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Physics-informed neural networks (PINNs) have proven a suitable mathematical scaffold for solving inverse ordinary (ODE) and partial differential equations (PDE). Typical inverse PINNs are formulated as soft-constrained multi-objective optimization problems with several hyperparameters. In this work, we demonstrate that inverse PINNs can be framed in terms of maximum-likelihood estimators (MLE) to allow explicit error propagation from interpolation to the physical model space through Taylor expansion, without the need of hyperparameter tuning. We explore its application to high-dimensional coupled ODEs constrained by differential algebraic equations that are common in transient chemical and biological kinetics. Furthermore, we show that singular-value decomposition (SVD) of the ODE coupling matrices (reaction stoichiometry matrix) provides reduced uncorrelated subspaces in which PINNs solutions can be represented and over which residuals can be projected. Finally, SVD bases serve as preconditioners for the inversion of covariance matrices in this hyperparameter-free robust application of MLE to ``kinetics-informed neural networks''.

The role of uncertainty in data management has become more prominent than ever before, especially because of the growing importance of machine learning-driven applications that produce large uncertain databases. A well-known approach to querying such databases is to blend rule-based reasoning with uncertainty. However, techniques proposed so far struggle with large databases. In this paper, we address this problem by presenting a new technique for probabilistic reasoning that exploits Trigger Graphs (TGs) -- a notion recently introduced for the non-probabilistic setting. The intuition is that TGs can effectively store a probabilistic model by avoiding an explicit materialization of the lineage and by grouping together similar derivations of the same fact. Firstly, we show how TGs can be adapted to support the possible world semantics. Then, we describe techniques for efficiently computing a probabilistic model, and formally establish the correctness of our approach. We also present an extensive empirical evaluation using a prototype called LTGs. Our comparison against other leading engines shows that LTGs is not only faster, even against approximate reasoning techniques, but can also reason over probabilistic databases that existing engines cannot scale to.

A new finite form of de Finetti's representation theorem is established using elementary information-theoretic tools. The distribution of the first $k$ random variables in an exchangeable vector of $n\geq k$ random variables is close to a mixture of product distributions. Closeness is measured in terms of the relative entropy and an explicit bound is provided. This bound is tighter than those obtained via earlier information-theoretic proofs, and its utility extends to random variables taking values in general spaces. The core argument employed has its origins in the quantum information-theoretic literature.

In Offline Model Learning for Planning and in Offline Reinforcement Learning, the limited data set hinders the estimate of the Value function of the relative Markov Decision Process (MDP). Consequently, the performance of the obtained policy in the real world is bounded and possibly risky, especially when the deployment of a wrong policy can lead to catastrophic consequences. For this reason, several pathways are being followed with the scope of reducing the model error (or the distributional shift between the learned model and the true one) and, more broadly, obtaining risk-aware solutions with respect to model uncertainty. But when it comes to the final application which baseline should a practitioner choose? In an offline context where computational time is not an issue and robustness is the priority we propose Exploitation vs Caution (EvC), a paradigm that (1) elegantly incorporates model uncertainty abiding by the Bayesian formalism, and (2) selects the policy that maximizes a risk-aware objective over the Bayesian posterior between a fixed set of candidate policies provided, for instance, by the current baselines. We validate EvC with state-of-the-art approaches in different discrete, yet simple, environments offering a fair variety of MDP classes. In the tested scenarios EvC manages to select robust policies and hence stands out as a useful tool for practitioners that aim to apply offline planning and reinforcement learning solvers in the real world.

Static analysis is the process of analyzing software code without executing the software. It can help find bugs and potential problems in software that may only appear at runtime. Although many static analysis tools have been developed for classical software, due to the nature of quantum programs, these existing tools are unsuitable for analyzing quantum programs. This paper presents QChecker, a static analysis tool that supports finding bugs in quantum programs in Qiskit. QChecker consists of two main modules: a module for extracting program information based on abstract syntax tree (AST), and a module for detecting bugs based on patterns. We evaluate the performance of QChecker using the Bugs4Q benchmark. The evaluation results show that QChecker can effectively detect various bugs in quantum programs.

For a considerable time, researchers have focused on developing a method that establishes a deep connection between the generative diffusion model and mathematical physics. Despite previous efforts, progress has been limited to the pursuit of a single specialized method. In order to advance the interpretability of diffusion models and explore new research directions, it is essential to establish a unified ODE-style generative diffusion model. Such a model should draw inspiration from physical models and possess a clear geometric meaning. This paper aims to identify various physical models that are suitable for constructing ODE-style generative diffusion models accurately from a mathematical perspective. We then summarize these models into a unified method. Additionally, we perform a case study where we use the theoretical model identified by our method to develop a range of new diffusion model methods, and conduct experiments. Our experiments on CIFAR-10 demonstrate the effectiveness of our approach. We have constructed a computational framework that attains highly proficient results with regards to image generation speed, alongside an additional model that demonstrates exceptional performance in both Inception score and FID score. These results underscore the significance of our method in advancing the field of diffusion models.

