Diffusion-based generative models have reformed generative AI, and have enabled new capabilities in the science domain, for example, generating 3D structures of molecules. Due to the intrinsic problem structure of certain tasks, there is often a symmetry in the system, which identifies objects that can be converted by a group action as equivalent, hence the target distribution is essentially defined on the quotient space with respect to the group. In this work, we establish a formal framework for diffusion modeling on a general quotient space, and apply it to molecular structure generation which follows the special Euclidean group $\text{SE}(3)$ symmetry. The framework reduces the necessity of learning the component corresponding to the group action, hence simplifies learning difficulty over conventional group-equivariant diffusion models, and the sampler guarantees recovering the target distribution, while heuristic alignment strategies lack proper samplers. The arguments are empirically validated on structure generation for small molecules and proteins, indicating that the principled quotient-space diffusion model provides a new framework that outperforms previous symmetry treatments.

Chaos arises in many complex dynamical systems, from weather to power grids, but is difficult to accurately model using data-driven emulators, including neural operator architectures. For chaotic systems, the inherent sensitivity to initial conditions makes exact long-term forecasts theoretically infeasible, meaning that traditional squared-error losses often fail when trained on noisy data. Recent work has focused on training emulators to match the statistical properties of chaotic attractors by introducing regularization based on handcrafted local features and summary statistics, as well as learned statistics extracted from a diverse dataset of trajectories. In this work, we propose a family of adversarial optimal transport objectives that jointly learn high-quality summary statistics and a physically consistent emulator. We theoretically analyze and experimentally validate a Sinkhorn divergence formulation (2-Wasserstein) and a WGAN-style dual formulation (1-Wasserstein). Our experiments across a variety of chaotic systems, including systems with high-dimensional chaotic attractors, show that emulators trained with our approach exhibit significantly improved long-term statistical fidelity.

Matrix factorization (MF) is one of the most popular techniques for product recommendation, but is known to suffer from serious cold-start problems. Item cold-start problems are particularly acute in settings such as Tweet recommendation where new items arrive continuously. In this paper, we present a meta-learning strategy to address item cold-start when new items arrive continuously. We propose two deep neural network architectures that implement our meta-learning strategy. The first architecture learns a linear classifier whose weights are determined by the item history while the second architecture learns a neural network whose biases are instead adjusted. We evaluate our techniques on the real-world problem of Tweet recommendation. On production data at Twitter, we demonstrate that our proposed techniques significantly beat the MF baseline and also outperform production models for Tweet recommendation.

A modern data fabric makes it possible to turn existing enterprise knowledge into a trusted foundation for AI. Artificial intelligence is moving quickly in the enterprise, from experimentation to everyday use. Organizations are deploying copilots, agents, and predictive systems across finance, supply chains, human resources, and customer operations. By the end of 2025, half of companies used AI in at least three business functions, according to a recent survey. But as AI becomes embedded in core workflows, business leaders are discovering that the biggest obstacle is not model performance or computing power but the quality and the context of the data on which those systems rely. AI essentially introduces a new requirement: Systems must not only access data -- they must understand the business context behind it.

Deep learning (DL) has become a cornerstone of modern machine learning (ML) praxis. We introduce the R package mlr3torch, which is an extensible DL framework for the mlr3 ecosystem. It is built upon the torch package, and simplifies the definition, training, and evaluation of neural networks for both tabular data and generic tensors (e.g., images) for classification and regression. The package implements predefined architectures, and torch models can easily be converted to mlr3 learners. It also allows users to define neural networks as graphs. This representation is based on the graph language defined in mlr3pipelines and allows users to define the entire modeling workflow, including preprocessing, data augmentation, and network architecture, in a single graph. Through its integration into the mlr3 ecosystem, the package allows for convenient resampling, benchmarking, preprocessing, and more. We explain the package's design and features and show how to customize and extend it to new problems. Furthermore, we demonstrate the package's capabilities using three use cases, namely hyperparameter tuning, fine-tuning, and defining architectures for multimodal data. Finally, we present some runtime benchmarks.

The statistical essence of the Transformer architecture has long remained elusive: Is it a universal approximator, or a neural network version of known computational algorithms? Through rigorous algebraic proof, we show that the latter better describes Transformer's basic nature: Ordinary Least Squares (OLS) is a special case of the single-layer Linear Transformer. Using the spectral decomposition of the empirical covariance matrix, we construct a specific parameter setting where the attention mechanism's forward pass becomes mathematically equivalent to the OLS closed-form projection. This means attention can solve the problem in one forward pass, not by iterating. Building upon this prototypical case, we further uncover a decoupled slow and fast memory mechanism within Transformers. Finally, the evolution from our established linear prototype to standard Transformers is discussed. This progression facilitates the transition of the Hopfield energy function from linear to exponential memory capacity, thereby establishing a clear continuity between modern deep architectures and classical statistical inference.

