arXiv subjects

Laura Toni

Publications and source records attributed to Laura Toni.

At least 19 recordsLinked to original sources

arXiv2026

From topology learning to graph generation: A unifying perspective

Learning graph structures from data is a fundamental problem that spans a wide range of signal processing and machine learning tasks. While significant effort has been made to tackle the problem, existing research has largely evolved along two parallel directions. The first seeks to infer the topology of an individual graph from observations supported on it, whereas the second seeks to learn a generative distribution from observed graph instances, enabling the sampling of new graphs. This review presents a unified framework that connects these formulations by viewing them as inverse problems of a common generation process for graph data. We review the major methodologies within this framework, highlight their relationships, strengths, and limitations, and identify opportunities for integrating ideas across paradigms. By bridging graph topology learning and graph generation, this review provides a broader cross-disciplinary perspective on the field and outlines promising directions for future research.

stat.ML↗

arXiv2026

Graph Transformers and Stabilized Reinforcement Learning for Large-Scale Dynamic Routing Modulation and Spectrum Allocation in Elastic Optical Networks

Reinforcement learning (RL) has been widely applied to dynamic routing, modulation and spectrum assignment (RMSA) in optical networks, yet no prior work has trained a transformer model for this task. We attribute this to the high data and compute requirements of transformers and potential training instabilities with RL. We address this gap by combining recent advances from the machine learning literature (rotary positional encodings for graph-structured data, off-policy invalid action masking, and valid mass regularization) with GPU-accelerated simulation to achieve, for the first time, stable RL training of a transformer for dynamic RMSA. We demonstrate, through systematic benchmarking against previous RL methods and heuristic algorithms, that ours is the first RL method to exceed all benchmarks, increasing the supportable traffic load by up to 13%. To demonstrate the scalability of our approach, we train on real network topologies from the TopologyBench database up to 143 nodes and 362 links, with 320 x 12.5 GHz frequency slot units per link, and 100 Gbps traffic requests. To our knowledge, these are the largest dynamic RMSA problems to which RL has been applied. We find up to 4% increased traffic load can be supported at low blocking probability (<0.1%) with our method compared to the best available benchmark algorithm. We present an ablation study of the components of our training algorithm, the dynamics of the loss function during training, and analyze the allocation decisions of the trained models. We make all code used to produce this paper openly available for reproduction and future benchmarking: https://github.com/micdoh/XLRON.

cs.NI↗

arXiv2026

Impact of Connectivity on Laplacian Representations in Reinforcement Learning

Learning compact state representations in Markov Decision Processes (MDPs) has proven crucial for addressing the curse of dimensionality in large-scale reinforcement learning (RL) problems. Existing principled approaches leverage structural priors on the MDP by constructing state representations as linear combinations of the state-graph Laplacian eigenvectors. When the transition graph is unknown or the state space is prohibitively large, the graph spectral features can be estimated directly via sample trajectories. In this work, we prove an upper bound on the approximation error of linear value function approximation under the learned spectral features. We show how this error scales with the algebraic connectivity of the state-graph, grounding the approximation quality in the topological structure of the MDP. We further bound the error introduced by the eigenvector estimation itself, leading to an end-to-end error decomposition across the representation learning pipeline. Additionally, our expression of the Laplacian operator for the RL setting, although equivalent to existing ones, prevents some common misunderstandings, of which we show some examples from the literature. Our results hold for general (non-uniform) policies without any assumptions on the symmetry of the induced transition kernel. We validate our theoretical findings with numerical simulations on gridworld environments.

cs.LG↗

arXiv2025

From In Silico to In Vitro: Evaluating Molecule Generative Models for Hit Generation

Hit identification is a critical yet resource-intensive step in the drug discovery pipeline, traditionally relying on high-throughput screening of large compound libraries. Despite advancements in virtual screening, these methods remain time-consuming and costly. Recent progress in deep learning has enabled the development of generative models capable of learning complex molecular representations and generating novel compounds de novo. However, using ML to replace the entire drug-discovery pipeline is highly challenging. In this work, we rather investigate whether generative models can replace one step of the pipeline: hit-like molecule generation. To the best of our knowledge, this is the first study to explicitly frame hit-like molecule generation as a standalone task and empirically test whether generative models can directly support this stage of the drug discovery pipeline. Specifically, we investigate if such models can be trained to generate hit-like molecules, enabling direct incorporation into, or even substitution of, traditional hit identification workflows. We propose an evaluation framework tailored to this task, integrating physicochemical, structural, and bioactivity-related criteria within a multi-stage filtering pipeline that defines the hit-like chemical space. Two autoregressive and one diffusion-based generative models were benchmarked across various datasets and training settings, with outputs assessed using standard metrics and target-specific docking scores. Our results show that these models can generate valid, diverse, and biologically relevant compounds across multiple targets, with a few selected GSK-3$\beta$ hits synthesized and confirmed active in vitro. We also identify key limitations in current evaluation metrics and available training data.

