Physics-informed neural networks (PINNs) use automatic differentiation to solve partial differential equations (PDEs) by penalizing the PDE in the loss function at a random set of points in the domain of interest. Here, we develop a Petrov-Galerkin version of PINNs based on the nonlinear approximation of deep neural networks (DNNs) by selecting the *trial space* to be the space of neural networks …

In reinforcement learning (RL) research, it is common to assume access to direct online interactions with the environment. However in many real-world applications, access to the environment is limited to a fixed offline dataset of logged experience. In such settings, standard RL algorithms have been shown to diverge or otherwise yield poor performance. Accordingly, recent work has suggested a …

Off-policy reinforcement learning aims to leverage experience collected from prior policies for sample-efficient learning. However, in practice, commonly used off-policy approximate dynamic programming methods based on Q-learning and actor-critic methods are highly sensitive to the data distribution, and can make only limited progress without collecting additional on-policy data. As a step towards …

We present a numerical framework for approximating unknown governing equations using observation data and deep neural networks (DNN). In particular, we propose to use residual network (ResNet) as the basic building block for equation approximation. We demonstrate that the ResNet block can be considered as a one-step method that is exact in temporal integration. We then present two multi-step …

In this paper, we aim to develop a simple and scalable reinforcement learning algorithm that uses standard supervised learning methods as subroutines. Our goal is an algorithm that utilizes only simple and convergent maximum likelihood loss functions, while also being able to leverage off-policy data. Our proposed approach, which we refer to as advantage-weighted regression (AWR), consists of two …

Despite the widespread usage of machine learning throughout organizations, there are some key principles that are commonly missed. In particular: 1) There are at least four main families for supervised learning: logical modeling methods, linear combination methods, case-based reasoning methods, and iterative summarization methods. 2) For many application domains, almost all machine learning …

A number of techniques have been proposed to explain a machine learning model's prediction by attributing it to the corresponding input features. Popular among these are techniques that apply the Shapley value method from cooperative game theory. While existing papers focus on the axiomatic motivation of Shapley values, and efficient techniques for computing them, they offer little justification …

When fitting black box supervised learning models (e.g., complex trees, neural networks, boosted trees, random forests, nearest neighbors, local kernel-weighted methods, etc.), visualizing the main effects of the individual predictor variables and their low-order interaction effects is often important, and partial dependence (PD) plots are the most popular approach for accomplishing this. However, …

Probabilistic time series forecasting involves estimating the distribution of future based on its history, which is essential for risk management in downstream decision-making. We propose a deep state space model for probabilistic time series forecasting whereby the non-linear emission model and transition model are parameterized by networks and the dependency is modeled by recurrent neural nets. …

Many practical applications of reinforcement learning constrain agents to learn from a fixed batch of data which has already been gathered, without offering further possibility for data collection. In this paper, we demonstrate that due to errors introduced by extrapolation, standard off-policy deep reinforcement learning algorithms, such as DQN and DDPG, are incapable of learning with data …

We propose a novel self-attention mechanism that can learn its optimal attention span. This allows us to extend significantly the maximum context size used in Transformer, while maintaining control over their memory footprint and computational time. We show the effectiveness of our approach on the task of character level language modeling, where we achieve state-of-the-art performances on text8 …

Recent work on model calibration found that a simple variant of Platt scaling, temperature scaling, is effective at calibrating modern neural networks across an array of classification tasks. However, when negative examples overwhelm the dataset, classifiers will often be biased to producing well-calibrated predictions for negative examples, but have trouble producing well-calibrated predictions …

The machine learning community and society at large have become increasingly concerned with discrimination and bias in data-driven decision making systems. This has led to a dramatic increase in academic and popular interest in algorithmic fairness. In this work, we focus on fairness in budget-constrained decision making, where the goal is to acquire information (features) one-by-one for each …

The numerical solution of partial differential equations (PDEs) is challenging because of the need to resolve spatiotemporal features over wide length- and timescales. Often, it is computationally intractable to resolve the finest features in the solution. The only recourse is to use approximate coarse-grained representations, which aim to accurately represent long-wavelength dynamics while …

We analyze the behavior of approximate Bayesian computation (ABC) when the model generating the simulated data differs from the actual data generating process; i.e., when the data simulator in ABC is misspecified. We demonstrate both theoretically and in simple, but practically relevant, examples that when the model is misspecified different versions of ABC can yield substantially different results. …

