Generative artificial intelligence (AI) has made unprecedented advances in vision language models over the past two years. During the generative process, new samples (images) are generated from an unknown high-dimensional distribution. Markov Chain Monte Carlo (MCMC) methods are particularly effective in drawing samples from such complex, high-dimensional distributions. This makes MCMC methods an integral component for models like EBMs, ensuring accurate sample generation. Gradient-based optimization is at the core of modern generative models. The update step during the optimization forms a Markov chain where the new update depends only on the current state. This allows exploration of the parameter space in a memoryless manner, thus combining the benefits of gradient-based optimization and MCMC sampling. MCMC methods have shown an equally important role in physically based rendering where complex light paths are otherwise quite challenging to sample from simple importance sampling techniques. A lot of research is dedicated towards bringing physical realism to samples (images) generated from diffusion-based generative models in a data-driven manner, however, a unified framework connecting these techniques is still missing. In this course, we take the first steps toward understanding each of these components and exploring how MCMC could potentially serve as a bridge, linking these closely related areas of research. Our course aims to provide necessary theoretical and practical tools to guide students, researchers and practitioners towards the common goal of generative physically based rendering. All Jupyter notebooks with demonstrations associated to this tutorial can be found on the project webpage: https://sinbag.github.io/mcmc/

Ample empirical evidence in deep neural network training suggests that a variety of optimizers tend to find nearly global optima. In this article, we adopt the reversed perspective that convergence to an arbitrary point is assumed rather than proven, focusing on the consequences of this assumption. From this viewpoint, in line with recent advances on the edge-of-stability phenomenon, we argue that different optimizers effectively act as eigenvalue filters determined by their hyperparameters. Specifically, the standard gradient descent method inherently avoids the sharpest minima, whereas Sharpness-Aware Minimization (SAM) algorithms go even further by actively favoring wider basins. Inspired by these insights, we propose two novel algorithms that exhibit enhanced eigenvalue filtering, effectively promoting wider minima. Our theoretical analysis leverages a generalized Hadamard--Perron stable manifold theorem and applies to general semialgebraic $C^2$ functions, without requiring additional non-degeneracy conditions or global Lipschitz bound assumptions. We support our conclusions with numerical experiments on feed-forward neural networks.

De novo ligand design is a fundamental task that seeks to generate protein or molecule candidates that can effectively dock with protein receptors and achieve strong binding affinity entirely from scratch. It holds paramount significance for a wide spectrum of biomedical applications. However, most existing studies are constrained by the \textbf{Pseudo De Novo}, \textbf{Limited Docking Modeling}, and \textbf{Inflexible Ligand Type}. To address these issues, we propose MagicDock, a forward-looking framework grounded in the progressive pipeline and differentiable surface modeling. (1) We adopt a well-designed gradient inversion framework. To begin with, general docking knowledge of receptors and ligands is incorporated into the backbone model. Subsequently, the docking knowledge is instantiated as reverse gradient flows by binding prediction, which iteratively guide the de novo generation of ligands. (2) We emphasize differentiable surface modeling in the docking process, leveraging learnable 3D point-cloud representations to precisely capture binding details, thereby ensuring that the generated ligands preserve docking validity through direct and interpretable spatial fingerprints. (3) We introduce customized designs for different ligand types and integrate them into a unified gradient inversion framework with flexible triggers, thereby ensuring broad applicability. Moreover, we provide rigorous theoretical guarantees for each component of MagicDock. Extensive experiments across 9 scenarios demonstrate that MagicDock achieves average improvements of 27.1\% and 11.7\% over SOTA baselines specialized for protein or molecule ligand design, respectively.

Learned Optimizers (LOs), a type of Meta-learning, have gained traction due to their ability to be parameterized and trained for efficient optimization. Traditional gradient-based methods incorporate explicit regularization techniques such as Sharpness-Aware Minimization (SAM), Gradient-norm Aware Minimization (GAM), and Gap-guided Sharpness-Aware Minimization (GSAM) to enhance generalization and convergence. In this work, we explore a fundamental question: \textbf{Can regularizers be learned?} We empirically demonstrate that LOs can be trained to learn and internalize the effects of traditional regularization techniques without explicitly applying them to the objective function. We validate this through extensive experiments on standard benchmarks (including MNIST, FMNIST, CIFAR and Neural Networks such as MLP, MLP-Relu and CNN), comparing LOs trained with and without access to explicit regularizers. Regularized LOs consistently outperform their unregularized counterparts in terms of test accuracy and generalization. Furthermore, we show that LOs retain and transfer these regularization effects to new optimization tasks by inherently seeking minima similar to those targeted by these regularizers. Our results suggest that LOs can inherently learn regularization properties, \textit{challenging the conventional necessity of explicit optimizee loss regularization.

Learning with high-resource data has demonstrated substantial success in artificial intelligence (AI); however, the costs associated with data annotation and model training remain significant. A fundamental objective of AI research is to achieve robust generalization with limited-resource data. This survey employs agnostic active sampling theory within the Probably Approximately Correct (PAC) framework to analyze the generalization error and label complexity associated with learning from low-resource data in both model-agnostic supervised and unsupervised settings. Based on this analysis, we investigate a suite of optimization strategies tailored for low-resource data learning, including gradient-informed optimization, meta-iteration optimization, geometry-aware optimization, and LLMs-powered optimization. Furthermore, we provide a comprehensive overview of multiple learning paradigms that can benefit from low-resource data, including domain transfer, reinforcement feedback, and hierarchical structure modeling. Finally, we conclude our analysis and investigation by summarizing the key findings and highlighting their implications for learning with low-resource data.

