arXiv subjects

Tiago da Silva

Publications and source records attributed to Tiago da Silva.

9 recordsLinked to original sources

arXiv2026

Particle GFlowNets: Rethinking Generative Marginalization Models

Generative Marginalization Models (MaMs) have been recently introduced as efficient neural sampling models for any-order autoregressive modelling of discrete distributions. By learning both the marginal and conditional probabilities of a persistent-block Gibbs sampler, MaMs enable fast posterior evaluation with a single neural network forward pass. While prior work has considered MaMs to be distinct from Generative Flow Networks (GFlowNets), a well-established paradigm for inference in discrete stochastic models, we show that they are equivalent. Then, we also extend MaMs' sampling strategy to non-autoregressive generative processes. In particular, we describe an automatic criterion for full-state rejuvenation of the Gibbs sampler, derived from the Gelman-Rubin statistic, which plays a key role in speeding up learning convergence. Our experiments show that our method, called Particle GFlowNets, markedly accelerates training in large combinatorial spaces.

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arXiv2026

Path-dependent Discrete Amortized Inference

We consider the problem of sampling compositional and discrete objects from a given unnormalized posterior distribution. Notably, recent studies have shown that this problem can be efficiently solved by learning a deterministic Markov Decision Process (MDP) that progressively builds each object in proportion to the posterior. In this work, however, we demonstrate that the Markovian assumption can both hamper signal propagation during training and catastrophically reduce the learned sampler's expressivity due to state aliasing. To address these issues, we propose lifting the MDP with a learnable latent dynamical system that allows the underlying policy to depend on the entire past trajectory---and not only on the current state. In view of this, we refer to the resulting method as path-dependent discrete amortized inference. Importantly, we provably extend existing learning algorithms for discrete amortized samplers to our setting. In experiments on standard benchmark problems, we also show that our approach often leads to faster learning convergence and improved state space exploration relatively to prior techniques.

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arXiv2026

Gaussian Sheaf Neural Networks

Graph Neural Networks (GNNs) have become the de facto standard for learning on relational data. While traditional GNNs' message passing is well suited for vector-valued node features, there are cases in which node features are better represented by probability distributions than real vectors. Concretely, when node features are Gaussians, characterized by a mean and a covariance matrix, naively concatenating their parameters into a single vector and applying standard message passing discards the geometric and algebraic structure that governs means and covariances. We propose Gaussian Sheaf Neural Networks (GSNNs), a principled framework that incorporates these inductive biases into graph-based learning. Building on the theory of cellular sheaves, we derive a new Laplacian operator that generalizes the sheaf Laplacian to this setting and preserves its key properties. We complement our theoretical contributions with experiments on synthetic and real-world data that illustrate the practical relevance of GSNNs.

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arXiv2026

Boosted GFlowNets: Improving Exploration via Sequential Learning

Generative Flow Networks (GFlowNets) are powerful samplers for compositional objects that, by design, sample proportionally to a given non-negative reward. Nonetheless, in practice, they often struggle to explore the reward landscape evenly: trajectories toward easy-to-reach regions dominate training, while hard-to-reach modes receive vanishing or uninformative gradients, leading to poor coverage of high-reward areas. We address this imbalance with Boosted GFlowNets, a method that sequentially trains an ensemble of GFlowNets, each optimizing a residual reward that compensates for the mass already captured by previous models. This residual principle reactivates learning signals in underexplored regions and, under mild assumptions, ensures a monotone non-degradation property: adding boosters cannot worsen the learned distribution and typically improves it. Empirically, Boosted GFlowNets achieve substantially better exploration and sample diversity on multimodal synthetic benchmarks and peptide design tasks, while preserving the stability and simplicity of standard trajectory-balance training.

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arXiv2026

Expert-Aided Causal Discovery of Ancestral Graphs

Causal discovery (CD) is an important component of many scientific applications, yet most techniques produce unreliable point estimates that often contradict expert knowledge. To mitigate this, recent research has focused on ex-ante incorporation of background knowledge into the CD process, typically under an unrealistic causal sufficiency assumption. When probing experts is costly (e.g., hidden behind expensive LLM APIs), however, ex-post model refinement that maximizes query utility is preferable. Also, when independent experts provide conflicting but better-than-random feedback, a principled aggregation method is required. In this context, we introduce the first CD algorithm that enables (i) distributional inference over ancestral graphs (AGs), which represent causal systems under latent confounding, and (ii) integration of both ex-ante and uncertain ex-post expert knowledge. Briefly, our method is a diversity-seeking reinforcement learning algorithm, termed Ancestral GFlowNet (AGFN), whose policy we iteratively refine based on a Bayesian model of the noisy expert feedback. Importantly, we prove convergence to the true AG given sufficiently accurate responses. Through validation on synthetic and realistic datasets using simulated humans and LLMs, we show AGFN is competitive with or superior to strong baselines in terms of structural Hamming distance and Bayesian Information Criterion.

