. These embeddings were evaluated for subject re-identification, zero-shot age prediction, and zero-shot multi-class pathology stratification. Re-identification performance was high across both whole-brain and brain-region levels (mean average precision across the top-5 retrieved images (mAP@5) >= 98.4%), with robust generalization across datasets and acquisition conditions. While NeuroCBIR is not trained for age prediction or pathology stratification, zero-shot evaluations for these two tasks demonstrate that the embeddings encode meaningful information for downstream tasks. Embedding extraction on a 4-core CPU required approximately 18.7 s per scan, whereas similarity search was effectively instantaneous (less than 0.01 s). NeuroCBIR is publicly available for brain MRI with more than 26,000 precomputed T1w MRI embeddings. It supports reproducible research, region-specific flexibility, and clinically meaningful personalized diagnostic support. The software is available at https://github.com/minnelab/NeuroCBIR.

Machine learning potentials (MLPs) have become essential for large-scale atomistic simulations, enabling ab initio-level accuracy with computational efficiency. However, current MLPs struggle with uncertainty quantification, limiting their reliability for active learning, calibration, and out-of-distribution (OOD) detection. We address these challenges by developing Bayesian E(3) equivariant MLPs with iterative restratification of many-body message passing. Our approach introduces the joint energy-force negative log-likelihood (NLL_JEF) loss function, which explicitly models uncertainty in both energies and interatomic forces, yielding superior accuracy compared to conventional NLL losses. We systematically benchmark multiple Bayesian approaches, including deep ensembles with mean-variance estimation, stochastic weight averaging Gaussian, improved variational online Newton, and laplace approximation by evaluating their performance on uncertainty prediction, OOD detection, calibration, and active learning tasks. We further demonstrate that NLL_JEF facilitates efficient active learning by quantifying energy and force uncertainties. Using Bayesian active learning by disagreement (BALD), our framework outperforms random sampling and energy-uncertainty-based sampling. Our results demonstrate that Bayesian MLPs achieve competitive accuracy with state-of-the-art models while enabling uncertainty-guided active learning, OOD detection, and energy/forces calibration. This work establishes Bayesian equivariant neural networks as a powerful framework for developing uncertainty-aware MLPs for atomistic simulations at scale.