Real-world time series data exhibit non-stationary behavior, regime shifts, and temporally varying noise (heteroscedastic) that degrade the robustness of standard regression models. We introduce the Variability-Aware Recursive Neural Network (VARNN), a novel residual-aware architecture for supervised time-series regression that learns an explicit error memory from recent prediction residuals and uses it to recalibrate subsequent predictions. VARNN augments a feed-forward predictor with a learned error-memory state that is updated from residuals over a short context steps as a signal of variability and drift, and then conditions the final prediction at the current time step. Across diverse dataset domains, appliance energy, healthcare, and environmental monitoring, experimental results demonstrate VARNN achieves superior performance and attains lower test MSE with minimal computational overhead over static, dynamic, and recurrent baselines. Our findings show that the VARNN model offers robust predictions under a drift and volatility environment, highlighting its potential as a promising framework for time-series learning.

Data contamination poses a significant challenge to reliable LLM evaluation, where models may achieve high performance by memorizing training data rather than demonstrating genuine reasoning capabilities. We introduce RADAR (Recall vs. Reasoning Detection through Activation Representation), a novel framework that leverages mechanistic interpretability to detect contamination by distinguishing recall-based from reasoning-based model responses. RADAR extracts 37 features spanning surface-level confidence trajectories and deep mechanistic properties including attention specialization, circuit dynamics, and activation flow patterns. Using an ensemble of classifiers trained on these features, RADAR achieves 93\% accuracy on a diverse evaluation set, with perfect performance on clear cases and 76.7\% accuracy on challenging ambiguous examples. This work demonstrates the potential of mechanistic interpretability for advancing LLM evaluation beyond traditional surface-level metrics.

We study decision making with structured observation (DMSO). Previous work (Foster et al., 2021b, 2023a) has characterized the complexity of DMSO via the decision-estimation coefficient (DEC), but left a gap between the regret upper and lower bounds that scales with the size of the model class. To tighten this gap, Foster et al. (2023b) introduced optimistic DEC, achieving a bound that scales only with the size of the value-function class. However, their optimism-based exploration is only known to handle the stochastic setting, and it remains unclear whether it extends to the adversarial setting. We introduce Dig-DEC, a model-free DEC that removes optimism and drives exploration purely by information gain. Dig-DEC is always no larger than optimistic DEC and can be much smaller in special cases. Importantly, the removal of optimism allows it to handle adversarial environments without explicit reward estimators. By applying Dig-DEC to hybrid MDPs with stochastic transitions and adversarial rewards, we obtain the first model-free regret bounds for hybrid MDPs with bandit feedback under several general transition structures, resolving the main open problem left by Liu et al. (2025). We also improve the online function-estimation procedure in model-free learning: For average estimation error minimization, we refine the estimator in Foster et al. (2023b) to achieve sharper concentration, improving their regret bounds from $T^{3/4}$ to $T^{2/3}$ (on-policy) and from $T^{5/6}$ to $T^{7/9}$ (off-policy). For squared error minimization in Bellman-complete MDPs, we redesign their two-timescale procedure, improving the regret bound from $T^{2/3}$ to $\sqrt{T}$. This is the first time a DEC-based method achieves performance matching that of optimism-based approaches (Jin et al., 2021; Xie et al., 2023) in Bellman-complete MDPs.

Self-supervised contrastive learning (CL) has achieved remarkable empirical success, often producing representations that rival supervised pre-training on downstream tasks. Recent theory explains this by showing that the CL loss closely approximates a supervised surrogate, Negatives-Only Supervised Contrastive Learning (NSCL) loss, as the number of classes grows. Yet this loss-level similarity leaves an open question: {\em Do CL and NSCL also remain aligned at the representation level throughout training, not just in their objectives?} We address this by analyzing the representation alignment of CL and NSCL models trained under shared randomness (same initialization, batches, and augmentations). First, we show that their induced representations remain similar: specifically, we prove that the similarity matrices of CL and NSCL stay close under realistic conditions. Our bounds provide high-probability guarantees on alignment metrics such as centered kernel alignment (CKA) and representational similarity analysis (RSA), and they clarify how alignment improves with more classes, higher temperatures, and its dependence on batch size. In contrast, we demonstrate that parameter-space coupling is inherently unstable: divergence between CL and NSCL weights can grow exponentially with training time. Finally, we validate these predictions empirically, showing that CL-NSCL alignment strengthens with scale and temperature, and that NSCL tracks CL more closely than other supervised objectives. This positions NSCL as a principled bridge between self-supervised and supervised learning. Our code and project page are available at [\href{https://github.com/DLFundamentals/understanding_ssl_v2}{code}, \href{https://dlfundamentals.github.io/cl-nscl-representation-alignment/}{project page}].

The imbalance (or long-tail) is the nature of many real-world data distributions, which often induces the undesirable bias of deep classification models toward frequent classes, resulting in poor performance for tail classes. In this paper, we propose a novel two-stage learning approach to mitigate such a majority-biased tendency while preserving valuable information within datasets. Specifically, the first stage proposes a new representation learning technique from the information theory perspective. This approach is theoretically equivalent to minimizing intra-class distance, yielding an effective and well-separated feature space. The second stage develops a novel sampling strategy that selects mathematically informative instances, able to rectify majority-biased decision boundaries without compromising a model's overall performance. As a result, our approach achieves the state-of-the-art performance across various long-tailed benchmark datasets, validated via extensive experiments. Our code is available at https://github.com/fudong03/BNS_IPDPP.