cs.LG↗

arXiv2025

LGDC: Latent Graph Diffusion via Spectrum-Preserving Coarsening

Graph generation is a critical task across scientific domains. Existing methods fall broadly into two categories: autoregressive models, which iteratively expand graphs, and one-shot models, such as diffusion, which generate the full graph at once. In this work, we provide an analysis of these two paradigms and reveal a key trade-off: autoregressive models stand out in capturing fine-grained local structures, such as degree and clustering properties, whereas one-shot models excel at modeling global patterns, such as spectral distributions. Building on this, we propose LGDC (latent graph diffusion via spectrum-preserving coarsening), a hybrid framework that combines strengths of both approaches. LGDC employs a spectrum-preserving coarsening-decoarsening to bidirectionally map between graphs and a latent space, where diffusion efficiently generates latent graphs before expansion restores detail. This design captures both local and global properties with improved efficiency. Empirically, LGDC matches autoregressive models on locally structured datasets (Tree) and diffusion models on globally structured ones (Planar, Community-20), validating the benefits of hybrid generation.

cs.LG↗

arXiv2025

Reinforcement Learning Using known Invariances

In many real-world reinforcement learning (RL) problems, the environment exhibits inherent symmetries that can be exploited to improve learning efficiency. This paper develops a theoretical and algorithmic framework for incorporating known group symmetries into kernel-based RL. We propose a symmetry-aware variant of optimistic least-squares value iteration (LSVI), which leverages invariant kernels to encode invariance in both rewards and transition dynamics. Our analysis establishes new bounds on the maximum information gain and covering numbers for invariant RKHSs, explicitly quantifying the sample efficiency gains from symmetry. Empirical results on a customized Frozen Lake environment and a 2D placement design problem confirm the theoretical improvements, demonstrating that symmetry-aware RL achieves significantly better performance than their standard kernel counterparts. These findings highlight the value of structural priors in designing more sample-efficient reinforcement learning algorithms.

cs.LG↗

arXiv2025

Bures-Wasserstein Flow Matching for Graph Generation

Graph generation has emerged as a critical task in fields ranging from drug discovery to circuit design. Contemporary approaches, notably diffusion and flow-based models, have achieved solid graph generative performance through constructing a probability path that interpolates between reference and data distributions. However, these methods typically model the evolution of individual nodes and edges independently and use linear interpolations in the disjoint space of nodes/edges to build the path. This disentangled interpolation breaks the interconnected patterns of graphs, making the constructed probability path irregular and non-smooth, which causes poor training dynamics and faulty sampling convergence. To address the limitation, this paper first presents a theoretically grounded framework for probability path construction in graph generative models. Specifically, we model the joint evolution of the nodes and edges by representing graphs as connected systems parameterized by Markov random fields (MRF). We then leverage the optimal transport displacement between MRF objects to design a smooth probability path that ensures the co-evolution of graph components. Based on this, we introduce BWFlow, a flow-matching framework for graph generation that utilizes the derived optimal probability path to benefit the training and sampling algorithm design. Experimental evaluations in plain graph generation and molecule generation validate the effectiveness of BWFlow with competitive performance, better training convergence, and efficient sampling.

cs.LG↗

arXiv2025

Bayesian Optimization from Human Feedback: Near-Optimal Regret Bounds

Bayesian optimization (BO) with preference-based feedback has recently garnered significant attention due to its emerging applications. We refer to this problem as Bayesian Optimization from Human Feedback (BOHF), which differs from conventional BO by learning the best actions from a reduced feedback model, where only the preference between two actions is revealed to the learner at each time step. The objective is to identify the best action using a limited number of preference queries, typically obtained through costly human feedback. Existing work, which adopts the Bradley-Terry-Luce (BTL) feedback model, provides regret bounds for the performance of several algorithms. In this work, within the same framework we develop tighter performance guarantees. Specifically, we derive regret bounds of $\tilde{\mathcal{O}}(\sqrt{\Gamma(T)T})$, where $\Gamma(T)$ represents the maximum information gain$\unicode{x2014}$a kernel-specific complexity term$\unicode{x2014}$and $T$ is the number of queries. Our results significantly improve upon existing bounds. Notably, for common kernels, we show that the order-optimal sample complexities of conventional BO$\unicode{x2014}$achieved with richer feedback models$\unicode{x2014}$are recovered. In other words, the same number of preferential samples as scalar-valued samples is sufficient to find a nearly optimal solution.

