Giulia Luise

Brandon Amos, Samuel Cohen, Giulia Luise et al.

We study the use of amortized optimization to predict optimal transport (OT) maps from the input measures, which we call Meta OT. This helps repeatedly solve similar OT problems between different measures by leveraging the knowledge and information present from past problems to rapidly predict and solve new problems. Otherwise, standard methods ignore the knowledge of the past solutions and suboptimally re-solve each problem from scratch. We instantiate Meta OT models in discrete and continuous settings between grayscale images, spherical data, classification labels, and color palettes and use them to improve the computational time of standard OT solvers. Our source code is available at http://github.com/facebookresearch/meta-ot

Francesco Di Giovanni, Lorenzo Giusti, Federico Barbero et al.

Message Passing Neural Networks (MPNNs) are instances of Graph Neural Networks that leverage the graph to send messages over the edges. This inductive bias leads to a phenomenon known as over-squashing, where a node feature is insensitive to information contained at distant nodes. Despite recent methods introduced to mitigate this issue, an understanding of the causes for over-squashing and of possible solutions are lacking. In this theoretical work, we prove that: (i) Neural network width can mitigate over-squashing, but at the cost of making the whole network more sensitive; (ii) Conversely, depth cannot help mitigate over-squashing: increasing the number of layers leads to over-squashing being dominated by vanishing gradients; (iii) The graph topology plays the greatest role, since over-squashing occurs between nodes at high commute (access) time. Our analysis provides a unified framework to study different recent methods introduced to cope with over-squashing and serves as a justification for a class of methods that fall under graph rewiring.

Ruohan Wang, Marco Ciccone, Giulia Luise et al.

A continual learning (CL) algorithm learns from a non-stationary data stream. The non-stationarity is modeled by some schedule that determines how data is presented over time. Most current methods make strong assumptions on the schedule and have unpredictable performance when such requirements are not met. A key challenge in CL is thus to design methods robust against arbitrary schedules over the same underlying data, since in real-world scenarios schedules are often unknown and dynamic. In this work, we introduce the notion of schedule-robustness for CL and a novel approach satisfying this desirable property in the challenging online class-incremental setting. We also present a new perspective on CL, as the process of learning a schedule-robust predictor, followed by adapting the predictor using only replay data. Empirically, we demonstrate that our approach outperforms existing methods on CL benchmarks for image classification by a large margin.

Asen Nachkov, Luchen Li, Giulia Luise et al.

Efficient exploration in complex environments remains a major challenge for reinforcement learning (RL). Compared to previous Thompson sampling-inspired mechanisms that enable temporally extended exploration, i.e., deep exploration, we focus on deep exploration in distributional RL. We develop here a general purpose approach, Bag of Policies (BoP), that can be built on top of any return distribution estimator by maintaining a population of its copies. BoP consists of an ensemble of multiple heads that are updated independently. During training, each episode is controlled by only one of the heads and the collected state-action pairs are used to update all heads off-policy, leading to distinct learning signals for each head which diversify learning and behaviour. To test whether optimistic ensemble method can improve on distributional RL as did on scalar RL, by e.g. Bootstrapped DQN, we implement the BoP approach with a population of distributional actor-critics using Bayesian Distributional Policy Gradients (BDPG). The population thus approximates a posterior distribution of return distributions along with a posterior distribution of policies. Another benefit of building upon BDPG is that it allows to analyze global posterior uncertainty along with local curiosity bonus simultaneously for exploration. As BDPG is already an optimistic method, this pairing helps to investigate if optimism is accumulatable in distributional RL. Overall BoP results in greater robustness and speed during learning as demonstrated by our experimental results on ALE Atari games.

Giulia Luise, Chin-Wei Huang, Thijs Vogels et al.

