Recent advances in probabilistic modelling have led to a large number of simulation-based inference algorithms which do not require numerical evaluation of likelihoods. However, a public benchmark with appropriate performance metrics for such 'likelihood-free' algorithms has been lacking. This has made it difficult to compare algorithms and identify their strengths and weaknesses. We set out to …

We introduce Sequential Neural Posterior Score Estimation (SNPSE) and Sequential Neural Likelihood Score Estimation (SNLSE), two new score-based methods for Bayesian inference in simulator-based models. Our methods, inspired by the success of score-based methods in generative modelling, leverage conditional score-based diffusion models to generate samples from the posterior distribution of …

We introduce a new generative model where samples are produced via Langevin dynamics using gradients of the data distribution estimated with score matching. Because gradients can be ill-defined and hard to estimate when the data resides on low-dimensional manifolds, we perturb the data with different levels of Gaussian noise, and jointly estimate the corresponding scores, i.e., the vector fields …

Creating noise from data is easy; creating data from noise is generative modeling. We present a stochastic differential equation (SDE) that smoothly transforms a complex data distribution to a known prior distribution by slowly injecting noise, and a corresponding reverse-time SDE that transforms the prior distribution back into the data distribution by slowly removing the noise. Crucially, the …

Many domains of science have developed complex simulations to describe phenomena of interest. While these simulations provide high-fidelity models, they are poorly suited for inference and lead to challenging inverse problems. We review the rapidly developing field of simulation-based inference and identify the forces giving additional momentum to the field. Finally, we describe how the frontier …

Scientists and engineers employ stochastic numerical simulators to model empirically observed phenomena. In contrast to purely statistical models, simulators express scientific principles that provide powerful inductive biases, improve generalization to new data or scenarios and allow for fewer, more interpretable and domain-relevant parameters. Despite these advantages, tuning a simulator’s …

The classical development of neural networks has primarily focused on learning mappings between finite dimensional Euclidean spaces or finite sets. We propose a generalization of neural networks to learn operators, termed neural operators, that map between infinite dimensional function spaces. We formulate the neural operator as a composition of linear integral operators and nonlinear activation …

It is widely known that neural networks (NNs) are universal approximators of continuous functions. However, a less known but powerful result is that a NN with a single hidden layer can accurately approximate any nonlinear continuous operator. This universal approximation theorem of operators is suggestive of the structure and potential of deep neural networks (DNNs) in learning continuous …

Operator learning trains a neural network to map functions to functions. An ideal operator learning framework should be mesh-free in the sense that the training does not require a particular choice of discretization for the input functions, allows for the input and output functions to be on different domains, and is able to have different grids between samples. We propose a mesh-free neural …

Influence diagnostics such as influence functions and approximate maximum influence perturbations are popular in machine learning and in AI domain applications. Influence diagnostics are powerful statistical tools to identify influential datapoints or subsets of datapoints. We establish finite-sample statistical bounds, as well as computational complexity bounds, for influence functions and …

Influence diagnostics such as influence functions and approximate maximum influence perturbations are popular in machine learning and in AI domain applications. Influence diagnostics are powerful statistical tools to identify influential datapoints or subsets of datapoints. We establish finite-sample statistical bounds, as well as computational complexity bounds, for influence functions and …

Optimization algorithms that leverage gradient covariance information, such as variants of natural gradient descent (Amari, 1998), offer the prospect of yielding more effective descent directions. For models with many parameters, the covari- ance matrix they are based on becomes gigantic, making them inapplicable in their original form. This has motivated research into both simple diagonal …

{KFAC,EKFAC,Diagonal,Implicit} Fisher Matrices and finite width NTKs in PyTorch

When trying to gain better visibility into a machine learning model in order to understand and mitigate the associated risks, a potentially valuable source of evidence is: which training examples most contribute to a given behavior? Influence functions aim to answer a counterfactual: how would the model's parameters (and hence its outputs) change if a given sequence were added to the training set? …

Introducing concepts, theory, and applications, Robust Statistics is accessible to a broad audience, avoiding allusions to high-powered mathematics while emphasizing ideas, heuristics, and background. The text covers the approach based on the influence function (the effect of an outlier on an estimater, for example) and related notions such as the breakdown point. It also treats the …

