The empirical emergence of neural collapse--a surprising symmetry in the feature representations of the training data in the penultimate layer of deep neural networks--has spurred a line of theoretical research aimed at its understanding. However, existing work focuses on data-agnostic models or, when data structure is taken into account, it remains limited to multi-layer perceptrons. Our paper fills both these gaps by analyzing modern architectures in a data-aware regime: we prove that global optima of deep regularized transformers and residual networks (ResNets) with LayerNorm trained with cross entropy or mean squared error loss are approximately collapsed, and the approximation gets tighter as the depth grows. More generally, we formally reduce any end-to-end large-depth ResNet or transformer training into an equivalent unconstrained features model, thus justifying its wide use in the literature even beyond data-agnostic settings. Our theoretical results are supported by experiments on computer vision and language datasets showing that, as the depth grows, neural collapse indeed becomes more prominent.

Benefiting from high capacity for capturing complex temporal patterns, deep learning (DL) has significantly advanced time series forecasting (TSF). However, deep models tend to suffer from severe overfitting due to the inherent vulnerability of time series to noise and anomalies. The prevailing DL paradigm uniformly optimizes all timesteps through the MSE loss and learns those uncertain and anomalous timesteps without difference, ultimately resulting in overfitting. To address this, we propose a novel selective learning strategy for deep TSF. Specifically, selective learning screens a subset of the whole timesteps to calculate the MSE loss in optimization, guiding the model to focus on generalizable timesteps while disregarding non-generalizable ones. Our framework introduces a dual-mask mechanism to target timesteps: (1) an uncertainty mask leveraging residual entropy to filter uncertain timesteps, and (2) an anomaly mask employing residual lower bound estimation to exclude anomalous timesteps. Extensive experiments across eight real-world datasets demonstrate that selective learning can significantly improve the predictive performance for typical state-of-the-art deep models, including 37.4% MSE reduction for Informer, 8.4% for TimesNet, and 6.5% for iTransformer.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research. We introduce TensorNet, an innovative O(3)-equivariant message-passing neural network architecture that leverages Cartesian tensor representations. By using Cartesian tensor atomic embeddings, feature mixing is simplified through matrix product operations. Furthermore, the cost-effective decomposition of these tensors into rotation group irreducible representations allows for the separate processing of scalars, vectors, and tensors when necessary. Compared to higher-rank spherical tensor models, TensorNet demonstrates state-of-the-art performance with significantly fewer parameters. For small molecule potential energies, this can be achieved even with a single interaction layer. As a result of all these properties, the model's computational cost is substantially decreased. Moreover, the accurate prediction of vector and tensor molecular quantities on top of potential energies and forces is possible. In summary, TensorNet's framework opens up a new space for the design of state-of-the-art equivariant models.

The development of efficient machine learning models for molecular systems representation is becoming crucial in scientific research.

Recovering true signals from noisy measurements is a central challenge in inverse problems spanning medical imaging, geophysics, and signal processing. Current solutions balance prior assumptions regarding the true signal (regularization) with agreement to noisy measured data (data-fidelity). Conventional data-fidelity loss functions, such as mean-squared error (MSE) or negative log-likelihood, seek pointwise agreement with noisy measurements, often leading to overfitting to noise. In this work, we instead evaluate data-fidelity collectively by testing whether the observed measurements are statistically consistent with the noise distributions implied by the current estimate. We adopt this aggregated perspective and introduce distributional consistency (DC) loss, a data-fidelity objective that replaces pointwise matching with distribution-level calibration using model-based probability scores for each measurement. DC loss acts as a direct and practical plug-in replacement for standard data consistency terms: i) it is compatible with modern regularizers, ii) it is optimized in the same way as traditional losses, and iii) it avoids overfitting to measurement noise even without the use of priors. Its scope naturally fits many practical inverse problems where the measurement-noise distribution is known and where the measured dataset consists of many independent noisy values. We demonstrate efficacy in two key example application areas: i) in image denoising with deep image prior, using DC instead of MSE loss removes the need for early stopping and achieves higher PSNR; ii) in medical image reconstruction from Poisson-noisy data, DC loss reduces artifacts in highly-iterated reconstructions and enhances the efficacy of hand-crafted regularization. These results position DC loss as a statistically grounded, performance-enhancing alternative to conventional fidelity losses for inverse problems.