We introduce Test-time Scalable MCTS-enhanced Diffusion Model (T-SCEND), a novel framework that significantly improves diffusion model's reasoning capabilities with better energy-based training and scaling up test-time computation. We first show that na\"ively scaling up inference budget for diffusion models yields marginal gain. To address this, the training of T-SCEND consists of a novel linear-regression negative contrastive learning objective to improve the performance-energy consistency of the energy landscape, and a KL regularization to reduce adversarial sampling. During inference, T-SCEND integrates the denoising process with a novel hybrid Monte Carlo Tree Search (hMCTS), which sequentially performs best-of-N random search and MCTS as denoising proceeds. On challenging reasoning tasks of Maze and Sudoku, we demonstrate the effectiveness of T-SCEND's training objective and scalable inference method. In particular, trained with Maze sizes of up to $6\times6$, our T-SCEND solves $88\%$ of Maze problems with much larger sizes of $15\times15$, while standard diffusion completely fails. Code to reproduce the experiments can be found at https://github.com/AI4Science-WestlakeU/t_scend.

We propose a minimax-Bayes approach to Ad Hoc Teamwork (AHT) that optimizes policies against an adversarial prior over partners, explicitly accounting for uncertainty about partners at time of deployment. Unlike existing methods that assume a specific distribution over partners, our approach improves worst-case performance guarantees. Extensive experiments, including evaluations on coordinated cooking tasks from the Melting Pot suite, show our method's superior robustness compared to self-play, fictitious play, and best response learning. Our work highlights the importance of selecting an appropriate training distribution over teammates to achieve robustness in AHT.

Signed networks, where edges are labeled as positive or negative to indicate friendly or antagonistic interactions, offer a natural framework for studying polarization, trust, and conflict in social systems. Detecting meaningful group structures in these networks is crucial for understanding online discourse, political division, and trust dynamics. A key challenge is to identify groups that are cohesive internally yet antagonistic externally, while allowing for neutral or unaligned vertices. In this paper, we address this problem by identifying $k$ polarized communities that are large, dense, and balanced in size. We develop an approach based on Frank-Wolfe optimization, leading to a local search procedure with provable convergence guarantees. Our method is both scalable and efficient, outperforming state-of-the-art baselines in solution quality while remaining competitive in terms of computational efficiency.

This tutorial intends to introduce readers with a background in AI to quantum machine learning (QML) -- a rapidly evolving field that seeks to leverage the power of quantum computers to reshape the landscape of machine learning. For self-consistency, this tutorial covers foundational principles, representative QML algorithms, their potential applications, and critical aspects such as trainability, generalization, and computational complexity. In addition, practical code demonstrations are provided in https://qml-tutorial.github.io/ to illustrate real-world implementations and facilitate hands-on learning. Together, these elements offer readers a comprehensive overview of the latest advancements in QML. By bridging the gap between classical machine learning and quantum computing, this tutorial serves as a valuable resource for those looking to engage with QML and explore the forefront of AI in the quantum era.

The robustness of Graph Neural Networks (GNNs) has become an increasingly important topic due to their expanding range of applications. Various attack methods have been proposed to explore the vulnerabilities of GNNs, ranging from Graph Modification Attacks (GMA) to the more practical and flexible Graph Injection Attacks (GIA). However, existing methods face two key challenges: (i) their reliance on surrogate models, which often leads to reduced attack effectiveness due to structural differences and prior biases, and (ii) existing GIA methods often sacrifice attack success rates in undefended settings to bypass certain defense models, thereby limiting their overall effectiveness. To overcome these limitations, we propose QUGIA, a Query-based and Unnoticeable Graph Injection Attack. QUGIA injects nodes by first selecting edges based on victim node connections and then generating node features using a Bayesian framework. This ensures that the injected nodes are similar to the original graph nodes, implicitly preserving homophily and making the attack more unnoticeable. Unlike previous methods, QUGIA does not rely on surrogate models, thereby avoiding performance degradation and achieving better generalization. Extensive experiments on six real-world datasets with diverse characteristics demonstrate that QUGIA achieves unnoticeable attacks and outperforms state-of-the-art attackers. The code will be released upon acceptance.

