Recent breakthroughs in generative machine learning, powered by massive computational resources, have demonstrated unprecedented human-like capabilities. While beyond-classical quantum experiments can generate samples from classically intractable distributions, their complexity has thwarted all efforts toward efficient learning. This challenge has hindered demonstrations of generative quantum advantage: the ability of quantum computers to learn and generate desired outputs substantially better than classical computers. We resolve this challenge by introducing families of generative quantum models that are hard to simulate classically, are efficiently trainable, exhibit no barren plateaus or proliferating local minima, and can learn to generate distributions beyond the reach of classical computers. Using a $68$-qubit superconducting quantum processor, we demonstrate these capabilities in two scenarios: learning classically intractable probability distributions and learning quantum circuits for accelerated physical simulation. Our results establish that both learning and sampling can be performed efficiently in the beyond-classical regime, opening new possibilities for quantum-enhanced generative models with provable advantage.

Self-supervised pretraining from static structures of drug-like compounds and proteins enable powerful learned feature representations. Learned features demonstrate state of the art performance on a range of predictive tasks including molecular properties, structure generation, and protein-ligand interactions. The majority of approaches are limited by their use of static structures and it remains an open question, how best to use atomistic molecular dynamics (MD) simulations to develop more generalized models to improve prediction accuracy for novel molecular structures. We present SURrogate mmGBSA (SurGBSA) as a new modeling approach for MD-based representation learning, which learns a surrogate function of the Molecular Mechanics Generalized Born Surface Area (MMGBSA). We show for the first time the benefits of physics-informed pre-training to train a surrogate MMGBSA model on a collection of over 1.4 million 3D trajectories collected from MD simulations of the CASF-2016 benchmark. SurGBSA demonstrates a dramatic 27,927x speedup versus a traditional physics-based single-point MMGBSA calculation while nearly matching single-point MMGBSA accuracy on the challenging pose ranking problem for identification of the correct top pose (-0.4% difference). Our work advances the development of molecular foundation models by showing model improvements when training on MD simulations. Models, code and training data are made publicly available.

The binary exponential backoff scheme is widely used in WiFi 7 and still incurs poor throughput performance under dynamic channel environments. Recent model-based approaches (e.g., non-persistent and $p$-persistent CSMA) simply optimize backoff strategies under a known and fixed node density, still leading to a large throughput loss due to inaccurate node density estimation. This paper is the first to propose LLM transformer-based in-context learning (ICL) theory for optimizing channel access. We design a transformer-based ICL optimizer to pre-collect collision-threshold data examples and a query collision case. They are constructed as a prompt as the input for the transformer to learn the pattern, which then generates a predicted contention window threshold (CWT). To train the transformer for effective ICL, we develop an efficient algorithm and guarantee a near-optimal CWT prediction within limited training steps. As it may be hard to gather perfect data examples for ICL in practice, we further extend to allow erroneous data input in the prompt. We prove that our optimizer maintains minimal prediction and throughput deviations from the optimal values. Experimental results on NS-3 further demonstrate our approach's fast convergence and near-optimal throughput over existing model-based and DRL-based approaches under unknown node densities.

Recommender systems are indispensable for helping users navigate the immense item catalogs of modern online platforms. Recently, generative recommendation has emerged as a promising paradigm, unifying the conventional retrieve-and-rank pipeline into an end-to-end model capable of dynamic generation. However, existing generative methods are fundamentally constrained by their unsupervised tokenization, which generates semantic IDs suffering from two critical flaws: (1) they are semantically flat and uninterpretable, lacking a coherent hierarchy, and (2) they are prone to representation entanglement (i.e., ``ID collisions''), which harms recommendation accuracy and diversity. To overcome these limitations, we propose HiD-VAE, a novel framework that learns hierarchically disentangled item representations through two core innovations. First, HiD-VAE pioneers a hierarchically-supervised quantization process that aligns discrete codes with multi-level item tags, yielding more uniform and disentangled IDs. Crucially, the trained codebooks can predict hierarchical tags, providing a traceable and interpretable semantic path for each recommendation. Second, to combat representation entanglement, HiD-VAE incorporates a novel uniqueness loss that directly penalizes latent space overlap. This mechanism not only resolves the critical ID collision problem but also promotes recommendation diversity by ensuring a more comprehensive utilization of the item representation space. These high-quality, disentangled IDs provide a powerful foundation for downstream generative models. Extensive experiments on three public benchmarks validate HiD-VAE's superior performance against state-of-the-art methods. The code is available at https://anonymous.4open.science/r/HiD-VAE-84B2.

Although popularized AI fairness metrics, e.g., demographic parity, have uncovered bias in AI-assisted decision-making outcomes, they do not consider how much effort one has spent to get to where one is today in the input feature space. However, the notion of effort is important in how Philosophy and humans understand fairness. We propose a philosophy-informed approach to conceptualize and evaluate Effort-aware Fairness (EaF), grounded in the concept of Force, which represents the temporal trajectory of predictive features coupled with inertia. Besides theoretical formulation, our empirical contributions include: (1) a pre-registered human subjects experiment, which shows that for both stages of the (individual) fairness evaluation process, people consider the temporal trajectory of a predictive feature more than its aggregate value; (2) pipelines to compute Effort-aware Individual/Group Fairness in the criminal justice and personal finance contexts. Our work may enable AI model auditors to uncover and potentially correct unfair decisions against individuals who have spent significant efforts to improve but are still stuck with systemic disadvantages outside their control.