cs.LG↗

arXiv2025

Heterogeneous Graph Structure Learning through the Lens of Data-generating Processes

Inferring the graph structure from observed data is a key task in graph machine learning to capture the intrinsic relationship between data entities. While significant advancements have been made in learning the structure of homogeneous graphs, many real-world graphs exhibit heterogeneous patterns where nodes and edges have multiple types. This paper fills this gap by introducing the first approach for heterogeneous graph structure learning (HGSL). To this end, we first propose a novel statistical model for the data-generating process (DGP) of heterogeneous graph data, namely hidden Markov networks for heterogeneous graphs (H2MN). Then we formalize HGSL as a maximum a-posterior estimation problem parameterized by such DGP and derive an alternating optimization method to obtain a solution together with a theoretical justification of the optimization conditions. Finally, we conduct extensive experiments on both synthetic and real-world datasets to demonstrate that our proposed method excels in learning structure on heterogeneous graphs in terms of edge type identification and edge weight recovery.

cs.LG↗

arXiv2025

Effects of Dropout on Performance in Long-range Graph Learning Tasks

Message Passing Neural Networks (MPNNs) are a class of Graph Neural Networks (GNNs) that propagate information across the graph via local neighborhoods. The scheme gives rise to two key challenges: over-smoothing and over-squashing. While several Dropout-style algorithms, such as DropEdge and DropMessage, have successfully addressed over-smoothing, their impact on over-squashing remains largely unexplored. This represents a critical gap in the literature, as failure to mitigate over-squashing would make these methods unsuitable for long-range tasks -- the intended use case of deep MPNNs. In this work, we study the aforementioned algorithms, and closely related edge-dropping algorithms -- DropNode, DropAgg and DropGNN -- in the context of over-squashing. We present theoretical results showing that DropEdge-variants reduce sensitivity between distant nodes, limiting their suitability for long-range tasks. To address this, we introduce DropSens, a sensitivity-aware variant of DropEdge that explicitly controls the proportion of information lost due to edge-dropping, thereby increasing sensitivity to distant nodes despite dropping the same number of edges. Our experiments on long-range synthetic and real-world datasets confirm the predicted limitations of existing edge-dropping and feature-dropping methods. Moreover, DropSens consistently outperforms graph rewiring techniques designed to mitigate over-squashing, suggesting that simple, targeted modifications can substantially improve a model's ability to capture long-range interactions. Our conclusions highlight the need to re-evaluate and re-design existing methods for training deep GNNs, with a renewed focus on modelling long-range interactions.

cs.LG↗

arXiv2025

Near-Optimal Sample Complexity in Reward-Free Kernel-Based Reinforcement Learning

Reinforcement Learning (RL) problems are being considered under increasingly more complex structures. While tabular and linear models have been thoroughly explored, the analytical study of RL under nonlinear function approximation, especially kernel-based models, has recently gained traction for their strong representational capacity and theoretical tractability. In this context, we examine the question of statistical efficiency in kernel-based RL within the reward-free RL framework, specifically asking: how many samples are required to design a near-optimal policy? Existing work addresses this question under restrictive assumptions about the class of kernel functions. We first explore this question by assuming a generative model, then relax this assumption at the cost of increasing the sample complexity by a factor of H, the length of the episode. We tackle this fundamental problem using a broad class of kernels and a simpler algorithm compared to prior work. Our approach derives new confidence intervals for kernel ridge regression, specific to our RL setting, which may be of broader applicability. We further validate our theoretical findings through simulations.

