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.
相關內容
The attention towards food products characteristics, such as nutritional properties and traceability, has risen substantially in the recent years. Consequently, we are witnessing an increased demand for the development of modern tools to monitor, analyse and assess food quality and authenticity. Within this framework, an essential set of data collection techniques is provided by vibrational spectroscopy. In fact, methods such as Fourier near infrared and mid infrared spectroscopy have been often exploited to analyze different foodstuffs. Nonetheless, existing statistical methods often struggle to deal with the challenges presented by spectral data, such as their high dimensionality, paired with strong relationships among the wavelengths. Therefore, the definition of proper statistical procedures accounting for the peculiarities of spectroscopy data is paramount. In this work, motivated by two dairy science applications, we propose an adaptive functional regression framework for spectroscopy data. The method stems from the trend filtering literature, allowing the definition of a highly flexible and adaptive estimator able to handle different degrees of smoothness. We provide a fast optimization procedure that is suitable for both Gaussian and non Gaussian scalar responses, and allows for the inclusion of scalar covariates. Moreover, we develop inferential procedures for both the functional and the scalar component thus enhancing not only the interpretability of the results, but also their usability in real world scenarios. The method is applied to two sets of MIR spectroscopy data, providing excellent results when predicting milk chemical composition and cows' dietary treatments. Moreover, the developed inferential routine provides relevant insights, potentially paving the way for a richer interpretation and a better understanding of the impact of specific wavelengths on milk features.
Quantum computing devices are believed to be powerful in solving the prime factorization problem, which is at the heart of widely deployed public-key cryptographic tools. However, the implementation of Shor's quantum factorization algorithm requires significant resources scaling linearly with the number size; taking into account an overhead that is required for quantum error correction the estimation is that 20 millions of (noisy) physical qubits are required for factoring 2048-bit RSA key in 8 hours. Recent proposal by Yan et. al. claims a possibility of solving the factorization problem with sublinear quantum resources. As we demonstrate in our work, this proposal lacks systematic analysis of the computational complexity of the classical part of the algorithm, which exploits the Schnorr's lattice-based approach. We provide several examples illustrating the need in additional resource analysis for the proposed quantum factorization algorithm.
The modeling and simulation of high-dimensional multiscale systems is a critical challenge across all areas of science and engineering. It is broadly believed that even with today's computer advances resolving all spatiotemporal scales described by the governing equations remains a remote target. This realization has prompted intense efforts to develop model order reduction techniques. In recent years, techniques based on deep recurrent neural networks have produced promising results for the modeling and simulation of complex spatiotemporal systems and offer large flexibility in model development as they can incorporate experimental and computational data. However, neural networks lack interpretability, which limits their utility and generalizability across complex systems. Here we propose a novel framework of Interpretable Learning Effective Dynamics (iLED) that offers comparable accuracy to state-of-the-art recurrent neural network-based approaches while providing the added benefit of interpretability. The iLED framework is motivated by Mori-Zwanzig and Koopman operator theory, which justifies the choice of the specific architecture. We demonstrate the effectiveness of the proposed framework in simulations of three benchmark multiscale systems. Our results show that the iLED framework can generate accurate predictions and obtain interpretable dynamics, making it a promising approach for solving high-dimensional multiscale systems.
It is crucial to detect when an instance lies downright too far from the training samples for the machine learning model to be trusted, a challenge known as out-of-distribution (OOD) detection. For neural networks, one approach to this task consists of learning a diversity of predictors that all can explain the training data. This information can be used to estimate the epistemic uncertainty at a given newly observed instance in terms of a measure of the disagreement of the predictions. Evaluation and certification of the ability of a method to detect OOD require specifying instances which are likely to occur in deployment yet on which no prediction is available. Focusing on regression tasks, we choose a simple yet insightful model for this OOD distribution and conduct an empirical evaluation of the ability of various methods to discriminate OOD samples from the data. Moreover, we exhibit evidence that a diversity of parameters may fail to translate to a diversity of predictors. Based on the choice of an OOD distribution, we propose a new way of estimating the entropy of a distribution on predictors based on nearest neighbors in function space. This leads to a variational objective which, combined with the family of distributions given by a generative neural network, systematically produces a diversity of predictors that provides a robust way to detect OOD samples.
Neural networks are high-dimensional nonlinear dynamical systems that process information through the coordinated activity of many connected units. Understanding how biological and machine-learning networks function and learn requires knowledge of the structure of this coordinated activity, information contained, for example, in cross covariances between units. Self-consistent dynamical mean field theory (DMFT) has elucidated several features of random neural networks -- in particular, that they can generate chaotic activity -- however, a calculation of cross covariances using this approach has not been provided. Here, we calculate cross covariances self-consistently via a two-site cavity DMFT. We use this theory to probe spatiotemporal features of activity coordination in a classic random-network model with independent and identically distributed (i.i.d.) couplings, showing an extensive but fractionally low effective dimension of activity and a long population-level timescale. Our formulae apply to a wide range of single-unit dynamics and generalize to non-i.i.d. couplings. As an example of the latter, we analyze the case of partially symmetric couplings.
