Marcello Massimo Negri

Marcello Massimo Negri, F. Arend Torres, Volker Roth

Studying conditional independence among many variables with few observations is a challenging task. Gaussian Graphical Models (GGMs) tackle this problem by encouraging sparsity in the precision matrix through $l_q$ regularization with $q\leq1$. However, most GMMs rely on the $l_1$ norm because the objective is highly non-convex for sub-$l_1$ pseudo-norms. In the frequentist formulation, the $l_1$ norm relaxation provides the solution path as a function of the shrinkage parameter $λ$. In the Bayesian formulation, sparsity is instead encouraged through a Laplace prior, but posterior inference for different $λ$ requires repeated runs of expensive Gibbs samplers. Here we propose a general framework for variational inference with matrix-variate Normalizing Flow in GGMs, which unifies the benefits of frequentist and Bayesian frameworks. As a key improvement on previous work, we train with one flow a continuum of sparse regression models jointly for all regularization parameters $λ$ and all $l_q$ norms, including non-convex sub-$l_1$ pseudo-norms. Within one model we thus have access to (i) the evolution of the posterior for any $λ$ and any $l_q$ (pseudo-) norm, (ii) the marginal log-likelihood for model selection, and (iii) the frequentist solution paths through simulated annealing in the MAP limit.

Fabricio Arend Torres, Marcello Massimo Negri, Monika Nagy-Huber et al.

Physics-informed Neural Networks (PINNs) have recently emerged as a principled way to include prior physical knowledge in form of partial differential equations (PDEs) into neural networks. Although PINNs are generally viewed as mesh-free, current approaches still rely on collocation points within a bounded region, even in settings with spatially sparse signals. Furthermore, if the boundaries are not known, the selection of such a region is difficult and often results in a large proportion of collocation points being selected in areas of low relevance. To resolve this severe drawback of current methods, we present a mesh-free and adaptive approach termed particle-density PINN (pdPINN), which is inspired by the microscopic viewpoint of fluid dynamics. The method is based on the Eulerian formulation and, different from classical mesh-free method, does not require the introduction of Lagrangian updates. We propose to sample directly from the distribution over the particle positions, eliminating the need to introduce boundaries while adaptively focusing on the most relevant regions. This is achieved by interpreting a non-negative physical quantity (such as the density or temperature) as an unnormalized probability distribution from which we sample with dynamic Monte Carlo methods. The proposed method leads to higher sample efficiency and improved performance of PINNs. These advantages are demonstrated on various experiments based on the continuity equations, Fokker-Planck equations, and the heat equation.

Marcello Massimo Negri, Jonathan Aellen, Manuel Jahn et al.

Current density modeling approaches suffer from at least one of the following shortcomings: expensive training, slow inference, approximate likelihood, mode collapse or architectural constraints like bijective mappings. We propose a simple yet powerful framework that overcomes these limitations altogether. We define our model $q_θ(x)$ through a parametric distribution $q(x|w)$ with latent parameters $w$. Instead of directly optimizing the latent variables $w$, our idea is to marginalize them out by sampling $w$ from a learnable distribution $q_θ(w)$, hence the name Marginal Flow. In order to evaluate the learned density $q_θ(x)$ or to sample from it, we only need to draw samples from $q_θ(w)$, which makes both operations efficient. The proposed model allows for exact density evaluation and is orders of magnitude faster than competing models both at training and inference. Furthermore, Marginal Flow is a flexible framework: it does not impose any restrictions on the neural network architecture, it enables learning distributions on lower-dimensional manifolds (either known or to be learned), it can be trained efficiently with any objective (e.g. forward and reverse KL divergence), and it easily handles multi-modal targets. We evaluate Marginal Flow extensively on various tasks including synthetic datasets, simulation-based inference, distributions on positive definite matrices and manifold learning in latent spaces of images.

Shijian Xu, Marcello Massimo Negri, Volker Roth

Deep learning has achieved remarkable success across many domains, but it has also created a growing demand for interpretability in model predictions. Although many explainable machine learning methods have been proposed, post-hoc explanations lack guaranteed fidelity and are sensitive to hyperparameter choices, highlighting the appeal of inherently interpretable models. For example, linear regression provides clear feature effects through its coefficients. However, such models are often outperformed by more complex neural networks (NNs) that usually lack inherent interpretability. To address this dilemma, we introduce NIMO, a framework that combines inherent interpretability with the expressive power of neural networks. Building on the simple linear regression, NIMO is able to provide flexible and intelligible feature effects. Relevantly, we develop an optimization method based on parameter elimination, that allows for optimizing the NN parameters and linear coefficients effectively and efficiently. By relying on adaptive ridge regression we can easily incorporate sparsity as well. We show empirically that our model can provide faithful and intelligible feature effects while maintaining good predictive performance.

Marcello Massimo Negri, Jonathan Aellen, Volker Roth

Normalizing Flows (NFs) are powerful and efficient models for density estimation. When modeling densities on manifolds, NFs can be generalized to injective flows but the Jacobian determinant becomes computationally prohibitive. Current approaches either consider bounds on the log-likelihood or rely on some approximations of the Jacobian determinant. In contrast, we propose injective flows for star-like manifolds and show that for such manifolds we can compute the Jacobian determinant exactly and efficiently, with the same cost as NFs. This aspect is particularly relevant for variational inference settings, where no samples are available and only some unnormalized target is known. Among many, we showcase the relevance of modeling densities on star-like manifolds in two settings. Firstly, we introduce a novel Objective Bayesian approach for penalized likelihood models by interpreting level-sets of the penalty as star-like manifolds. Secondly, we consider probabilistic mixing models and introduce a general method for variational inference by defining the posterior of mixture weights on the probability simplex.

F. Arend Torres, Marcello Massimo Negri, Marco Inversi et al.

We introduce Lagrangian Flow Networks (LFlows) for modeling fluid densities and velocities continuously in space and time. By construction, the proposed LFlows satisfy the continuity equation, a PDE describing mass conservation in its differentiable form. Our model is based on the insight that solutions to the continuity equation can be expressed as time-dependent density transformations via differentiable and invertible maps. This follows from classical theory of the existence and uniqueness of Lagrangian flows for smooth vector fields. Hence, we model fluid densities by transforming a base density with parameterized diffeomorphisms conditioned on time. The key benefit compared to methods relying on numerical ODE solvers or PINNs is that the analytic expression of the velocity is always consistent with changes in density. Furthermore, we require neither expensive numerical solvers, nor additional penalties to enforce the PDE. LFlows show higher predictive accuracy in density modeling tasks compared to competing models in 2D and 3D, while being computationally efficient. As a real-world application, we model bird migration based on sparse weather radar measurements.