We present a machine learning based approach to address the study of transport processes, ubiquitous in continuous mechanics, with particular attention to those phenomena ruled by complex micro-physics, impractical to theoretical investigation, yet exhibiting emergent behavior describable by a closed mathematical expression. Our machine learning model, built using simple components and following a few well established practices, is capable of learning latent representations of the transport process substantially closer to the ground truth than expected from the nominal error characterising the data, leading to sound generalisation properties. This is demonstrated through an idealized study of the long standing problem of heat flux suppression under conditions relevant for fusion and cosmic plasmas. A simple analysis shows that the result applies beyond those case specific assumptions and that, in particular, the accuracy of the learned representation is controllable through knowledge of the data quality (error properties) and a suitable choice of the dataset size. While the learned representation can be used as a plug-in for numerical modeling purposes, it can also be leveraged with the above error analysis to obtain reliable mathematical expressions describing the transport mechanism and of great theoretical value.
Transition phenomena between metastable states play an important role in complex systems due to noisy fluctuations. In this paper, the physics informed neural networks (PINNs) are presented to compute the most probable transition pathway. It is shown that the expected loss is bounded by the empirical loss. And the convergence result for the empirical loss is obtained. Then, a sampling method of rare events is presented to simulate the transition path by the Markovian bridge process. And we investigate the inverse problem to extract the stochastic differential equation from the most probable transition pathway data and the Markovian bridge process data, respectively. Finally, several numerical experiments are presented to verify the effectiveness of our methods.
Graphical models are useful tools for describing structured high-dimensional probability distributions. Development of efficient algorithms for learning graphical models with least amount of data remains an active research topic. Reconstruction of graphical models that describe the statistics of discrete variables is a particularly challenging problem, for which the maximum likelihood approach is intractable. In this work, we provide the first sample-efficient method based on the Interaction Screening framework that allows one to provably learn fully general discrete factor models with node-specific discrete alphabets and multi-body interactions, specified in an arbitrary basis. We identify a single condition related to model parametrization that leads to rigorous guarantees on the recovery of model structure and parameters in any error norm, and is readily verifiable for a large class of models. Importantly, our bounds make explicit distinction between parameters that are proper to the model and priors used as an input to the algorithm. Finally, we show that the Interaction Screening framework includes all models previously considered in the literature as special cases, and for which our analysis shows a systematic improvement in sample complexity.
We study the fundamental online k-server problem in a learning-augmented setting. While in the traditional online model, an algorithm has no information about the request sequence, we assume that there is given some advice (e.g. machine-learned predictions) on an algorithm's decision. There is, however, no guarantee on the quality of the prediction and it might be far from being correct. Our main result is a learning-augmented variation of the well-known Double Coverage algorithm for k-server on the line (Chrobak et al., SIDMA 1991) in which we integrate predictions as well as our trust into their quality. We give an error-dependent competitive ratio, which is a function of a user-defined confidence parameter, and which interpolates smoothly between an optimal consistency, the performance in case that all predictions are correct, and the best-possible robustness regardless of the prediction quality. When given good predictions, we improve upon known lower bounds for online algorithms without advice. We further show that our algorithm achieves for any k an almost optimal consistency-robustness tradeoff, within a class of deterministic algorithms respecting local and memoryless properties. Our algorithm outperforms a previously proposed (more general) learning-augmented algorithm. It is remarkable that the previous algorithm crucially exploits memory, whereas our algorithm is memoryless. Finally, we demonstrate in experiments the practicability and the superior performance of our algorithm on real-world data.
The undecidability of basic decision problems for general FIFO machines such as reachability and unboundedness is well-known. In this paper, we provide an underapproximation for the general model by considering only runs that are input-bounded (i.e.\ the sequence of messages sent through a particular channel belongs to a given bounded language). We prove, by reducing this model to a counter machine with restricted zero tests, that the rational-reachability problem (and by extension, control-state reachability, unboundedness, deadlock, etc.) is decidable. This class of machines subsumes input-letter-bounded machines, flat machines, linear FIFO nets, and monogeneous machines, for which some of these problems were already shown to be decidable. These theoretical results can form the foundations to build a tool to verify general FIFO machines based on the analysis of input-bounded machines.