Density Functional Theory (DFT) is the most widely used electronic structure method for predicting the properties of molecules and materials. Although DFT is, in principle, an exact reformulation of the Schrödinger equation, practical applications rely on approximations to the unknown exchange-correlation (XC) functional. Most existing XC functionals are constructed using a limited set of increasingly complex, hand-crafted features that improve accuracy at the expense of computational efficiency. Yet, no current approximation achieves the accuracy and generality for predictive modeling of laboratory experiments at chemical accuracy -- typically defined as errors below 1 kcal/mol. In this work, we present Skala, a modern deep learning-based XC functional that bypasses expensive hand-designed features by learning representations directly from data. Skala achieves chemical accuracy for atomization energies of small molecules while retaining the computational efficiency typical of semi-local DFT. This performance is enabled by training on an unprecedented volume of high-accuracy reference data generated using computationally intensive wavefunction-based methods. Notably, Skala systematically improves with additional training data covering diverse chemistry. By incorporating a modest amount of additional high-accuracy data tailored to chemistry beyond atomization energies, Skala achieves accuracy competitive with the best-performing hybrid functionals across general main group chemistry, at the cost of semi-local DFT. As the training dataset continues to expand, Skala is poised to further enhance the predictive power of first-principles simulations.

Francesco Di Giovanni, Giulia Luise, Michael Bronstein

Graph embeddings, wherein the nodes of the graph are represented by points in a continuous space, are used in a broad range of Graph ML applications. The quality of such embeddings crucially depends on whether the geometry of the space matches that of the graph. Euclidean spaces are often a poor choice for many types of real-world graphs, where hierarchical structure and a power-law degree distribution are linked to negative curvature. In this regard, it has recently been shown that hyperbolic spaces and more general manifolds, such as products of constant-curvature spaces and matrix manifolds, are advantageous to approximately match nodes pairwise distances. However, all these classes of manifolds are homogeneous, implying that the curvature distribution is the same at each point, making them unsuited to match the local curvature (and related structural properties) of the graph. In this paper, we study graph embeddings in a broader class of heterogeneous rotationally-symmetric manifolds. By adding a single extra radial dimension to any given existing homogeneous model, we can both account for heterogeneous curvature distributions on graphs and pairwise distances. We evaluate our approach on reconstruction tasks on synthetic and real datasets and show its potential in better preservation of high-order structures and heterogeneous random graphs generation.

Paul Festor, Giulia Luise, Matthieu Komorowski et al.

Reinforcement Learning (RL) is emerging as tool for tackling complex control and decision-making problems. However, in high-risk environments such as healthcare, manufacturing, automotive or aerospace, it is often challenging to bridge the gap between an apparently optimal policy learnt by an agent and its real-world deployment, due to the uncertainties and risk associated with it. Broadly speaking RL agents face two kinds of uncertainty, 1. aleatoric uncertainty, which reflects randomness or noise in the dynamics of the world, and 2. epistemic uncertainty, which reflects the bounded knowledge of the agent due to model limitations and finite amount of information/data the agent has acquired about the world. These two types of uncertainty carry fundamentally different implications for the evaluation of performance and the level of risk or trust. Yet these aleatoric and epistemic uncertainties are generally confounded as standard and even distributional RL is agnostic to this difference. Here we propose how a distributional approach (UA-DQN) can be recast to render uncertainties by decomposing the net effects of each uncertainty. We demonstrate the operation of this method in grid world examples to build intuition and then show a proof of concept application for an RL agent operating as a clinical decision support system in critical care

Giulia Luise, Massimiliano Pontil, Carlo Ciliberto

The Generative Adversarial Networks (GAN) framework is a well-established paradigm for probability matching and realistic sample generation. While recent attention has been devoted to studying the theoretical properties of such models, a full theoretical understanding of the main building blocks is still missing. Focusing on generative models with Optimal Transport metrics as discriminators, in this work we study how the interplay between the latent distribution and the complexity of the pushforward map (generator) affects performance, from both statistical and modelling perspectives. Motivated by our analysis, we advocate learning the latent distribution as well as the pushforward map within the GAN paradigm. We prove that this can lead to significant advantages in terms of sample complexity.

Samuel Cohen, Giulia Luise, Alexander Terenin et al.

Dynamic time warping (DTW) is a useful method for aligning, comparing and combining time series, but it requires them to live in comparable spaces. In this work, we consider a setting in which time series live on different spaces without a sensible ground metric, causing DTW to become ill-defined. To alleviate this, we propose Gromov dynamic time warping (GDTW), a distance between time series on potentially incomparable spaces that avoids the comparability requirement by instead considering intra-relational geometry. We demonstrate its effectiveness at aligning, combining and comparing time series living on incomparable spaces. We further propose a smoothed version of GDTW as a differentiable loss and assess its properties in a variety of settings, including barycentric averaging, generative modeling and imitation learning.

