Deep learning has achieved remarkable success in diverse applications; however, its use in solving partial differential equations (PDEs) has emerged only recently. Here, we present an overview of physics-informed neural networks (PINNs), which embed a PDE into the loss of the neural network using automatic differentiation. The PINN algorithm is simple, and it can be applied to different types of …

Parametric stochastic simulators are ubiquitous in science, often featuring high-dimensional input parameters and/or an intractable likelihood. Performing Bayesian parameter inference in this context can be challenging. We present a neural simulation-based inference algorithm which simultaneously offers simulation efficiency and fast empirical posterior testability, which is unique among modern …

Parametric stochastic simulators are ubiquitous in science, often featuring high-dimensional input parameters and/or an intractable likelihood. Performing Bayesian parameter inference in this context can be challenging. We present a neural simulation-based inference algorithm which simultaneously offers simulation efficiency and fast empirical posterior testability, which is unique among modern …

Prototype-based methods use interpretable representations to address the black-box nature of deep learning models, in contrast to post-hoc explanation methods that only approximate such models. We propose the Neural Prototype Tree (ProtoTree), an intrinsically interpretable deep learning method for fine-grained image recognition. ProtoTree combines prototype learning with decision trees, and thus …

Image recognition with prototypes is considered an interpretable alternative for black box deep learning models. Classification depends on the extent to which a test image “looks like” a prototype. However, perceptual similarity for humans can be different from the similarity learned by the classification model. Hence, only visualising prototypes can be insufficient for a user to understand what a …

Data valuation arises as a non-trivial challenge in real-world use cases such as collaborative machine learning, federated learning, trusted data sharing, data marketplaces. The value of data is often associated with the learning performance (e.g., validation accuracy) of a model trained on the data, which introduces a close coupling between data valuation and validation. However, a validation …

Certifying the safety or robustness of neural networks against input uncertainties and adversarial attacks is an emerging challenge in the area of safe machine learning and control. To provide such a guarantee, one must be able to bound the output of neural networks when their input changes within a bounded set. In this paper, we propose a semidefinite programming (SDP) framework to address this …

We present high quality image synthesis results using diffusion probabilistic models, a class of latent variable models inspired by considerations from nonequilibrium thermodynamics. Our best results are obtained by training on a weighted variational bound designed according to a novel connection between diffusion probabilistic models and denoising score matching with Langevin dynamics, and our …

In this paper, we propose forward and backward stochastic differential equations (FBSDEs) based deep neural network (DNN) learning algorithms for the solution of high dimensional quasilinear parabolic partial differential equations (PDEs). The algorithms relies on a learning process by minimizing the path-wise difference of two discrete stochastic processes, which are defined by the time …

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 …

Shapley value is a classic notion from game theory, historically used to quantify the contributions of individuals within groups, and more recently applied to assign values to data points when training machine learning models. Despite its foundational role, a key limitation of the data Shapley framework is that it only provides valuations for points within a fixed data set. It does not account for …

Posterior inference with an intractable likelihood is becoming an increasingly common task in scientific domains which rely on sophisticated computer simulations. Typically, these forward models do not admit tractable densities forcing practitioners to rely on approximations. This work introduces a novel approach to address the intractability of the likelihood and the marginal model. We achieve …

We investigate the ability of popular flow models to capture tail-properties of a target density by studying the increasing triangular maps used in these flow methods acting on a tractable source density. We show that the density quantile functions of the source and target density provide a precise characterization of the slope of transformation required to capture tails in a target density. We …

We seek to learn models that we can interact with using high-level concepts: if the model did not think there was a bone spur in the x-ray, would it still predict severe arthritis? State-of-the-art models today do not typically support the manipulation of concepts like "the existence of bone spurs", as they are trained end-to-end to go directly from raw input (e.g., pixels) to output (e.g., …

Game-theoretic formulations of feature importance have become popular as a way to

Decision tree optimization is notoriously difficult from a computational perspective but essential for the field of interpretable machine learning. Despite efforts over the past 40 years, only recently have optimization breakthroughs been made that have allowed practical algorithms to find optimal decision trees. These new techniques have the potential to trigger a paradigm shift, where, it is …

Incremental gradient (IG) methods, such as stochastic gradient descent and its variants are commonly used for large scale optimization in machine learning. Despite the sustained effort to make IG methods more data-efficient, it remains an open question how to select a training data subset that can theoretically and practically perform on par with the full dataset. Here we develop CRAIG, a method …

Convex relaxations have emerged as a promising approach for verifying desirable properties of neural networks like robustness to adversarial perturbations. Widely used Linear Programming (LP) relaxations only work well when networks are trained to facilitate verification. This precludes applications that involve verification-agnostic networks, i.e., networks not specially trained for verification. …

Understanding the inner workings of complex machine learning models is a long-standing problem and most recent research has focused on local interpretability. To assess the role of individual input features in a global sense, we explore the perspective of defining feature importance through the predictive power associated with each feature. We introduce two notions of predictive power (model-based …

To date, there has been no formal study of the statistical cost of interpretability in machine learning. As such, the discourse around potential trade-offs is often informal and misconceptions abound. In this work, we aim to initiate a formal study of these trade-offs. A seemingly insurmountable roadblock is the lack of any agreed upon definition of interpretability. Instead, we propose a shift in …

Decision lists are one of the most easily explainable machine learning models. Given the renewed emphasis on explainable machine learning decisions, this machine learning model is increasingly attractive, combining small size and clear explainability. In this paper, we show for the first time how to construct optimal "perfect" decision lists which are perfectly accurate on the training data, and …

The classical development of neural networks has primarily focused on learning mappings between finite-dimensional Euclidean spaces. Recently, this has been generalized to neural operators that learn mappings between function spaces. For partial differential equations (PDEs), neural operators directly learn the mapping from any functional parametric dependence to the solution. Thus, they learn an …

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 …

Deep models, while being extremely flexible and accurate, are surprisingly vulnerable to "small, imperceptible" perturbations known as adversarial attacks. While the majority of existing attacks focus on measuring perturbations under the $\ell_p$ metric, Wasserstein distance, which takes geometry in pixel space into account, has long been known to be a suitable metric for measuring image quality …

Physics-informed neural networks (PINNs) have lately received great attention thanks to their flexibility in tackling a wide range of forward and inverse problems involving partial differential equations. However, despite their noticeable empirical success, little is known about how such constrained neural networks behave during their training via gradient descent. More importantly, even less is …

Probabilistic classifiers output a probability distribution on target classes rather than just a class prediction. Besides providing a clear separation of prediction and decision making, the main advantage of probabilistic models is their ability to represent uncertainty about predictions. In safety-critical applications, it is pivotal for a model to possess an adequate sense of uncertainty, which …

Risk scores are simple classification models that let users make quick risk predictions by adding and subtracting a few small numbers. These models are widely used in medicine and criminal justice, but are difficult to learn from data because they need to be calibrated, sparse, use small integer coefficients, and obey application-specific constraints. In this paper, we introduce a machine learning …

Scoring systems are classification models that make predictions using a sparse linear combination of variables with integer coefficients. Such systems are frequently used in medicine because they are interpretable; that is, they only require users to add, subtract and multiply a few meaningful numbers in order to make a prediction. See, for instance, these commonly used scoring systems: (Gage et …

Simulation-based inference (SBI) methods typically require fully observed data to infer parameters of models with intractable likelihood functions. However, datasets often contain missing values due to incomplete observations, data corruptions (common in astrophysics), or instrument limitations (e.g., in high-energy physics applications). In such scenarios, missing data must be imputed before …