Application of deep learning methods to physical simulations such as CFD (Computational Fluid Dynamics) for turbomachinery applications, have been so far of limited industrial relevance. This paper demonstrates the development and application of a deep learning framework for real-time predictions of the impact of manufacturing and build variations, such as tip clearance and surface roughness, on the flow field and aerodynamic performance of multi-stage axial compressors in gas turbines. The associated scatter in compressor efficiency is known to have a significant impact on the corresponding overall performance and emissions of the gas turbine, therefore posing a challenge of great industrial and environmental relevance. The proposed architecture is proven to achieve an accuracy comparable to that of the CFD benchmark, in real-time, for an industrially relevant application. The deployed model, is readily integrated within the manufacturing and build process of gas turbines, thus providing the opportunity to analytically assess the impact on performance and potentially reduce requirements for expensive physical tests.
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The covXtreme software provides functionality for estimation of marginal and conditional extreme value models, non-stationary with respect to covariates, and environmental design contours. Generalised Pareto (GP) marginal models of peaks over threshold are estimated, using a piecewise-constant representation for the variation of GP threshold and scale parameters on the (potentially multidimensional) covariate domain of interest. The conditional variation of one or more associated variates, given a large value of a single conditioning variate, is described using the conditional extremes model of Heffernan and Tawn (2004), the slope term of which is also assumed to vary in a piecewise constant manner with covariates. Optimal smoothness of marginal and conditional extreme value model parameters with respect to covariates is estimated using cross-validated roughness-penalised maximum likelihood estimation. Uncertainties in model parameter estimates due to marginal and conditional extreme value threshold choice, and sample size, are quantified using a bootstrap resampling scheme. Estimates of environmental contours using various schemes, including the direct sampling approach of Huseby et al. 2013, are calculated by simulation or numerical integration under fitted models. The software was developed in MATLAB for metocean applications, but is applicable generally to multivariate samples of peaks over threshold. The software and case study data can be downloaded from GitHub, with an accompanying user guide.
Calls to make scientific research more open have gained traction with a range of societal stakeholders. Open Science practices include but are not limited to the early sharing of results via preprints and openly sharing outputs such as data and code to make research more reproducible and extensible. Existing evidence shows that adopting Open Science practices has effects in several domains. In this study, we investigate whether adopting one or more Open Science practices leads to significantly higher citations for an associated publication, which is one form of academic impact. We use a novel dataset known as Open Science Indicators, produced by PLOS and DataSeer, which includes all PLOS publications from 2018 to 2023 as well as a comparison group sampled from the PMC Open Access Subset. In total, we analyze circa 122'000 publications. We calculate publication and author-level citation indicators and use a broad set of control variables to isolate the effect of Open Science Indicators on received citations. We show that Open Science practices are adopted to different degrees across scientific disciplines. We find that the early release of a publication as a preprint correlates with a significant positive citation advantage of about 20.2% on average. We also find that sharing data in an online repository correlates with a smaller yet still positive citation advantage of 4.3% on average. However, we do not find a significant citation advantage for sharing code. Further research is needed on additional or alternative measures of impact beyond citations. Our results are likely to be of interest to researchers, as well as publishers, research funders, and policymakers.
Deep learning methods are increasingly becoming instrumental as modeling tools in computational neuroscience, employing optimality principles to build bridges between neural responses and perception or behavior. Developing models that adequately represent uncertainty is however challenging for deep learning methods, which often suffer from calibration problems. This constitutes a difficulty in particular when modeling cortical circuits in terms of Bayesian inference, beyond single point estimates such as the posterior mean or the maximum a posteriori. In this work we systematically studied uncertainty representations in latent representations of variational auto-encoders (VAEs), both in a perceptual task from natural images and in two other canonical tasks of computer vision, finding a poor alignment between uncertainty and informativeness or ambiguities in the images. We next showed how a novel approach which we call explaining-away variational auto-encoders (EA-VAEs), fixes these issues, producing meaningful reports of uncertainty in a variety of scenarios, including interpolation, image corruption, and even out-of-distribution detection. We show EA-VAEs may prove useful both as models of perception in computational neuroscience and as inference tools in computer vision.
Given a dataset of expert demonstrations, inverse reinforcement learning (IRL) aims to recover a reward for which the expert is optimal. This work proposes a model-free algorithm to solve entropy-regularized IRL problem. In particular, we employ a stochastic gradient descent update for the reward and a stochastic soft policy iteration update for the policy. Assuming access to a generative model, we prove that our algorithm is guaranteed to recover a reward for which the expert is $\varepsilon$-optimal using $\mathcal{O}(1/\varepsilon^{2})$ samples of the Markov decision process (MDP). Furthermore, with $\mathcal{O}(1/\varepsilon^{4})$ samples we prove that the optimal policy corresponding to the recovered reward is $\varepsilon$-close to the expert policy in total variation distance.