Molecular property prediction uses molecular structure to infer chemical properties. Chemically interpretable representations that capture meaningful intramolecular interactions enhance the usability and effectiveness of these predictions. However, existing methods often rely on atom-based or rule-based fragment tokenization, which can be chemically suboptimal and lack scalability. We introduce FragmentNet, a graph-to-sequence foundation model with an adaptive, learned tokenizer that decomposes molecular graphs into chemically valid fragments while preserving structural connectivity. FragmentNet integrates VQVAE-GCN for hierarchical fragment embeddings, spatial positional encodings for graph serialization, global molecular descriptors, and a transformer. Pre-trained with Masked Fragment Modeling and fine-tuned on MoleculeNet tasks, FragmentNet outperforms models with similarly scaled architectures and datasets while rivaling larger state-of-the-art models requiring significantly more resources. This novel framework enables adaptive decomposition, serialization, and reconstruction of molecular graphs, facilitating fragment-based editing and visualization of property trends in learned embeddings - a powerful tool for molecular design and optimization.

This article presents MCTS-BN, an adaptation of the Monte Carlo Tree Search (MCTS) algorithm for the structural learning of Bayesian Networks (BNs). Initially designed for game tree exploration, MCTS has been repurposed to address the challenge of learning BN structures by exploring the search space of potential ancestral orders in Bayesian Networks. Then, it employs Hill Climbing (HC) to derive a Bayesian Network structure from each order. In large BNs, where the search space for variable orders becomes vast, using completely random orders during the rollout phase is often unreliable and impractical. We adopt a semi-randomized approach to address this challenge by incorporating variable orders obtained from other heuristic search algorithms such as Greedy Equivalent Search (GES), PC, or HC itself. This hybrid strategy mitigates the computational burden and enhances the reliability of the rollout process. Experimental evaluations demonstrate the effectiveness of MCTS-BN in improving BNs generated by traditional structural learning algorithms, exhibiting robust performance even when base algorithm orders are suboptimal and surpassing the gold standard when provided with favorable orders.

We establish the consistency of classical scaling under a broad class of noise models, encompassing many commonly studied cases in literature. Our approach requires only finite fourth moments of the noise, significantly weakening standard assumptions. We derive convergence rates for classical scaling and establish matching minimax lower bounds, demonstrating that classical scaling achieves minimax optimality in recovering the true configuration even when the input dissimilarities are corrupted by noise.

This thesis explores advanced approaches to improve explainability in computer vision by analyzing and modeling the features exploited by deep neural networks. Initially, it evaluates attribution methods, notably saliency maps, by introducing a metric based on algorithmic stability and an approach utilizing Sobol indices, which, through quasi-Monte Carlo sequences, allows a significant reduction in computation time. In addition, the EVA method offers a first formulation of attribution with formal guarantees via verified perturbation analysis. Experimental results indicate that in complex scenarios these methods do not provide sufficient understanding, particularly because they identify only "where" the model focuses without clarifying "what" it perceives. Two hypotheses are therefore examined: aligning models with human reasoning -- through the introduction of a training routine that integrates the imitation of human explanations and optimization within the space of 1-Lipschitz functions -- and adopting a conceptual explainability approach. The CRAFT method is proposed to automate the extraction of the concepts used by the model and to assess their importance, complemented by MACO, which enables their visualization. These works converge towards a unified framework, illustrated by an interactive demonstration applied to the 1000 ImageNet classes in a ResNet model.

As software systems become more complex and configurable, more performance problems tend to arise from the configuration designs. This has caused some configuration options to unexpectedly degrade performance which deviates from their original expectations designed by the developers. Such discrepancies, namely configuration performance bugs (CPBugs), are devastating and can be deeply hidden in the source code. Yet, efficiently testing CPBugs is difficult, not only due to the test oracle is hard to set, but also because the configuration measurement is expensive and there are simply too many possible configurations to test. As such, existing testing tools suffer from lengthy runtime or have been ineffective in detecting CPBugs when the budget is limited, compounded by inaccurate test oracle. In this paper, we seek to achieve significantly faster CPBug testing by neurally prioritizing the testing at both the configuration option and value range levels with automated oracle estimation. Our proposed tool, dubbed NDP, is a general framework that works with different heuristic generators. The idea is to leverage two neural language models: one to estimate the CPBug types that serve as the oracle while, more vitally, the other to infer the probabilities of an option being CPBug-related, based on which the options and the value ranges to be searched can be prioritized. Experiments on several widely-used systems of different versions reveal that NDP can, in general, better predict CPBug type in 87% cases and find more CPBugs with up to 88.88x testing efficiency speedup over the state-of-the-art tools.