Predicting counterfactual outcomes in longitudinal data, where sequential treatment decisions heavily depend on evolving patient states, is critical yet notoriously challenging due to complex time-dependent confounding and inadequate uncertainty quantification in existing methods. We introduce the Causal Diffusion Model (CDM), the first denoising diffusion probabilistic approach explicitly designed to generate full probabilistic distributions of counterfactual outcomes under sequential interventions. CDM employs a novel residual denoising architecture with relational self-attention, capturing intricate temporal dependencies and multimodal outcome trajectories without requiring explicit adjustments (e.g., inverse-probability weighting or adversarial balancing) for confounding. In rigorous evaluation on a pharmacokinetic-pharmacodynamic tumor-growth simulator widely adopted in prior work, CDM consistently outperforms state-of-the-art longitudinal causal inference methods, achieving a 15-30% relative improvement in distributional accuracy (1-Wasserstein distance) while maintaining competitive or superior point-estimate accuracy (RMSE) under high-confounding regimes. By unifying uncertainty quantification and robust counterfactual prediction in complex, sequentially confounded settings, without tailored deconfounding, CDM offers a flexible, high-impact tool for decision support in medicine, policy evaluation, and other longitudinal domains.

The deployment of deep neural networks in safety-critical systems necessitates reliable and efficient uncertainty quantification (UQ). A practical and widespread strategy for UQ is repurposing stochastic regularizers as scalable approximate Bayesian inference methods, such as Monte Carlo Dropout (MCD) and MC-DropBlock (MCDB). However, this paradigm remains under-explored for Stochastic Depth (SD), a regularizer integral to the residual-based backbones of most modern architectures. While prior work demonstrated its empirical promise for segmentation, a formal theoretical connection to Bayesian variational inference and a benchmark on complex, multi-task problems like object detection are missing. In this paper, we first provide theoretical insights connecting Monte Carlo Stochastic Depth (MCSD) to principled approximate variational inference. We then present the first comprehensive empirical benchmark of MCSD against MCD and MCDB on state-of-the-art detectors (YOLO, RT-DETR) using the COCO and COCO-O datasets. Our results position MCSD as a robust and computationally efficient method that achieves highly competitive predictive accuracy (mAP), notably yielding slight improvements in calibration (ECE) and uncertainty ranking (AUARC) compared to MCD. We thus establish MCSD as a theoretically-grounded and empirically-validated tool for efficient Bayesian approximation in modern deep learning.

Artificial intelligence (AI) is moving increasingly beyond prediction to support decisions in complex, uncertain, and dynamic environments. This shift creates a natural intersection with operations research and management sciences (OR/MS), which have long offered conceptual and methodological foundations for sequential decision-making under uncertainty. At the same time, recent advances in deep learning, including feedforward neural networks, LSTMs, transformers, and deep reinforcement learning, have expanded the scope of data-driven modeling and opened new possibilities for large-scale decision systems. This tutorial presents an OR/MS-centered perspective on deep learning for sequential decision-making under uncertainty. Its central premise is that deep learning is valuable not as a replacement for optimization, but as a complement to it. Deep learning brings adaptability and scalable approximation, whereas OR/MS provides the structural rigor needed to represent constraints, recourse, and uncertainty. The tutorial reviews key decision-making foundations, connects them to the major neural architectures in modern AI, and discusses leading approaches to integrating learning and optimization. It also highlights emerging impact in domains such as supply chains, healthcare and epidemic response, agriculture, energy, and autonomous operations. More broadly, it frames these developments as part of a wider transition from predictive AI toward decision-capable AI and highlights the role of OR/MS in shaping the next generation of integrated learning--optimization systems.

Spiking reservoir computing provides an energy-efficient approach to temporal processing, but reliably tuning reservoirs to operate at the edge-of-chaos is challenging due to experimental uncertainty. This work bridges abstract notions of criticality and practical stability by introducing and exploiting the robustness interval, an operational measure of the hyperparameter range over which a reservoir maintains performance above task-dependent thresholds. Through systematic evaluations of Leaky Integrate-and-Fire (LIF) architectures on both static (MNIST) and temporal (synthetic Ball Trajectories) tasks, we identify consistent monotonic trends in the robustness interval across a broad spectrum of network configurations: the robustness-interval width decreases with presynaptic connection density $β$ (i.e., directly with sparsity) and directly with the firing threshold $θ$. We further identify specific $(β, θ)$ pairs that preserve the analytical mean-field critical point $w_{\text{crit}}$, revealing iso-performance manifolds in the hyperparameter space. Control experiments on Erdős-Rényi graphs show the phenomena persist beyond small-world topologies. Finally, our results show that $w_{\text{crit}}$ consistently falls within empirical high-performance regions, validating $w_{\text{crit}}$ as a robust starting coordinate for parameter search and fine-tuning. To ensure reproducibility, the full Python code is publicly available.