cs.LG↗

arXiv2025

The impact of intrinsic rewards on exploration in Reinforcement Learning

One of the open challenges in Reinforcement Learning is the hard exploration problem in sparse reward environments. Various types of intrinsic rewards have been proposed to address this challenge by pushing towards diversity. This diversity might be imposed at different levels, favouring the agent to explore different states, policies or behaviours (State, Policy and Skill level diversity, respectively). However, the impact of diversity on the agent's behaviour remains unclear. In this work, we aim to fill this gap by studying the effect of different levels of diversity imposed by intrinsic rewards on the exploration patterns of RL agents. We select four intrinsic rewards (State Count, Intrinsic Curiosity Module (ICM), Maximum Entropy, and Diversity is all you need (DIAYN)), each pushing for a different diversity level. We conduct an empirical study on MiniGrid environment to compare their impact on exploration considering various metrics related to the agent's exploration, namely: episodic return, observation coverage, agent's position coverage, policy entropy, and timeframes to reach the sparse reward. The main outcome of the study is that State Count leads to the best exploration performance in the case of low-dimensional observations. However, in the case of RGB observations, the performance of State Count is highly degraded mostly due to representation learning challenges. Conversely, Maximum Entropy is less impacted, resulting in a more robust exploration, despite being not always optimal. Lastly, our empirical study revealed that learning diverse skills with DIAYN, often linked to improved robustness and generalisation, does not promote exploration in MiniGrid environments. This is because: i) learning the skill space itself can be challenging, and ii) exploration within the skill space prioritises differentiating between behaviours rather than achieving uniform state visitation.

cs.AI↗

arXiv2024

Assessing the Zero-Shot Capabilities of LLMs for Action Evaluation in RL

The temporal credit assignment problem is a central challenge in Reinforcement Learning (RL), concerned with attributing the appropriate influence to each actions in a trajectory for their ability to achieve a goal. However, when feedback is delayed and sparse, the learning signal is poor, and action evaluation becomes harder. Canonical solutions, such as reward shaping and options, require extensive domain knowledge and manual intervention, limiting their scalability and applicability. In this work, we lay the foundations for Credit Assignment with Language Models (CALM), a novel approach that leverages Large Language Models (LLMs) to automate credit assignment via reward shaping and options discovery. CALM uses LLMs to decompose a task into elementary subgoals and assess the achievement of these subgoals in state-action transitions. Every time an option terminates, a subgoal is achieved, and CALM provides an auxiliary reward. This additional reward signal can enhance the learning process when the task reward is sparse and delayed without the need for human-designed rewards. We provide a preliminary evaluation of CALM using a dataset of human-annotated demonstrations from MiniHack, suggesting that LLMs can be effective in assigning credit in zero-shot settings, without examples or LLM fine-tuning. Our preliminary results indicate that the knowledge of LLMs is a promising prior for credit assignment in RL, facilitating the transfer of human knowledge into value functions.

cs.LG↗

arXiv2024

NAVIX: Scaling MiniGrid Environments with JAX

As Deep Reinforcement Learning (Deep RL) research moves towards solving large-scale worlds, efficient environment simulations become crucial for rapid experimentation. However, most existing environments struggle to scale to high throughput, setting back meaningful progress. Interactions are typically computed on the CPU, limiting training speed and throughput, due to slower computation and communication overhead when distributing the task across multiple machines. Ultimately, Deep RL training is CPU-bound, and developing batched, fast, and scalable environments has become a frontier for progress. Among the most used Reinforcement Learning (RL) environments, MiniGrid is at the foundation of several studies on exploration, curriculum learning, representation learning, diversity, meta-learning, credit assignment, and language-conditioned RL, and still suffers from the limitations described above. In this work, we introduce NAVIX, a re-implementation of MiniGrid in JAX. NAVIX achieves over 200 000x speed improvements in batch mode, supporting up to 2048 agents in parallel on a single Nvidia A100 80 GB. This reduces experiment times from one week to 15 minutes, promoting faster design iterations and more scalable RL model development.

cs.LG↗

arXiv2023

A Survey of Temporal Credit Assignment in Deep Reinforcement Learning

The Credit Assignment Problem (CAP) refers to the longstanding challenge of Reinforcement Learning (RL) agents to associate actions with their long-term consequences. Solving the CAP is a crucial step towards the successful deployment of RL in the real world since most decision problems provide feedback that is noisy, delayed, and with little or no information about the causes. These conditions make it hard to distinguish serendipitous outcomes from those caused by informed decision-making. However, the mathematical nature of credit and the CAP remains poorly understood and defined. In this survey, we review the state of the art of Temporal Credit Assignment (CA) in deep RL. We propose a unifying formalism for credit that enables equitable comparisons of state-of-the-art algorithms and improves our understanding of the trade-offs between the various methods. We cast the CAP as the problem of learning the influence of an action over an outcome from a finite amount of experience. We discuss the challenges posed by delayed effects, transpositions, and a lack of action influence, and analyse how existing methods aim to address them. Finally, we survey the protocols to evaluate a credit assignment method and suggest ways to diagnose the sources of struggle for different methods. Overall, this survey provides an overview of the field for new-entry practitioners and researchers, it offers a coherent perspective for scholars looking to expedite the starting stages of a new study on the CAP, and it suggests potential directions for future research.

