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In this paper we introduce a variant of optimal transport adapted to the causal structure given by an underlying directed graph. Different graph structures lead to different specifications of the optimal transport problem. For instance, a fully connected graph yields standard optimal transport, a linear graph structure corresponds to adapted optimal transport, and an empty graph leads to a notion of optimal transport related to CO-OT, Gromov-Wasserstein distances and factored OT. We derive different characterizations of causal transport plans and introduce Wasserstein distances between causal models that respect the underlying graph structure. We show that average treatment effects are continuous with respect to causal Wasserstein distances and small perturbations of structural causal models lead to small deviations in causal Wasserstein distance. We also introduce an interpolation between causal models based on causal Wasserstein distance and compare it to standard Wasserstein interpolation.

With the advent of large datasets, offline reinforcement learning (RL) is a promising framework for learning good decision-making policies without the need to interact with the real environment. However, offline RL requires the dataset to be reward-annotated, which presents practical challenges when reward engineering is difficult or when obtaining reward annotations is labor-intensive. In this paper, we introduce Optimal Transport Reward labeling (OTR), an algorithm that assigns rewards to offline trajectories, with a few high-quality demonstrations. OTR's key idea is to use optimal transport to compute an optimal alignment between an unlabeled trajectory in the dataset and an expert demonstration to obtain a similarity measure that can be interpreted as a reward, which can then be used by an offline RL algorithm to learn the policy. OTR is easy to implement and computationally efficient. On D4RL benchmarks, we show that OTR with a single demonstration can consistently match the performance of offline RL with ground-truth rewards.

We study a class of interacting particle systems for implementing a marginal maximum likelihood estimation (MLE) procedure to optimize over the parameters of a latent variable model. To do so, we propose a continuous-time interacting particle system which can be seen as a Langevin diffusion over an extended state space, where the number of particles acts as the inverse temperature parameter in classical settings for optimisation. Using Langevin diffusions, we prove nonasymptotic concentration bounds for the optimisation error of the maximum marginal likelihood estimator in terms of the number of particles in the particle system, the number of iterations of the algorithm, and the step-size parameter for the time discretisation analysis.

Existing Optimal Transport (OT) methods mainly derive the optimal transport plan/matching under the criterion of transport cost/distance minimization, which may cause incorrect matching in some cases. In many applications, annotating a few matched keypoints across domains is reasonable or even effortless in annotation burden. It is valuable to investigate how to leverage the annotated keypoints to guide the correct matching in OT. In this paper, we propose a novel KeyPoint-Guided model by ReLation preservation (KPG-RL) that searches for the optimal matching (i.e., transport plan) guided by the keypoints in OT. To impose the keypoints in OT, first, we propose a mask-based constraint of the transport plan that preserves the matching of keypoint pairs. Second, we propose to preserve the relation of each data point to the keypoints to guide the matching. The proposed KPG-RL model can be solved by Sinkhorn's algorithm and is applicable even when distributions are supported in different spaces. We further utilize the relation preservation constraint in the Kantorovich Problem and Gromov-Wasserstein model to impose the guidance of keypoints in them. Meanwhile, the proposed KPG-RL model is extended to the partial OT setting. Moreover, we deduce the dual formulation of the KPG-RL model, which is solved using deep learning techniques. Based on the learned transport plan from dual KPG-RL, we propose a novel manifold barycentric projection to transport source data to the target domain. As applications, we apply the proposed KPG-RL model to the heterogeneous domain adaptation and image-to-image translation. Experiments verified the effectiveness of the proposed approach.

In applications of offline reinforcement learning to observational data, such as in healthcare or education, a general concern is that observed actions might be affected by unobserved factors, inducing confounding and biasing estimates derived under the assumption of a perfect Markov decision process (MDP) model. Here we tackle this by considering off-policy evaluation in a partially observed MDP (POMDP). Specifically, we consider estimating the value of a given target policy in a POMDP given trajectories with only partial state observations generated by a different and unknown policy that may depend on the unobserved state. We tackle two questions: what conditions allow us to identify the target policy value from the observed data and, given identification, how to best estimate it. To answer these, we extend the framework of proximal causal inference to our POMDP setting, providing a variety of settings where identification is made possible by the existence of so-called bridge functions. We then show how to construct semiparametrically efficient estimators in these settings. We term the resulting framework proximal reinforcement learning (PRL). We demonstrate the benefits of PRL in an extensive simulation study and on the problem of sepsis management.