Anna Korba, Adil Salim, Michael Arbel et al.

We study the Stein Variational Gradient Descent (SVGD) algorithm, which optimises a set of particles to approximate a target probability distribution $π\propto e^{-V}$ on $\mathbb{R}^d$. In the population limit, SVGD performs gradient descent in the space of probability distributions on the KL divergence with respect to $π$, where the gradient is smoothed through a kernel integral operator. In this paper, we provide a novel finite time analysis for the SVGD algorithm. We provide a descent lemma establishing that the algorithm decreases the objective at each iteration, and rates of convergence for the average Stein Fisher divergence (also referred to as Kernel Stein Discrepancy). We also provide a convergence result of the finite particle system corresponding to the practical implementation of SVGD to its population version.

Adil Salim, Anna Korba, Giulia Luise

Wasserstein gradient flows are continuous time dynamics that define curves of steepest descent to minimize an objective function over the space of probability measures (i.e., the Wasserstein space). This objective is typically a divergence w.r.t. a fixed target distribution. In recent years, these continuous time dynamics have been used to study the convergence of machine learning algorithms aiming at approximating a probability distribution. However, the discrete-time behavior of these algorithms might differ from the continuous time dynamics. Besides, although discretized gradient flows have been proposed in the literature, little is known about their minimization power. In this work, we propose a Forward Backward (FB) discretization scheme that can tackle the case where the objective function is the sum of a smooth and a nonsmooth geodesically convex terms. Using techniques from convex optimization and optimal transport, we analyze the FB scheme as a minimization algorithm on the Wasserstein space. More precisely, we show under mild assumptions that the FB scheme has convergence guarantees similar to the proximal gradient algorithm in Euclidean spaces.

Giulia Luise, Saverio Salzo, Massimiliano Pontil et al.

We present a novel algorithm to estimate the barycenter of arbitrary probability distributions with respect to the Sinkhorn divergence. Based on a Frank-Wolfe optimization strategy, our approach proceeds by populating the support of the barycenter incrementally, without requiring any pre-allocation. We consider discrete as well as continuous distributions, proving convergence rates of the proposed algorithm in both settings. Key elements of our analysis are a new result showing that the Sinkhorn divergence on compact domains has Lipschitz continuous gradient with respect to the Total Variation and a characterization of the sample complexity of Sinkhorn potentials. Experiments validate the effectiveness of our method in practice.

Giulia Luise, Dimitris Stamos, Massimiliano Pontil et al.

We study the interplay between surrogate methods for structured prediction and techniques from multitask learning designed to leverage relationships between surrogate outputs. We propose an efficient algorithm based on trace norm regularization which, differently from previous methods, does not require explicit knowledge of the coding/decoding functions of the surrogate framework. As a result, our algorithm can be applied to the broad class of problems in which the surrogate space is large or even infinite dimensional. We study excess risk bounds for trace norm regularized structured prediction, implying the consistency and learning rates for our estimator. We also identify relevant regimes in which our approach can enjoy better generalization performance than previous methods. Numerical experiments on ranking problems indicate that enforcing low-rank relations among surrogate outputs may indeed provide a significant advantage in practice.

Giulia Luise, Alessandro Rudi, Massimiliano Pontil et al.

Applications of optimal transport have recently gained remarkable attention thanks to the computational advantages of entropic regularization. However, in most situations the Sinkhorn approximation of the Wasserstein distance is replaced by a regularized version that is less accurate but easy to differentiate. In this work we characterize the differential properties of the original Sinkhorn distance, proving that it enjoys the same smoothness as its regularized version and we explicitly provide an efficient algorithm to compute its gradient. We show that this result benefits both theory and applications: on one hand, high order smoothness confers statistical guarantees to learning with Wasserstein approximations. On the other hand, the gradient formula allows us to efficiently solve learning and optimization problems in practice. Promising preliminary experiments complement our analysis.