Existing regression models tend to fall short in both accuracy and uncertainty estimation when the label distribution is imbalanced. In this paper, we propose a probabilistic deep learning model, dubbed variational imbalanced regression (VIR), which not only performs well in imbalanced regression but naturally produces reasonable uncertainty estimation as a byproduct. Different from typical variational autoencoders assuming I.I.D. representations (a data point's representation is not directly affected by other data points), our VIR borrows data with similar regression labels to compute the latent representation's vari-ational distribution; furthermore, different from deterministic regression models producing point estimates, VIR predicts the entire normal-inverse-gamma distributions and modulates the associated conjugate distributions to impose probabilistic reweighting on the imbalanced data, thereby providing better uncertainty estimation.

In molecular property prediction, the most valuable compounds (e.g., high potency) often occupy sparse regions of the target space. Standard Graph Neural Networks (GNNs) commonly optimize for the average error, underperforming on these uncommon but critical cases, with existing oversampling methods often distorting molecular topology. In this paper, we introduce SPECTRA, a Spectral Target-Aware graph augmentation framework that generates realistic molecular graphs in the spectral domain. SPECTRA (i) reconstructs multi-attribute molecular graphs from SMILES; (ii) aligns molecule pairs via (Fused) Gromov-Wasserstein couplings to obtain node correspondences; (iii) interpolates Laplacian eigenvalues, eigenvectors and node features in a stable share-basis; and (iv) reconstructs edges to synthesize physically plausible intermediates with interpolated targets. A rarity-aware budgeting scheme, derived from a kernel density estimation of labels, concentrates augmentation where data are scarce. Coupled with a spectral GNN using edge-aware Chebyshev convolutions, SPECTRA densifies underrepresented regions without degrading global accuracy. On benchmarks, SPECTRA consistently improves error in relevant target ranges while maintaining competitive overall MAE, and yields interpretable synthetic molecules whose structure reflects the underlying spectral geometry. Our results demonstrate that spectral, geometry-aware augmentation is an effective and efficient strategy for imbalanced molecular property regression.

Existing regression models tend to fall short in both accuracy and uncertainty estimation when the label distribution is imbalanced. In this paper, we propose a probabilistic deep learning model, dubbed variational imbalanced regression (VIR), which not only performs well in imbalanced regression but naturally produces reasonable uncertainty estimation as a byproduct. Different from typical variational autoencoders assuming I.I.D. representations (a data point's representation is not directly affected by other data points), our VIR borrows data with similar regression labels to compute the latent representation's vari-ational distribution; furthermore, different from deterministic regression models producing point estimates, VIR predicts the entire normal-inverse-gamma distributions and modulates the associated conjugate distributions to impose probabilistic reweighting on the imbalanced data, thereby providing better uncertainty estimation.

In many real-world regression tasks, the data distribution is heavily skewed, and models learn predominantly from abundant majority samples while failing to predict minority labels accurately. While imbalanced classification has been extensively studied, imbalanced regression remains relatively unexplored. Deep imbalanced regression (DIR) represents cases where the input data are high-dimensional and unstructured. Although several data-level approaches for tabular imbalanced regression exist, deep imbalanced regression currently lacks dedicated data-level solutions suitable for high-dimensional data and relies primarily on algorithmic modifications. To fill this gap, we propose LatentDiff, a novel framework that uses conditional diffusion models with priority-based generation to synthesize high-quality features in the latent representation space. LatentDiff is computationally efficient and applicable across diverse data modalities, including images, text, and other high-dimensional inputs. Experiments on three DIR benchmarks demonstrate substantial improvements in minority regions while maintaining overall accuracy.

Imbalanced distribution learning is a common and significant challenge in predictive modeling, often reducing the performance of standard algorithms. Although various approaches address this issue, most are tailored to classification problems, with a limited focus on regression. This paper introduces a novel method to improve learning on tabular data within the Imbalanced Regression (IR) framework, which is a critical problem. We propose using Variational Autoencoders (VAEs) to model and define a latent representation of data distributions. However, VAEs can be inefficient with imbalanced data like other standard approaches. To address this, we develop an innovative data generation method that combines a disentangled VAE with a Smoothed Bootstrap applied in the latent space. We evaluate the efficiency of this method through numerical comparisons with competitors on benchmark datasets for IR.

Imbalanced regression refers to prediction tasks where the target variable is skewed. This skewness hinders machine learning models, especially neural networks, which concentrate on dense regions and therefore perform poorly on underrepresented (minority) samples. Despite the importance of this problem, only a few methods have been proposed for imbalanced regression. Many of the available solutions for imbalanced regression adapt techniques from the class imbalance domain, such as linear interpolation and the addition of Gaussian noise, to create synthetic data in sparse regions. However, in many cases, the underlying distribution of the data is complex and non-linear. Consequently, these approaches generate synthetic samples that do not accurately represent the true feature-target relationship. To overcome these limitations, we propose SMOGAN, a two-step oversampling framework for imbalanced regression. In Stage 1, an existing oversampler generates initial synthetic samples in sparse target regions. In Stage 2, we introduce DistGAN, a distribution-aware GAN that serves as SMOGAN's filtering layer and refines these samples via adversarial loss augmented with a Maximum Mean Discrepancy objective, aligning them with the true joint feature-target distribution. Extensive experiments on 23 imbalanced datasets show that SMOGAN consistently outperforms the default oversampling method without the DistGAN filtering layer.

Imbalanced regression arises when the target distribution is skewed, causing models to focus on dense regions and struggle with underrepresented (minority) samples. Despite its relevance across many applications, few methods have been designed specifically for this challenge. Existing approaches often rely on fixed, ad hoc thresholds to label samples as rare or common, overlooking the continuous complexity of the joint feature-target space and fail to represent the true underlying rare regions. To address these limitations, we propose a fully data-driven GAN-based augmentation framework that uses Mahalanobis-Gaussian Mixture Modeling (GMM) to automatically identify minority samples and employs deterministic nearest-neighbour matching to enrich sparse regions. Rather than preset thresholds, our method lets the data determine which observations are truly rare. Evaluation on 32 benchmark imbalanced regression datasets demonstrates that our approach consistently outperforms state-of-the-art data augmentation methods.

Graph-structured data is ubiquitous in scientific domains, where models often face imbalanced learning settings. In imbalanced regression, domain preferences focus on specific target value ranges that represent the most scientifically valuable cases; however, we observe a significant lack of research regarding this challenge. In this paper, we present Spectral Manifold Harmonization (SMH), a novel approach to address imbalanced regression challenges on graph-structured data by generating synthetic graph samples that preserve topological properties while focusing on the most relevant target distribution regions. Conventional methods fail in this context because they either ignore graph topology in case generation or do not target specific domain ranges, resulting in models biased toward average target values. Experimental results demonstrate the potential of SMH on chemistry and drug discovery benchmark datasets, showing consistent improvements in predictive performance for target domain ranges. Code is available at https://github.com/brendacnogueira/smh-graph-imbalance.git.