Efficient and accurate estimation of multivariate empirical probability distributions is fundamental to the calculation of information-theoretic measures such as mutual information and transfer entropy. Common techniques include variations on histogram estimation which, whilst computationally efficient, are often unable to precisely capture the probability density of samples with high correlation, kurtosis or fine substructure, especially when sample sizes are small. Adaptive partitions, which adjust heuristically to the sample, can reduce the bias imparted from the geometry of the histogram itself, but these have commonly focused on the location, scale and granularity of the partition, the effects of which are limited for highly correlated distributions. In this paper, I reformulate the differential entropy estimator for the special case of an equiprobable histogram, using a k-d tree to partition the sample space into bins of equal probability mass. By doing so, I expose an implicit rotational orientation parameter, which is conjectured to be suboptimally specified in the typical marginal alignment. I propose that the optimal orientation minimises the variance of the bin volumes, and demonstrate that improved entropy estimates can be obtained by rotationally aligning the partition to the sample distribution accordingly. Such optimal partitions are observed to be more accurate than existing techniques in estimating entropies of correlated bivariate Gaussian distributions with known theoretical values, across varying sample sizes (99% CI).

Understanding dynamics in complex systems is challenging because there are many degrees of freedom, and those that are most important for describing events of interest are often not obvious. The leading eigenfunctions of the transition operator are useful for visualization, and they can provide an efficient basis for computing statistics such as the likelihood and average time of events (predictions). Here we develop inexact iterative linear algebra methods for computing these eigenfunctions (spectral estimation) and making predictions from a data set of short trajectories sampled at finite intervals. We demonstrate the methods on a low-dimensional model that facilitates visualization and a high-dimensional model of a biomolecular system. Implications for the prediction problem in reinforcement learning are discussed.

Several fundamental problems in science and engineering consist of global optimization tasks involving unknown high-dimensional (black-box) functions that map a set of controllable variables to the outcomes of an expensive experiment. Bayesian Optimization (BO) techniques are known to be effective in tackling global optimization problems using a relatively small number objective function evaluations, but their performance suffers when dealing with high-dimensional outputs. To overcome the major challenge of dimensionality, here we propose a deep learning framework for BO and sequential decision making based on bootstrapped ensembles of neural architectures with randomized priors. Using appropriate architecture choices, we show that the proposed framework can approximate functional relationships between design variables and quantities of interest, even in cases where the latter take values in high-dimensional vector spaces or even infinite-dimensional function spaces. In the context of BO, we augmented the proposed probabilistic surrogates with re-parameterized Monte Carlo approximations of multiple-point (parallel) acquisition functions, as well as methodological extensions for accommodating black-box constraints and multi-fidelity information sources. We test the proposed framework against state-of-the-art methods for BO and demonstrate superior performance across several challenging tasks with high-dimensional outputs, including a constrained optimization task involving shape optimization of rotor blades in turbo-machinery.

As soon as abstract mathematical computations were adapted to computation on digital computers, the problem of efficient representation, manipulation, and communication of the numerical values in those computations arose. Strongly related to the problem of numerical representation is the problem of quantization: in what manner should a set of continuous real-valued numbers be distributed over a fixed discrete set of numbers to minimize the number of bits required and also to maximize the accuracy of the attendant computations? This perennial problem of quantization is particularly relevant whenever memory and/or computational resources are severely restricted, and it has come to the forefront in recent years due to the remarkable performance of Neural Network models in computer vision, natural language processing, and related areas. Moving from floating-point representations to low-precision fixed integer values represented in four bits or less holds the potential to reduce the memory footprint and latency by a factor of 16x; and, in fact, reductions of 4x to 8x are often realized in practice in these applications. Thus, it is not surprising that quantization has emerged recently as an important and very active sub-area of research in the efficient implementation of computations associated with Neural Networks. In this article, we survey approaches to the problem of quantizing the numerical values in deep Neural Network computations, covering the advantages/disadvantages of current methods. With this survey and its organization, we hope to have presented a useful snapshot of the current research in quantization for Neural Networks and to have given an intelligent organization to ease the evaluation of future research in this area.

This paper aims to mitigate straggler effects in synchronous distributed learning for multi-agent reinforcement learning (MARL) problems. Stragglers arise frequently in a distributed learning system, due to the existence of various system disturbances such as slow-downs or failures of compute nodes and communication bottlenecks. To resolve this issue, we propose a coded distributed learning framework, which speeds up the training of MARL algorithms in the presence of stragglers, while maintaining the same accuracy as the centralized approach. As an illustration, a coded distributed version of the multi-agent deep deterministic policy gradient(MADDPG) algorithm is developed and evaluated. Different coding schemes, including maximum distance separable (MDS)code, random sparse code, replication-based code, and regular low density parity check (LDPC) code are also investigated. Simulations in several multi-robot problems demonstrate the promising performance of the proposed framework.