Despite the widespread applications of machine learning force field (MLFF) on solids and small molecules, there is a notable gap in applying MLFF to complex liquid electrolytes. In this work, we introduce BAMBOO (ByteDance AI Molecular Simulation Booster), a novel framework for molecular dynamics (MD) simulations, with a demonstration of its capabilities in the context of liquid electrolytes for lithium batteries. We design a physics-inspired graph equivariant transformer architecture as the backbone of BAMBOO to learn from quantum mechanical simulations. Additionally, we pioneer an ensemble knowledge distillation approach and apply it on MLFFs to improve the stability of MD simulations. Finally, we propose the density alignment algorithm to align BAMBOO with experimental measurements. BAMBOO demonstrates state-of-the-art accuracy in predicting key electrolyte properties such as density, viscosity, and ionic conductivity across various solvents and salt combinations. Our current model, trained on more than 15 chemical species, achieves the average density error of 0.01 g/cm$^3$ on various compositions compared with experimental data. Moreover, our model demonstrates transferability to molecules not included in the quantum mechanical dataset. We envision this work as paving the way to a "universal MLFF" capable of simulating properties of common organic liquids.
Zero-shot cross-lingual knowledge transfer enables the multilingual pretrained language model (mPLM), finetuned on a task in one language, make predictions for this task in other languages. While being broadly studied for natural language understanding tasks, the described setting is understudied for generation. Previous works notice a frequent problem of generation in a wrong language and propose approaches to address it, usually using mT5 as a backbone model. In this work, we test alternative mPLMs, such as mBART and NLLB-200, considering full finetuning and parameter-efficient finetuning with adapters. We find that mBART with adapters performs similarly to mT5 of the same size, and NLLB-200 can be competitive in some cases. We also underline the importance of tuning learning rate used for finetuning, which helps to alleviate the problem of generation in the wrong language.
Average calibration of the prediction uncertainties of machine learning regression tasks can be tested in two ways: one is to estimate the calibration error (CE) as the difference between the mean absolute error (MSE) and the mean variance (MV) or mean squared uncertainty; the alternative is to compare the mean squared z-scores (ZMS) or scaled errors to 1. The problem is that both approaches might lead to different conclusions, as illustrated in this study for an ensemble of datasets from the recent machine learning uncertainty quantification (ML-UQ) literature. It is shown that the estimation of MV, MSE and their confidence intervals can become unreliable for heavy-tailed uncertainty and error distributions, which seems to be a common issue for ML-UQ datasets. By contrast, the ZMS statistic is less sensitive and offers the most reliable approach in this context. Unfortunately, the same problem affects also conditional calibrations statistics, such as the popular ENCE, and very likely post-hoc calibration methods based on similar statistics. As not much can be done to relieve this issue, except for a change of paradigm to intervals- or distribution-based UQ metrics, robust tailedness metrics are proposed to detect the potentially problematic datasets.
While computer modeling and simulation are crucial for understanding scientometrics, their practical use in literature remains somewhat limited. In this study, we establish a joint coauthorship and citation network using preferential attachment. As papers get published, we update the coauthorship network based on each paper's author list, representing the collaborative team behind it. This team is formed considering the number of collaborations each author has, and we introduce new authors at a fixed probability, expanding the coauthorship network. Simultaneously, as each paper cites a specific number of references, we add an equivalent number of citations to the citation network upon publication. The likelihood of a paper being cited depends on its existing citations, fitness value, and age. Then we calculate the journal impact factor and h-index, using them as examples of scientific impact indicators. After thorough validation, we conduct case studies to analyze the impact of different parameters on the journal impact factor and h-index. The findings reveal that increasing the reference number N or reducing the paper's lifetime {\theta} significantly boosts the journal impact factor and average h-index. On the other hand, enlarging the team size m without introducing new authors or decreasing the probability of newcomers p notably increases the average h-index. In conclusion, it is evident that various parameters influence scientific impact indicators, and their interpretation can be manipulated by authors. Thus, exploring the impact of these parameters and continually refining scientific impact indicators are essential. The modeling and simulation method serves as a powerful tool in this ongoing process, and the model can be easily extended to include other scientific impact indicators and scenarios.
Model predictive control (MPC) for linear systems with quadratic costs and linear constraints is shown to admit an exact representation as an implicit neural network. A method to "unravel" the implicit neural network of MPC into an explicit one is also introduced. As well as building links between model-based and data-driven control, these results emphasize the capability of implicit neural networks for representing solutions of optimisation problems, as such problems are themselves implicitly defined functions.
The remarkable practical success of deep learning has revealed some major surprises from a theoretical perspective. In particular, simple gradient methods easily find near-optimal solutions to non-convex optimization problems, and despite giving a near-perfect fit to training data without any explicit effort to control model complexity, these methods exhibit excellent predictive accuracy. We conjecture that specific principles underlie these phenomena: that overparametrization allows gradient methods to find interpolating solutions, that these methods implicitly impose regularization, and that overparametrization leads to benign overfitting. We survey recent theoretical progress that provides examples illustrating these principles in simpler settings. We first review classical uniform convergence results and why they fall short of explaining aspects of the behavior of deep learning methods. We give examples of implicit regularization in simple settings, where gradient methods lead to minimal norm functions that perfectly fit the training data. Then we review prediction methods that exhibit benign overfitting, focusing on regression problems with quadratic loss. For these methods, we can decompose the prediction rule into a simple component that is useful for prediction and a spiky component that is useful for overfitting but, in a favorable setting, does not harm prediction accuracy. We focus specifically on the linear regime for neural networks, where the network can be approximated by a linear model. In this regime, we demonstrate the success of gradient flow, and we consider benign overfitting with two-layer networks, giving an exact asymptotic analysis that precisely demonstrates the impact of overparametrization. We conclude by highlighting the key challenges that arise in extending these insights to realistic deep learning settings.
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