We explore a link between complexity and physics for circuits of given functionality. Taking advantage of the connection between circuit counting problems and the derivation of ensembles in statistical mechanics, we tie the entropy of circuits of a given functionality and fixed number of gates to circuit complexity. We use thermodynamic relations to connect the quantity analogous to the equilibrium temperature to the exponent describing the exponential growth of the number of distinct functionalities as a function of complexity. This connection is intimately related to the finite compressibility of typical circuits. Finally, we use the thermodynamic approach to formulate a framework for the obfuscation of programs of arbitrary length -- an important problem in cryptography -- as thermalization through recursive mixing of neighboring sections of a circuit, which can viewed as the mixing of two containers with ``gases of gates''. This recursive process equilibrates the average complexity and leads to the saturation of the circuit entropy, while preserving functionality of the overall circuit. The thermodynamic arguments hinge on ergodicity in the space of circuits which we conjecture is limited to disconnected ergodic sectors due to fragmentation. The notion of fragmentation has important implications for the problem of circuit obfuscation as it implies that there are circuits with same size and functionality that cannot be connected via local moves. Furthermore, we argue that fragmentation is unavoidable unless the complexity classes NP and coNP coincide, a statement that implies the collapse of the polynomial hierarchy of complexity theory to its first level.
Reinforcement learning of real-world tasks is very data inefficient, and extensive simulation-based modelling has become the dominant approach for training systems. However, in human-robot interaction and many other real-world settings, there is no appropriate one-model-for-all due to differences in individual instances of the system (e.g. different people) or necessary oversimplifications in the simulation models. This requires two approaches: 1. either learning the individual system's dynamics approximately from data which requires data-intensive training or 2. using a complete digital twin of the instances, which may not be realisable in many cases. We introduce two approaches: co-kriging adjustments (CKA) and ridge regression adjustment (RRA) as novel ways to combine the advantages of both approaches. Our adjustment methods are based on an auto-regressive AR1 co-kriging model that we integrate with GP priors. This yield a data- and simulation-efficient way of using simplistic simulation models (e.g., simple two-link model) and rapidly adapting them to individual instances (e.g., biomechanics of individual people). Using CKA and RRA, we obtain more accurate uncertainty quantification of the entire system's dynamics than pure GP-based and AR1 methods. We demonstrate the efficiency of co-kriging adjustment with an interpretable reinforcement learning control example, learning to control a biomechanical human arm using only a two-link arm simulation model (offline part) and CKA derived from a small amount of interaction data (on-the-fly online). Our method unlocks an efficient and uncertainty-aware way to implement reinforcement learning methods in real world complex systems for which only imperfect simulation models exist.
Besov priors are nonparametric priors that can model spatially inhomogeneous functions. They are routinely used in inverse problems and imaging, where they exhibit attractive sparsity-promoting and edge-preserving features. A recent line of work has initiated the study of their asymptotic frequentist convergence properties. In the present paper, we consider the theoretical recovery performance of the posterior distributions associated to Besov-Laplace priors in the density estimation model, under the assumption that the observations are generated by a possibly spatially inhomogeneous true density belonging to a Besov space. We improve on existing results and show that carefully tuned Besov-Laplace priors attain optimal posterior contraction rates. Furthermore, we show that hierarchical procedures involving a hyper-prior on the regularity parameter lead to adaptation to any smoothness level.
We hypothesize that due to the greedy nature of learning in multi-modal deep neural networks, these models tend to rely on just one modality while under-fitting the other modalities. Such behavior is counter-intuitive and hurts the models' generalization, as we observe empirically. To estimate the model's dependence on each modality, we compute the gain on the accuracy when the model has access to it in addition to another modality. We refer to this gain as the conditional utilization rate. In the experiments, we consistently observe an imbalance in conditional utilization rates between modalities, across multiple tasks and architectures. Since conditional utilization rate cannot be computed efficiently during training, we introduce a proxy for it based on the pace at which the model learns from each modality, which we refer to as the conditional learning speed. We propose an algorithm to balance the conditional learning speeds between modalities during training and demonstrate that it indeed addresses the issue of greedy learning. The proposed algorithm improves the model's generalization on three datasets: Colored MNIST, Princeton ModelNet40, and NVIDIA Dynamic Hand Gesture.
Graph representation learning for hypergraphs can be used to extract patterns among higher-order interactions that are critically important in many real world problems. Current approaches designed for hypergraphs, however, are unable to handle different types of hypergraphs and are typically not generic for various learning tasks. Indeed, models that can predict variable-sized heterogeneous hyperedges have not been available. Here we develop a new self-attention based graph neural network called Hyper-SAGNN applicable to homogeneous and heterogeneous hypergraphs with variable hyperedge sizes. We perform extensive evaluations on multiple datasets, including four benchmark network datasets and two single-cell Hi-C datasets in genomics. We demonstrate that Hyper-SAGNN significantly outperforms the state-of-the-art methods on traditional tasks while also achieving great performance on a new task called outsider identification. Hyper-SAGNN will be useful for graph representation learning to uncover complex higher-order interactions in different applications.
注冊地址： 北京市海淀區羊坊店路18號2幢3層301-191