cs.LG↗

arXiv2023

A Markov Random Field model for Hypergraph-based Machine Learning

Understanding the data-generating process is essential for building machine learning models that generalise well while ensuring robustness and interpretability. This paper addresses the fundamental challenge of modelling the data generation processes on hypergraphs and explores how such models can inform the design of machine learning algorithms for hypergraph data. The key to our approach is the development of a hypergraph Markov random field that models the joint distribution of the node features and hyperedge features in a hypergraph through a multivariate Gaussian distribution whose covariance matrix is uniquely determined by the hypergraph structure. The proposed data-generating process provides a valuable inductive bias for various hypergraph machine learning tasks, thus enhancing the algorithm design. In this paper, we focus on two representative downstream tasks: structure inference and node classification. Accordingly, we introduce two novel frameworks: 1) an original hypergraph structure inference framework named HGSI, and 2) a novel learning framework entitled Hypergraph-MLP for node classification on hypergraphs. Empirical evaluation of the proposed frameworks demonstrates that: 1) HGSI outperforms existing hypergraph structure inference methods on both synthetic and real-world data; and 2) Hypergraph-MLP outperforms baselines in six hypergraph node classification benchmarks, at the same time promoting runtime efficiency and robustness against structural perturbations during inference.

cs.LG↗

arXiv2023

AGAR: Attention Graph-RNN for Adaptative Motion Prediction of Point Clouds of Deformable Objects

This paper focuses on motion prediction for point cloud sequences in the challenging case of deformable 3D objects, such as human body motion. First, we investigate the challenges caused by deformable shapes and complex motions present in this type of representation, with the ultimate goal of understanding the technical limitations of state-of-the-art models. From this understanding, we propose an improved architecture for point cloud prediction of deformable 3D objects. Specifically, to handle deformable shapes, we propose a graph-based approach that learns and exploits the spatial structure of point clouds to extract more representative features. Then we propose a module able to combine the learned features in an adaptative manner according to the point cloud movements. The proposed adaptative module controls the composition of local and global motions for each point, enabling the network to model complex motions in deformable 3D objects more effectively. We tested the proposed method on the following datasets: MNIST moving digits, the Mixamo human bodies motions, JPEG and CWIPC-SXR real-world dynamic bodies. Simulation results demonstrate that our method outperforms the current baseline methods given its improved ability to model complex movements as well as preserve point cloud shape. Furthermore, we demonstrate the generalizability of the proposed framework for dynamic feature learning, by testing the framework for action recognition on the MSRAction3D dataset and achieving results on-par with state-of-the-art methods

cs.CV↗

arXiv2023

Online Network Source Optimization with Graph-Kernel MAB

We propose Grab-UCB, a graph-kernel multi-arms bandit algorithm to learn online the optimal source placement in large scale networks, such that the reward obtained from a priori unknown network processes is maximized. The uncertainty calls for online learning, which suffers however from the curse of dimensionality. To achieve sample efficiency, we describe the network processes with an adaptive graph dictionary model, which typically leads to sparse spectral representations. This enables a data-efficient learning framework, whose learning rate scales with the dimension of the spectral representation model instead of the one of the network. We then propose Grab-UCB, an online sequential decision strategy that learns the parameters of the spectral representation while optimizing the action strategy. We derive the performance guarantees that depend on network parameters, which further influence the learning curve of the sequential decision strategy We introduce a computationally simplified solving method, Grab-arm-Light, an algorithm that walks along the edges of the polytope representing the objective function. Simulations results show that the proposed online learning algorithm outperforms baseline offline methods that typically separate the learning phase from the testing one. The results confirm the theoretical findings, and further highlight the gain of the proposed online learning strategy in terms of cumulative regret, sample efficiency and computational complexity.

cs.LG↗