In the present paper, we prove a new theorem, resulting in an update formula for linear regression model residuals calculating the exact k-fold cross-validation residuals for any choice of cross-validation strategy without model refitting. The required matrix inversions are limited by the cross-validation segment sizes and can be executed with high efficiency in parallel. The well-known formula for leave-one-out cross-validation follows as a special case of the theorem. In situations where the cross-validation segments consist of small groups of repeated measurements, we suggest a heuristic strategy for fast serial approximations of the cross-validated residuals and associated Predicted Residual Sum of Squares (PRESS) statistic. We also suggest strategies for efficient estimation of the minimum PRESS value and full PRESS function over a selected interval of regularisation values. The computational effectiveness of the parameter selection for Ridge- and Tikhonov regression modelling resulting from our theoretical findings and heuristic arguments is demonstrated in several applications with real and highly multivariate datasets.
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We present a general framework for applying learning algorithms and heuristical guidance to the verification of Markov decision processes (MDPs). The primary goal of our techniques is to improve performance by avoiding an exhaustive exploration of the state space, instead focussing on particularly relevant areas of the system, guided by heuristics. Our work builds on the previous results of Br{\'{a}}zdil et al., significantly extending it as well as refining several details and fixing errors. The presented framework focuses on probabilistic reachability, which is a core problem in verification, and is instantiated in two distinct scenarios. The first assumes that full knowledge of the MDP is available, in particular precise transition probabilities. It performs a heuristic-driven partial exploration of the model, yielding precise lower and upper bounds on the required probability. The second tackles the case where we may only sample the MDP without knowing the exact transition dynamics. Here, we obtain probabilistic guarantees, again in terms of both the lower and upper bounds, which provides efficient stopping criteria for the approximation. In particular, the latter is an extension of statistical model-checking (SMC) for unbounded properties in MDPs. In contrast to other related approaches, we do not restrict our attention to time-bounded (finite-horizon) or discounted properties, nor assume any particular structural properties of the MDP.
Training defect detection algorithms for visual surface inspection systems requires a large and representative set of training data. Often there is not enough real data available which additionally cannot cover the variety of possible defects. Synthetic data generated by a synthetic visual surface inspection environment can overcome this problem. Therefore, a digital twin of the object is needed, whose micro-scale surface topography is modeled by texture synthesis models. We develop stochastic texture models for sandblasted and milled surfaces based on topography measurements of such surfaces. As the surface patterns differ significantly, we use separate modeling approaches for the two cases. Sandblasted surfaces are modeled by a combination of data-based texture synthesis methods that rely entirely on the measurements. In contrast, the model for milled surfaces is procedural and includes all process-related parameters known from the machine settings.
Dynamical low-rank approximation (DLRA) provides a rigorous, cost-effective mathematical framework for solving high-dimensional tensor differential equations (TDEs) on low-rank tensor manifolds. Despite their effectiveness, DLRA-based low-rank approximations lose their computational efficiency when applied to nonlinear TDEs, particularly those exhibiting non-polynomial nonlinearity. In this paper, we present a novel algorithm for the time integration of TDEs on the tensor train and Tucker tensor low-rank manifolds, which are the building blocks of many tensor network decompositions. This paper builds on our previous work (Donello et al., Proceedings of the Royal Society A, Vol. 479, 2023) on solving nonlinear matrix differential equations on low-rank matrix manifolds using CUR decompositions. The methodology we present offers multiple advantages: (i) it leverages cross algorithms based on the discrete empirical interpolation method to strategically sample sparse entries of the time-discrete TDEs to advance the solution in low-rank form. As a result, it offers near-optimal computational savings both in terms of memory and floating-point operations. (ii) The time integration is robust in the presence of small or zero singular values. (iii) The algorithm is remarkably easy to implement, as it requires the evaluation of the full-order model TDE at strategically selected entries and it does not use tangent space projections, whose efficient implementation is intrusive and time-consuming. (iv) We develop high-order explicit Runge-Kutta schemes for the time integration of TDEs on low-rank manifolds. We demonstrate the efficiency of the presented algorithm for several test cases, including a 100-dimensional TDE with non-polynomial nonlinearity.
We prove that training neural networks on 1-D data is equivalent to solving a convex Lasso problem with a fixed, explicitly defined dictionary matrix of features. The specific dictionary depends on the activation and depth. We consider 2-layer networks with piecewise linear activations, deep narrow ReLU networks with up to 4 layers, and rectangular and tree networks with sign activation and arbitrary depth. Interestingly in ReLU networks, a fourth layer creates features that represent reflections of training data about themselves. The Lasso representation sheds insight to globally optimal networks and the solution landscape.