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arXiv2026

Avoid What You Know: Divergent Trajectory Balance for GFlowNets

Generative Flow Networks (GFlowNets) are a flexible family of amortized samplers trained to generate discrete and compositional objects with probability proportional to a reward function. However, learning efficiency is constrained by the model's ability to rapidly explore diverse high-probability regions during training. To mitigate this issue, recent works have focused on incentivizing the exploration of unvisited and valuable states via curiosity-driven search and self-supervised random network distillation, which tend to waste samples on already well-approximated regions of the state space. In this context, we propose Adaptive Complementary Exploration (ACE), a principled algorithm for the effective exploration of novel and high-probability regions when learning GFlowNets. To achieve this, ACE introduces an exploration GFlowNet explicitly trained to search for high-reward states in regions underexplored by the canonical GFlowNet, which learns to sample from the target distribution. Through extensive experiments, we show that ACE significantly improves upon prior work in terms of approximation accuracy to the target distribution and discovery rate of diverse high-reward states.

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arXiv2024

Streaming Bayes GFlowNets

Bayes' rule naturally allows for inference refinement in a streaming fashion, without the need to recompute posteriors from scratch whenever new data arrives. In principle, Bayesian streaming is straightforward: we update our prior with the available data and use the resulting posterior as a prior when processing the next data chunk. In practice, however, this recipe entails i) approximating an intractable posterior at each time step; and ii) encapsulating results appropriately to allow for posterior propagation. For continuous state spaces, variational inference (VI) is particularly convenient due to its scalability and the tractability of variational posteriors. For discrete state spaces, however, state-of-the-art VI results in analytically intractable approximations that are ill-suited for streaming settings. To enable streaming Bayesian inference over discrete parameter spaces, we propose streaming Bayes GFlowNets (abbreviated as SB-GFlowNets) by leveraging the recently proposed GFlowNets -- a powerful class of amortized samplers for discrete compositional objects. Notably, SB-GFlowNet approximates the initial posterior using a standard GFlowNet and subsequently updates it using a tailored procedure that requires only the newly observed data. Our case studies in linear preference learning and phylogenetic inference showcase the effectiveness of SB-GFlowNets in sampling from an unnormalized posterior in a streaming setting. As expected, we also observe that SB-GFlowNets is significantly faster than repeatedly training a GFlowNet from scratch to sample from the full posterior.

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arXiv2024

On Divergence Measures for Training GFlowNets

Generative Flow Networks (GFlowNets) are amortized inference models designed to sample from unnormalized distributions over composable objects, with applications in generative modeling for tasks in fields such as causal discovery, NLP, and drug discovery. Traditionally, the training procedure for GFlowNets seeks to minimize the expected log-squared difference between a proposal (forward policy) and a target (backward policy) distribution, which enforces certain flow-matching conditions. While this training procedure is closely related to variational inference (VI), directly attempting standard Kullback-Leibler (KL) divergence minimization can lead to proven biased and potentially high-variance estimators. Therefore, we first review four divergence measures, namely, Renyi-$α$'s, Tsallis-$α$'s, reverse and forward KL's, and design statistically efficient estimators for their stochastic gradients in the context of training GFlowNets. Then, we verify that properly minimizing these divergences yields a provably correct and empirically effective training scheme, often leading to significantly faster convergence than previously proposed optimization. To achieve this, we design control variates based on the REINFORCE leave-one-out and score-matching estimators to reduce the variance of the learning objectives' gradients. Our work contributes by narrowing the gap between GFlowNets training and generalized variational approximations, paving the way for algorithmic ideas informed by the divergence minimization viewpoint.

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arXiv2024

Embarrassingly Parallel GFlowNets

GFlowNets are a promising alternative to MCMC sampling for discrete compositional random variables. Training GFlowNets requires repeated evaluations of the unnormalized target distribution or reward function. However, for large-scale posterior sampling, this may be prohibitive since it incurs traversing the data several times. Moreover, if the data are distributed across clients, employing standard GFlowNets leads to intensive client-server communication. To alleviate both these issues, we propose embarrassingly parallel GFlowNet (EP-GFlowNet). EP-GFlowNet is a provably correct divide-and-conquer method to sample from product distributions of the form $R(\cdot) \propto R_1(\cdot) ... R_N(\cdot)$ -- e.g., in parallel or federated Bayes, where each $R_n$ is a local posterior defined on a data partition. First, in parallel, we train a local GFlowNet targeting each $R_n$ and send the resulting models to the server. Then, the server learns a global GFlowNet by enforcing our newly proposed \emph{aggregating balance} condition, requiring a single communication step. Importantly, EP-GFlowNets can also be applied to multi-objective optimization and model reuse. Our experiments illustrate the EP-GFlowNets's effectiveness on many tasks, including parallel Bayesian phylogenetics, multi-objective multiset, sequence generation, and federated Bayesian structure learning.

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