Learning a graph topology to reveal the underlying relationship between data entities plays an important role in various machine learning and data analysis tasks. Under the assumption that structured data vary smoothly over a graph, the problem can be formulated as a regularised convex optimisation over a positive semidefinite cone and solved by iterative algorithms. Classic methods require an explicit convex function to reflect generic topological priors, e.g. the $\ell_1$ penalty for enforcing sparsity, which limits the flexibility and expressiveness in learning rich topological structures. We propose to learn a mapping from node data to the graph structure based on the idea of learning to optimise (L2O). Specifically, our model first unrolls an iterative primal-dual splitting algorithm into a neural network. The key structural proximal projection is replaced with a variational autoencoder that refines the estimated graph with enhanced topological properties. The model is trained in an end-to-end fashion with pairs of node data and graph samples. Experiments on both synthetic and real-world data demonstrate that our model is more efficient than classic iterative algorithms in learning a graph with specific topological properties.
This book develops an effective theory approach to understanding deep neural networks of practical relevance. Beginning from a first-principles component-level picture of networks, we explain how to determine an accurate description of the output of trained networks by solving layer-to-layer iteration equations and nonlinear learning dynamics. A main result is that the predictions of networks are described by nearly-Gaussian distributions, with the depth-to-width aspect ratio of the network controlling the deviations from the infinite-width Gaussian description. We explain how these effectively-deep networks learn nontrivial representations from training and more broadly analyze the mechanism of representation learning for nonlinear models. From a nearly-kernel-methods perspective, we find that the dependence of such models' predictions on the underlying learning algorithm can be expressed in a simple and universal way. To obtain these results, we develop the notion of representation group flow (RG flow) to characterize the propagation of signals through the network. By tuning networks to criticality, we give a practical solution to the exploding and vanishing gradient problem. We further explain how RG flow leads to near-universal behavior and lets us categorize networks built from different activation functions into universality classes. Altogether, we show that the depth-to-width ratio governs the effective model complexity of the ensemble of trained networks. By using information-theoretic techniques, we estimate the optimal aspect ratio at which we expect the network to be practically most useful and show how residual connections can be used to push this scale to arbitrary depths. With these tools, we can learn in detail about the inductive bias of architectures, hyperparameters, and optimizers.
Hierarchical abstractions are a methodology for solving large-scale graph problems in various disciplines. Coarsening is one such approach: it generates a pyramid of graphs whereby the one in the next level is a structural summary of the prior one. With a long history in scientific computing, many coarsening strategies were developed based on mathematically driven heuristics. Recently, resurgent interests exist in deep learning to design hierarchical methods learnable through differentiable parameterization. These approaches are paired with downstream tasks for supervised learning. In practice, however, supervised signals (e.g., labels) are scarce and are often laborious to obtain. In this work, we propose an unsupervised approach, coined OTCoarsening, with the use of optimal transport. Both the coarsening matrix and the transport cost matrix are parameterized, so that an optimal coarsening strategy can be learned and tailored for a given set of graphs. We demonstrate that the proposed approach produces meaningful coarse graphs and yields competitive performance compared with supervised methods for graph classification and regression.
Graphical causal inference as pioneered by Judea Pearl arose from research on artificial intelligence (AI), and for a long time had little connection to the field of machine learning. This article discusses where links have been and should be established, introducing key concepts along the way. It argues that the hard open problems of machine learning and AI are intrinsically related to causality, and explains how the field is beginning to understand them.
This paper surveys the machine learning literature and presents machine learning as optimization models. Such models can benefit from the advancement of numerical optimization techniques which have already played a distinctive role in several machine learning settings. Particularly, mathematical optimization models are presented for commonly used machine learning approaches for regression, classification, clustering, and deep neural networks as well new emerging applications in machine teaching and empirical model learning. The strengths and the shortcomings of these models are discussed and potential research directions are highlighted.
A major goal of unsupervised learning is to discover data representations that are useful for subsequent tasks, without access to supervised labels during training. Typically, this goal is approached by minimizing a surrogate objective, such as the negative log likelihood of a generative model, with the hope that representations useful for subsequent tasks will arise incidentally. In this work, we propose instead to directly target a later desired task by meta-learning an unsupervised learning rule, which leads to representations useful for that task. Here, our desired task (meta-objective) is the performance of the representation on semi-supervised classification, and we meta-learn an algorithm -- an unsupervised weight update rule -- that produces representations that perform well under this meta-objective. Additionally, we constrain our unsupervised update rule to a be a biologically-motivated, neuron-local function, which enables it to generalize to novel neural network architectures. We show that the meta-learned update rule produces useful features and sometimes outperforms existing unsupervised learning techniques. We further show that the meta-learned unsupervised update rule generalizes to train networks with different widths, depths, and nonlinearities. It also generalizes to train on data with randomly permuted input dimensions and even generalizes from image datasets to a text task.