As machine learning tasks continue to evolve, the trend has been to gather larger datasets and train increasingly larger models. While this has led to advancements in accuracy, it has also escalated computational costs to unsustainable levels. Addressing this, our work aims to strike a delicate balance between computational efficiency and model accuracy, a persisting challenge in the field. We introduce a novel method that employs core subset selection for reweighting, effectively optimizing both computational time and model performance. By focusing on a strategically selected coreset, our approach offers a robust representation, as it efficiently minimizes the influence of outliers. The re-calibrated weights are then mapped back to and propagated across the entire dataset. Our experimental results substantiate the effectiveness of this approach, underscoring its potential as a scalable and precise solution for model training.
Data visualization in the form of charts plays a pivotal role in data analysis, offering critical insights and aiding in informed decision-making. Automatic chart understanding has witnessed significant advancements with the rise of large foundation models in recent years. Foundation models, such as large language models (LLMs), have revolutionized various natural language processing (NLP) tasks and are increasingly being applied to chart understanding tasks. This survey paper provides a comprehensive overview of the recent developments, challenges, and future directions in chart understanding within the context of these foundation models. The paper begins by defining chart understanding, outlining problem formulations, and discussing fundamental building blocks crucial for studying chart understanding tasks. In the section on tasks and datasets, we explore various tasks within chart understanding and discuss their evaluation metrics and sources of both charts and textual inputs. Modeling strategies are then examined, encompassing both classification-based and generation-based approaches, along with tool augmentation techniques that enhance chart understanding performance. Furthermore, we discuss the state-of-the-art performance of each task and discuss how we can improve the performance. Challenges and future directions are addressed in a dedicated section, highlighting issues such as domain-specific charts, lack of efforts in evaluation, and agent-oriented settings. This survey paper serves to provide valuable insights and directions for future research in chart understanding leveraging large foundation models. The studies mentioned in this paper, along with emerging new research, will be continually updated at: //github.com/khuangaf/Awesome-Chart-Understanding.
This article presents a comprehensive analysis of the different tests proposed in the recent ChildCI framework, proving its potential for generating a better understanding of children's neuromotor and cognitive development along time, as well as their possible application in other research areas such as e-Health and e-Learning. In particular, we propose a set of over 100 global features related to motor and cognitive aspects of the children interaction with mobile devices, some of them collected and adapted from the literature. Furthermore, we analyse the robustness and discriminative power of the proposed feature set including experimental results for the task of children age group detection based on their motor and cognitive behaviours. Two different scenarios are considered in this study: i) single-test scenario, and ii) multiple-test scenario. Results over 93% accuracy are achieved using the publicly available ChildCIdb_v1 database (over 400 children from 18 months to 8 years old), proving the high correlation of children's age with the way they interact with mobile devices.
The existing methods for evaluating the inference abilities of Large Language Models (LLMs) have been results-centric, making it difficult to assess the inference process. We introduce a new approach using the Abstract and Reasoning Corpus (ARC) dataset to evaluate the inference and contextual understanding abilities of large language models in a process-centric manner. ARC demands rigorous logical structures for problem-solving, making it a benchmark that facilitates the comparison of model inference abilities with humans. Experimental results confirm that while large language models possess weak inference abilities, they still lag in terms of logical coherence, compositionality, and productivity. Our experiments highlight the reasoning capabilities of LLMs, proposing development paths for achieving human-level reasoning.
Stochastic gradient descent (SGD) is a promising method for solving large-scale inverse problems, due to its excellent scalability with respect to data size. In this work, we analyze a new data-driven regularized stochastic gradient descent for the efficient numerical solution of a class of nonlinear ill-posed inverse problems in infinite dimensional Hilbert spaces. At each step of the iteration, the method randomly selects one equation from the nonlinear system combined with a corresponding equation from the learned system based on training data to obtain a stochastic estimate of the gradient and then performs a descent step with the estimated gradient. We prove the regularizing property of this method under the tangential cone condition and a priori parameter choice and then derive the convergence rates under the additional source condition and range invariance conditions. Several numerical experiments are provided to complement the analysis.
Molecular design and synthesis planning are two critical steps in the process of molecular discovery that we propose to formulate as a single shared task of conditional synthetic pathway generation. We report an amortized approach to generate synthetic pathways as a Markov decision process conditioned on a target molecular embedding. This approach allows us to conduct synthesis planning in a bottom-up manner and design synthesizable molecules by decoding from optimized conditional codes, demonstrating the potential to solve both problems of design and synthesis simultaneously. The approach leverages neural networks to probabilistically model the synthetic trees, one reaction step at a time, according to reactivity rules encoded in a discrete action space of reaction templates. We train these networks on hundreds of thousands of artificial pathways generated from a pool of purchasable compounds and a list of expert-curated templates. We validate our method with (a) the recovery of molecules using conditional generation, (b) the identification of synthesizable structural analogs, and (c) the optimization of molecular structures given oracle functions relevant to drug discovery.
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