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Benchmarking models via classical simulations is one of the main ways to judge ideas in quantum machine learning before noise-free hardware is available. However, the huge impact of the experimental design on the results, the small scales within reach today, as well as narratives influenced by the commercialisation of quantum technologies make it difficult to gain robust insights. To facilitate better decision-making we develop an open-source package based on the PennyLane software framework and use it to conduct a large-scale study that systematically tests 12 popular quantum machine learning models on 6 binary classification tasks used to create 160 individual datasets. We find that overall, out-of-the-box classical machine learning models outperform the quantum classifiers. Moreover, removing entanglement from a quantum model often results in as good or better performance, suggesting that "quantumness" may not be the crucial ingredient for the small learning tasks considered here. Our benchmarks also unlock investigations beyond simplistic leaderboard comparisons, and we identify five important questions for quantum model design that follow from our results.

Autoregressive large language models (LLMs) compress knowledge from their training data through next-token conditional distributions. This limits tractable querying of this knowledge to start-to-end autoregressive sampling. However, many tasks of interest -- including sequence continuation, infilling, and other forms of constrained generation -- involve sampling from intractable posterior distributions. We address this limitation by using amortized Bayesian inference to sample from these intractable posteriors. Such amortization is algorithmically achieved by fine-tuning LLMs via diversity-seeking reinforcement learning algorithms: generative flow networks (GFlowNets). We empirically demonstrate that this distribution-matching paradigm of LLM fine-tuning can serve as an effective alternative to maximum-likelihood training and reward-maximizing policy optimization. As an important application, we interpret chain-of-thought reasoning as a latent variable modeling problem and demonstrate that our approach enables data-efficient adaptation of LLMs to tasks that require multi-step rationalization and tool use.

Machine learning (ML) methods, which fit to data the parameters of a given parameterized model class, have garnered significant interest as potential methods for learning surrogate models for complex engineering systems for which traditional simulation is expensive. However, in many scientific and engineering settings, generating high-fidelity data on which to train ML models is expensive, and the available budget for generating training data is limited. ML models trained on the resulting scarce high-fidelity data have high variance and are sensitive to vagaries of the training data set. We propose a new multifidelity training approach for scientific machine learning that exploits the scientific context where data of varying fidelities and costs are available; for example high-fidelity data may be generated by an expensive fully resolved physics simulation whereas lower-fidelity data may arise from a cheaper model based on simplifying assumptions. We use the multifidelity data to define new multifidelity Monte Carlo estimators for the unknown parameters of linear regression models, and provide theoretical analyses that guarantee the approach's accuracy and improved robustness to small training budgets. Numerical results verify the theoretical analysis and demonstrate that multifidelity learned models trained on scarce high-fidelity data and additional low-fidelity data achieve order-of-magnitude lower model variance than standard models trained on only high-fidelity data of comparable cost. This illustrates that in the scarce data regime, our multifidelity training strategy yields models with lower expected error than standard training approaches.

In logistic regression modeling, Firth's modified estimator is widely used to address the issue of data separation, which results in the nonexistence of the maximum likelihood estimate. Firth's modified estimator can be formulated as a penalized maximum likelihood estimator in which Jeffreys' prior is adopted as the penalty term. Despite its widespread use in practice, the formal verification of the corresponding estimate's existence has not been established. In this study, we establish the existence theorem of Firth's modified estimate in binomial logistic regression models, assuming only the full column rankness of the design matrix. We also discuss multinomial logistic regression models. Unlike the binomial regression case, we show through an example that the Jeffreys-prior penalty term does not necessarily diverge to negative infinity as the parameter diverges.

Surrogate modelling techniques have seen growing attention in recent years when applied to both modelling and optimisation of industrial design problems. These techniques are highly relevant when assessing the performance of a particular design carries a high cost, as the overall cost can be mitigated via the construction of a model to be queried in lieu of the available high-cost source. The construction of these models can sometimes employ other sources of information which are both cheaper and less accurate. The existence of these sources however poses the question of which sources should be used when constructing a model. Recent studies have attempted to characterise harmful data sources to guide practitioners in choosing when to ignore a certain source. These studies have done so in a synthetic setting, characterising sources using a large amount of data that is not available in practice. Some of these studies have also been shown to potentially suffer from bias in the benchmarks used in the analysis. In this study, we present a characterisation of harmful low-fidelity sources using only the limited data available to train a surrogate model. We employ recently developed benchmark filtering techniques to conduct a bias-free assessment, providing objectively varied benchmark suites of different sizes for future research. Analysing one of these benchmark suites with the technique known as Instance Space Analysis, we provide an intuitive visualisation of when a low-fidelity source should be used and use this analysis to provide guidelines that can be used in an applied industrial setting.