Backward Stochastic Differential Equations (BSDEs) have been widely employed in various areas of social and natural sciences, such as the pricing and hedging of financial derivatives, stochastic optimal control problems, optimal stopping problems and gene expression. Most BSDEs cannot be solved analytically and thus numerical methods must be applied to approximate their solutions. There have been a variety of numerical methods proposed over the past few decades as well as many more currently being developed. For the most part, they exist in a complex and scattered manner with each requiring a variety of assumptions and conditions. The aim of the present work is thus to systematically survey various numerical methods for BSDEs, and in particular, compare and categorize them, for further developments and improvements. To achieve this goal, we focus primarily on the core features of each method based on an extensive collection of 333 references: the main assumptions, the numerical algorithm itself, key convergence properties and advantages and disadvantages, to provide an up-to-date coverage of numerical methods for BSDEs, with insightful summaries of each and a useful comparison and categorization.

Foundation models pretrained on diverse data at scale have demonstrated extraordinary capabilities in a wide range of vision and language tasks. When such models are deployed in real world environments, they inevitably interface with other entities and agents. For example, language models are often used to interact with human beings through dialogue, and visual perception models are used to autonomously navigate neighborhood streets. In response to these developments, new paradigms are emerging for training foundation models to interact with other agents and perform long-term reasoning. These paradigms leverage the existence of ever-larger datasets curated for multimodal, multitask, and generalist interaction. Research at the intersection of foundation models and decision making holds tremendous promise for creating powerful new systems that can interact effectively across a diverse range of applications such as dialogue, autonomous driving, healthcare, education, and robotics. In this manuscript, we examine the scope of foundation models for decision making, and provide conceptual tools and technical background for understanding the problem space and exploring new research directions. We review recent approaches that ground foundation models in practical decision making applications through a variety of methods such as prompting, conditional generative modeling, planning, optimal control, and reinforcement learning, and discuss common challenges and open problems in the field.

Recent advances of data-driven machine learning have revolutionized fields like computer vision, reinforcement learning, and many scientific and engineering domains. In many real-world and scientific problems, systems that generate data are governed by physical laws. Recent work shows that it provides potential benefits for machine learning models by incorporating the physical prior and collected data, which makes the intersection of machine learning and physics become a prevailing paradigm. In this survey, we present this learning paradigm called Physics-Informed Machine Learning (PIML) which is to build a model that leverages empirical data and available physical prior knowledge to improve performance on a set of tasks that involve a physical mechanism. We systematically review the recent development of physics-informed machine learning from three perspectives of machine learning tasks, representation of physical prior, and methods for incorporating physical prior. We also propose several important open research problems based on the current trends in the field. We argue that encoding different forms of physical prior into model architectures, optimizers, inference algorithms, and significant domain-specific applications like inverse engineering design and robotic control is far from fully being explored in the field of physics-informed machine learning. We believe that this study will encourage researchers in the machine learning community to actively participate in the interdisciplinary research of physics-informed machine learning.

Graph Neural Networks (GNNs) have received considerable attention on graph-structured data learning for a wide variety of tasks. The well-designed propagation mechanism which has been demonstrated effective is the most fundamental part of GNNs. Although most of GNNs basically follow a message passing manner, litter effort has been made to discover and analyze their essential relations. In this paper, we establish a surprising connection between different propagation mechanisms with a unified optimization problem, showing that despite the proliferation of various GNNs, in fact, their proposed propagation mechanisms are the optimal solution optimizing a feature fitting function over a wide class of graph kernels with a graph regularization term. Our proposed unified optimization framework, summarizing the commonalities between several of the most representative GNNs, not only provides a macroscopic view on surveying the relations between different GNNs, but also further opens up new opportunities for flexibly designing new GNNs. With the proposed framework, we discover that existing works usually utilize naive graph convolutional kernels for feature fitting function, and we further develop two novel objective functions considering adjustable graph kernels showing low-pass or high-pass filtering capabilities respectively. Moreover, we provide the convergence proofs and expressive power comparisons for the proposed models. Extensive experiments on benchmark datasets clearly show that the proposed GNNs not only outperform the state-of-the-art methods but also have good ability to alleviate over-smoothing, and further verify the feasibility for designing GNNs with our unified optimization framework.