Given a data set D containing millions of data points and a data consumer who is willing to pay \$X to train a machine learning (ML) model over D, how should we distribute this \$X to each data point to reflect its "value"? In this paper, we define the "relative value of data" via the Shapley value, as it uniquely possesses properties with appealing real-world interpretations, such as fairness, …

The quality of the decisions made by a machine learning model depends on the data and the operating conditions during deployment. Often, operating conditions such as class distribution and misclassification costs have changed during the time since the model was trained and evaluated. When deploying a binary classifier that outputs scores, once we know the new class distribution and the new cost …

In this work, we aim to design a data marketplace; a robust real-time matching mechanism to efficiently buy and sell training data for Machine Learning tasks. While the monetization of data and pre-trained models is an essential focus of industry today, there does not exist a market mechanism to price training data and match buyers to sellers while still addressing the associated (computational …

It has been recently shown that the hidden variables of convolutional neural networks make for an efficient perceptual similarity metric that accurately predicts human judgment on relative image similarity assessment. First, we show that such learned perceptual similarity metrics (LPIPS) are susceptible to adversarial attacks that dramatically contradict human visual similarity judgment. While …

Deep Reinforcement Learning (DRL) algorithms for continuous action spaces are known to be brittle toward hyperparameters as well as \cut{being}sample inefficient. Soft Actor Critic (SAC) proposes an off-policy deep actor critic algorithm within the maximum entropy RL framework which offers greater stability and empirical gains. The choice of policy distribution, a factored Gaussian, is motivated …

As data becomes the fuel driving technological and economic growth, a fundamental challenge is how to quantify the value of data in algorithmic predictions and decisions. For example, in healthcare and consumer markets, it has been suggested that individuals should be compensated for the data that they generate, but it is not clear what is an equitable valuation for individual data. In this work, …

How can one perform Bayesian inference on stochastic simulators with intractable likelihoods? A recent approach is to learn the posterior from adaptively proposed simulations using neural network-based conditional density estimators. However, existing methods are limited to a narrow range of proposal distributions or require importance weighting that can limit performance in practice. Here we …

We clarify what fairness guarantees we can and cannot expect to follow from unconstrained machine learning. Specifically, we show that in many settings, unconstrained learning on its own implies group calibration, that is, the outcome variable is conditionally independent of group membership given the score. A lower bound confirms the optimality of our upper bound. Moreover, we prove that as the …

Variance reduction is crucial in stochastic estimation and optimization problems. Antithetic sampling reduces the variance of a Monte Carlo estimator by drawing correlated, rather than independent, samples. However, designing an effective correlation structure is challenging and application specific, thus limiting the practical applicability of these methods. In this paper, we propose a …

We identify a trade-off between robustness and accuracy that serves as a guiding principle in the design of defenses against adversarial examples. Although this problem has been widely studied empirically, much remains unknown concerning the theory underlying this trade-off. In this work, we decompose the prediction error for adversarial examples (robust error) as the sum of the natural …

Black box machine learning models are currently being used for high-stakes decision making throughout society, causing problems in healthcare, criminal justice and other domains. Some people hope that creating methods for explaining these black box models will alleviate some of the problems, but trying to explain black box models, rather than creating models that are interpretable in the first …

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 …

Explainable Artificial Intelligence (XAI)has received a great deal of attention recently. Explainability is being presented as a remedy for the distrust of complex and opaque models. Model agnostic methods such as LIME, SHAP, or Break Down promise instance-level interpretability for any complex machine learning model. But how faithful are these additive explanations? Can we rely on additive …

We introduce physics-informed neural networks – neural networks that are trained to solve supervised learning tasks while respecting any given laws of physics described by general nonlinear partial differential equations. In this work, we present our developments in the context of solving two main classes of problems: data-driven solution and data-driven discovery of partial differential …

Weighted model counting has recently been extended to weighted model integration, which can be used to solve hybrid probabilistic reasoning problems. Such problems involve both discrete and continuous probability distributions. We show how standard knowledge compilation techniques (to SDDs and d-DNNFs) apply to weighted model integration, and use it in two novel solvers, one exact and one …