How can we explain the predictions of a black-box model? In this paper, we use influence functions — a classic technique from robust statistics — to trace a model’s prediction through the learning algorithm and back to its training data, thereby identifying training points most responsible for a given prediction. To scale up influence functions to modern machine learning settings, we develop a …

We propose an efficient method for approximating natural gradient descent in neural networks which we call Kronecker-factored Approximate Curvature (K-FAC). K-FAC is based on an efficiently invertible approximation of a neural network’s Fisher information matrix which is neither diagonal nor low-rank, and in some cases is completely non-sparse. It is derived by approximating various large blocks …

We introduce a method called TracIn that computes the influence of a training example on a prediction made by the model. The idea is to trace how the loss on the test point changes during the training process whenever the training example of interest was utilized. We provide a scalable implementation of TracIn via: (a) a first-order gradient approximation to the exact computation, (b) saved …

We address efficient calculation of influence functions for tracking predictions back to the training data. We propose and analyze a new approach to speeding up the inverse Hessian calculation based on Arnoldi iteration. With this improvement, we achieve, to the best of our knowledge, the first successful implementation of influence functions that scales to full-size (language and vision) …

pyDVL collects algorithms for Data Valuation and Influence Function computation.

Recently, operator learning, or learning mappings between infinite-dimensional function spaces, has garnered significant attention, notably in relation to learning partial differential equations from data. Conceptually clear when outlined on paper, neural operators necessitate discretization in the transition to computer implementations. This step can compromise their integrity, often causing them …

Although very successfully used in conventional machine learning, convolution based neural network architectures -- believed to be inconsistent in function space -- have been largely ignored in the context of learning solution operators of PDEs. Here, we present novel adaptations for convolutional neural networks to demonstrate that they are indeed able to process functions as inputs and outputs. …

The purpose of this paper is to investigate neural network capability systematically. The main results are: 1) every Tauber-Wiener function is qualified as an activation function in the hidden layer of a three-layered neural network; 2) for a continuous function to be a Tauber-Wiener function, the necessary and sufficient condition is that it is not a polynomial; 3) the capability of approximating …

Flow-based generative models are composed of invertible transformations between two random variables of the same dimension. Therefore, flow-based models cannot be adequately trained if the dimension of the data distribution does not match that of the underlying target distribution. In this paper, we propose SoftFlow, a probabilistic framework for training normalizing flows on manifolds. To …

Normalizing flows—a popular class of deep generative models—often fail to represent extreme phenomena observed in real-world processes. In particular, existing normalizing flow architectures struggle to model multivariate extremes, characterized by heavy-tailed marginal distributions and asymmetric tail dependence among variables. In light of this shortcoming, we propose COMET (COpula Multivariate …

Probabilistic Circuits (PCs) are a unified framework for tractable probabilistic models that support efficient computation of various probabilistic queries (e.g., marginal probabilities). One key challenge is to scale PCs to model large and high-dimensional real-world datasets: we observe that as the number of parameters in PCs increases, their performance immediately plateaus. This phenomenon …

We introduce Joint Probability Trees (JPT), a novel approach that makes learning of and reasoning about joint probability distributions tractable for practical applications. JPTs support both symbolic and subsymbolic variables in a single hybrid model, and they do not rely on prior knowledge about variable dependencies or families of distributions. JPT representations build on tree structures that …

We introduce a new paradigm for generative modeling built on Continuous Normalizing Flows (CNFs), allowing us to train CNFs at unprecedented scale. Specifically, we present the notion of Flow Matching (FM), a simulation-free approach for training CNFs based on regressing vector fields of fixed conditional probability paths. Flow Matching is compatible with a general family of Gaussian probability …

Bayesian inference usually requires running potentially costly inference procedures separately for every new observation. In contrast, the idea of amortized Bayesian inference is to initially invest computational cost in training an inference network on simulated data, which can subsequently be used to rapidly perform inference (i.e., to return estimates of posterior distributions) for new …

Deep neural networks are highly expressive models that have recently achieved state of the art performance on speech and visual recognition tasks. While their expressiveness is the reason they succeed, it also causes them to learn uninterpretable solutions that could have counter-intuitive properties. In this paper we report two such properties. First, we find that there is no distinction between …