Sufficiently modeling the correlations among variables (aka channels) is crucial for achieving accurate multivariate time series forecasting (MTSF). In this paper, we propose a novel technique called Temporal Query (TQ) to more effectively capture multivariate correlations, thereby improving model performance in MTSF tasks. Technically, the TQ technique employs periodically shifted learnable vectors as queries in the attention mechanism to capture global inter-variable patterns, while the keys and values are derived from the raw input data to encode local, sample-level correlations. Building upon the TQ technique, we develop a simple yet efficient model named Temporal Query Network (TQNet), which employs only a single-layer attention mechanism and a lightweight multi-layer perceptron (MLP). Extensive experiments demonstrate that TQNet learns more robust multivariate correlations, achieving state-of-the-art forecasting accuracy across 12 challenging real-world datasets. Furthermore, TQNet achieves high efficiency comparable to linear-based methods even on high-dimensional datasets, balancing performance and computational cost. The code is available at: https://github.com/ACAT-SCUT/TQNet.

Machine learning models in dynamic environments often suffer from concept drift, where changes in the data distribution degrade performance. While detecting this drift is a well-studied topic, explaining how and why the model's decision-making logic changes still remains a significant challenge. In this paper, we introduce a novel methodology to explain concept drift by analyzing the temporal evolution of group-based counterfactual explanations (GCEs). Our approach tracks shifts in the GCEs' cluster centroids and their associated counterfactual action vectors before and after a drift. These evolving GCEs act as an interpretable proxy, revealing structural changes in the model's decision boundary and its underlying rationale. We operationalize this analysis within a three-layer framework that synergistically combines insights from the data layer (distributional shifts), the model layer (prediction disagreement), and our proposed explanation layer. We show that such holistic view allows for a more comprehensive diagnosis of drift, making it possible to distinguish between different root causes, such as a spatial data shift versus a re-labeling of concepts.

Supervised machine learning techniques rely on labeled data to achieve high task performance, but this requires the labels to capture some meaningful differences in the underlying data structure. For training network intrusion detection algorithms, most datasets contain a series of attack classes and a single large benign class which captures all non-attack network traffic. A review of intrusion detection papers and guides that explicitly state their data preprocessing steps identified that the majority took the labeled categories of the dataset at face value when training their algorithms. The present paper evaluates the structure of benign traffic in several common intrusion detection datasets (NSL-KDD, UNSW-NB15, and CIC-IDS 2017) and determines whether there are meaningful sub-categories within this traffic which may improve overall multi-classification performance using common machine learning techniques. We present an overview of some unsupervised clustering techniques (e.g., HDBSCAN, Mean Shift Clustering) and show how they differentially cluster the benign traffic space.

The diffusion MRI Neurite Exchange Imaging model offers a promising framework for probing gray matter microstructure by estimating parameters such as compartment sizes, diffusivities, and inter-compartmental water exchange time. However, existing protocols require long scan times. This study proposes a reduced acquisition scheme for the Connectome 2.0 scanner that preserves model accuracy while substantially shortening scan duration. We developed a data-driven framework using explainable artificial intelligence with a guided recursive feature elimination strategy to identify an optimal 8-feature subset from a 15-feature protocol. The performance of this optimized protocol was validated in vivo and benchmarked against the full acquisition and alternative reduction strategies. Parameter accuracy, preservation of anatomical contrast, and test-retest reproducibility were assessed. The reduced protocol yielded parameter estimates and cortical maps comparable to the full protocol, with low estimation errors in synthetic data and minimal impact on test-retest variability. Compared to theory-driven and heuristic reduction schemes, the optimized protocol demonstrated superior robustness, reducing the deviation in water exchange time estimates by over two-fold. In conclusion, this hybrid optimization framework enables viable imaging of neurite exchange in 14 minutes without loss of parameter fidelity. This approach supports the broader application of exchange-sensitive diffusion magnetic resonance imaging in neuroscience and clinical research, and offers a generalizable method for designing efficient acquisition protocols in biophysical parameter mapping.

Solutions to the Algorithm Selection Problem (ASP) in machine learning face the challenge of high computational costs associated with evaluating various algorithms' performances on a given dataset. To mitigate this cost, the meta-learning field can leverage previously executed experiments shared in online repositories such as OpenML. OpenML provides an extensive collection of machine learning experiments. However, an analysis of OpenML's records reveals limitations. It lacks diversity in pipelines, specifically when exploring data preprocessing steps/blocks, such as scaling or imputation, resulting in limited representation. Its experiments are often focused on a few popular techniques within each pipeline block, leading to an imbalanced sample. To overcome the observed limitations of OpenML, we propose PIPES, a collection of experiments involving multiple pipelines designed to represent all combinations of the selected sets of techniques, aiming at diversity and completeness. PIPES stores the results of experiments performed applying 9,408 pipelines to 300 datasets. It includes detailed information on the pipeline blocks, training and testing times, predictions, performances, and the eventual error messages. This comprehensive collection of results allows researchers to perform analyses across diverse and representative pipelines and datasets. PIPES also offers potential for expansion, as additional data and experiments can be incorporated to support the meta-learning community further. The data, code, supplementary material, and all experiments can be found at https://github.com/cynthiamaia/PIPES.git.