We study when low coordinate degree functions (LCDF) -- linear combinations of functions depending on small subsets of entries of a vector -- can hypothesis test between high-dimensional probability measures. These functions are a generalization, proposed in Hopkins' 2018 thesis but seldom studied since, of low degree polynomials (LDP), a class widely used in recent literature as a proxy for all efficient algorithms for tasks in statistics and optimization. Instead of the orthogonal polynomial decompositions used in LDP calculations, our analysis of LCDF is based on the Efron-Stein or ANOVA decomposition, making it much more broadly applicable. By way of illustration, we prove channel universality for the success of LCDF in testing for the presence of sufficiently "dilute" random signals through noisy channels: the efficacy of LCDF depends on the channel only through the scalar Fisher information for a class of channels including nearly arbitrary additive i.i.d. noise and nearly arbitrary exponential families. As applications, we extend lower bounds against LDP for spiked matrix and tensor models under additive Gaussian noise to lower bounds against LCDF under general noisy channels. We also give a simple and unified treatment of the effect of censoring models by erasing observations at random and of quantizing models by taking the sign of the observations. These results are the first computational lower bounds against any large class of algorithms for all of these models when the channel is not one of a few special cases, and thereby give the first substantial evidence for the universality of several statistical-to-computational gaps.

In Coevolving Latent Space Networks with Attractors (CLSNA) models, nodes in a latent space represent social actors, and edges indicate their dynamic interactions. Attractors are added at the latent level to capture the notion of attractive and repulsive forces between nodes, borrowing from dynamical systems theory. However, CLSNA reliance on MCMC estimation makes scaling difficult, and the requirement for nodes to be present throughout the study period limit practical applications. We address these issues by (i) introducing a Stochastic gradient descent (SGD) parameter estimation method, (ii) developing a novel approach for uncertainty quantification using SGD, and (iii) extending the model to allow nodes to join and leave over time. Simulation results show that our extensions result in little loss of accuracy compared to MCMC, but can scale to much larger networks. We apply our approach to the longitudinal social networks of members of US Congress on the social media platform X. Accounting for node dynamics overcomes selection bias in the network and uncovers uniquely and increasingly repulsive forces within the Republican Party.

This paper introduces a Bayesian framework designed to measure the degree of association between categorical random variables. The method is grounded in the formal definition of variable independence and is implemented using Markov Chain Monte Carlo (MCMC) techniques. Unlike commonly employed techniques in Association Rule Learning, this approach enables a clear and precise estimation of confidence intervals and the statistical significance of the measured degree of association. We applied the method to non-exclusive emotions identified by annotators in 4,613 tweets written in Portuguese. This analysis revealed pairs of emotions that exhibit associations and mutually opposed pairs. Moreover, the method identifies hierarchical relations between categories, a feature observed in our data, and is utilized to cluster emotions into basic-level groups.

Machine-learning models have demonstrated great success in learning complex patterns that enable them to make predictions about unobserved data. In addition to using models for prediction, the ability to interpret what a model has learned is receiving an increasing amount of attention. However, this increased focus has led to considerable confusion about the notion of interpretability. In particular, it is unclear how the wide array of proposed interpretation methods are related, and what common concepts can be used to evaluate them. We aim to address these concerns by defining interpretability in the context of machine learning and introducing the Predictive, Descriptive, Relevant (PDR) framework for discussing interpretations. The PDR framework provides three overarching desiderata for evaluation: predictive accuracy, descriptive accuracy and relevancy, with relevancy judged relative to a human audience. Moreover, to help manage the deluge of interpretation methods, we introduce a categorization of existing techniques into model-based and post-hoc categories, with sub-groups including sparsity, modularity and simulatability. To demonstrate how practitioners can use the PDR framework to evaluate and understand interpretations, we provide numerous real-world examples. These examples highlight the often under-appreciated role played by human audiences in discussions of interpretability. Finally, based on our framework, we discuss limitations of existing methods and directions for future work. We hope that this work will provide a common vocabulary that will make it easier for both practitioners and researchers to discuss and choose from the full range of interpretation methods.