To understand high precision observations of exoplanets and brown dwarfs, we need detailed and complex general circulation models (GCMs) that incorporate hydrodynamics, chemistry, and radiation. In this study, we specifically examine the coupling between chemistry and radiation in GCMs and compare different methods for mixing opacities of different chemical species in the correlated-k assumption, when equilibrium chemistry cannot be assumed. We propose a fast machine learning method based on DeepSets (DS), which effectively combines individual correlated-k opacities (k-tables). We evaluate the DS method alongside other published methods like adaptive equivalent extinction (AEE) and random overlap with rebinning and resorting (RORR). We integrate these mixing methods into our GCM (expeRT/MITgcm) and assess their accuracy and performance for the example of the hot Jupiter HD~209458 b. Our findings indicate that the DS method is both accurate and efficient for GCM usage, whereas RORR is too slow. Additionally, we observe that the accuracy of AEE depends on its specific implementation and may introduce numerical issues in achieving radiative transfer solution convergence. We then apply the DS mixing method in a simplified chemical disequilibrium situation, where we model the rainout of TiO and VO, and confirm that the rainout of TiO and VO would hinder the formation of a stratosphere. To further expedite the development of consistent disequilibrium chemistry calculations in GCMs, we provide documentation and code for coupling the DS mixing method with correlated-k radiative transfer solvers. The DS method has been extensively tested to be accurate enough for GCMs, however, other methods might be needed for accelerating atmospheric retrievals.
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Most existing neural network-based approaches for solving stochastic optimal control problems using the associated backward dynamic programming principle rely on the ability to simulate the underlying state variables. However, in some problems, this simulation is infeasible, leading to the discretization of state variable space and the need to train one neural network for each data point. This approach becomes computationally inefficient when dealing with large state variable spaces. In this paper, we consider a class of this type of stochastic optimal control problems and introduce an effective solution employing multitask neural networks. To train our multitask neural network, we introduce a novel scheme that dynamically balances the learning across tasks. Through numerical experiments on real-world derivatives pricing problems, we prove that our method outperforms state-of-the-art approaches.
Sparse linear regression methods for high-dimensional data commonly assume that residuals have constant variance, which can be violated in practice. For example, Aphasia Quotient (AQ) is a critical measure of language impairment and informs treatment decisions, but it is challenging to measure in stroke patients. It is of interest to use high-resolution T2 neuroimages of brain damage to predict AQ. However, sparse regression models show marked evidence of heteroscedastic error even after transformations are applied. This violation of the homoscedasticity assumption can lead to bias in estimated coefficients, prediction intervals (PI) with improper length, and increased type I errors. Bayesian heteroscedastic linear regression models relax the homoscedastic error assumption but can enforce restrictive prior assumptions on parameters, and many are computationally infeasible in the high-dimensional setting. This paper proposes estimating high-dimensional heteroscedastic linear regression models using a heteroscedastic partitioned empirical Bayes Expectation Conditional Maximization (H-PROBE) algorithm. H-PROBE is a computationally efficient maximum a posteriori estimation approach that requires minimal prior assumptions and can incorporate covariates hypothesized to impact heterogeneity. We apply this method by using high-dimensional neuroimages to predict and provide PIs for AQ that accurately quantify predictive uncertainty. Our analysis demonstrates that H-PROBE can provide narrower PI widths than standard methods without sacrificing coverage. Narrower PIs are clinically important for determining the risk of moderate to severe aphasia. Additionally, through extensive simulation studies, we exhibit that H-PROBE results in superior prediction, variable selection, and predictive inference compared to alternative methods.
Graph Neural Networks (GNNs) have emerged in recent years as a powerful tool to learn tasks across a wide range of graph domains in a data-driven fashion; based on a message passing mechanism, GNNs have gained increasing popularity due to their intuitive formulation, closely linked with the Weisfeiler-Lehman (WL) test for graph isomorphism, to which they have proven equivalent. From a theoretical point of view, GNNs have been shown to be universal approximators, and their generalization capability (namely, bounds on the Vapnik Chervonekis (VC) dimension) has recently been investigated for GNNs with piecewise polynomial activation functions. The aim of our work is to extend this analysis on the VC dimension of GNNs to other commonly used activation functions, such as sigmoid and hyperbolic tangent, using the framework of Pfaffian function theory. Bounds are provided with respect to architecture parameters (depth, number of neurons, input size) as well as with respect to the number of colors resulting from the 1-WL test applied on the graph domain. The theoretical analysis is supported by a preliminary experimental study.
Background: Pain assessment in individuals with neurological conditions, especially those with limited self-report ability and altered facial expressions, presents challenges. Existing measures, relying on direct observation by caregivers, lack sensitivity and specificity. In cerebral palsy, pain is a common comorbidity and a reliable evaluation protocol is crucial. Thus, having an automatic system that recognizes facial expressions could be of enormous help when diagnosing pain in this type of patient. Objectives: 1) to build a dataset of facial pain expressions in individuals with cerebral palsy, and 2) to develop an automated facial recognition system based on deep learning for pain assessment addressed to this population. Methods: Ten neural networks were trained on three pain image databases, including the UNBC-McMaster Shoulder Pain Expression Archive Database, the Multimodal Intensity Pain Dataset, and the Delaware Pain Database. Additionally, a curated dataset (CPPAIN) was created, consisting of 109 preprocessed facial pain expression images from individuals with cerebral palsy, categorized by two physiotherapists using the Facial Action Coding System observational scale. Results: InceptionV3 exhibited promising performance on the CP-PAIN dataset, achieving an accuracy of 62.67% and an F1 score of 61.12%. Explainable artificial intelligence techniques revealed consistent essential features for pain identification across models. Conclusion: This study demonstrates the potential of deep learning models for robust pain detection in populations with neurological conditions and communication disabilities. The creation of a larger dataset specific to cerebral palsy would further enhance model accuracy, offering a valuable tool for discerning subtle and idiosyncratic pain expressions. The insights gained could extend to other complex neurological conditions.
We address modelling and computational issues for multiple treatment effect inference under many potential confounders. A primary issue relates to preventing harmful effects from omitting relevant covariates (under-selection), while not running into over-selection issues that introduce substantial variance and a bias related to the non-random over-inclusion of covariates. We propose a novel empirical Bayes framework for Bayesian model averaging that learns from data the extent to which the inclusion of key covariates should be encouraged, specifically those highly associated to the treatments. A key challenge is computational. We develop fast algorithms, including an Expectation-Propagation variational approximation and simple stochastic gradient optimization algorithms, to learn the hyper-parameters from data. Our framework uses widely-used ingredients and largely existing software, and it is implemented within the R package mombf featured on CRAN. This work is motivated by and is illustrated in two applications. The first is the association between salary variation and discriminatory factors. The second, that has been debated in previous works, is the association between abortion policies and crime. Our approach provides insights that differ from previous analyses especially in situations with weaker treatment effects.
Recently, a family of unconventional integrators for ODEs with polynomial vector fields was proposed, based on the polarization of vector fields. The simplest instance is the by now famous Kahan discretization for quadratic vector fields. All these integrators seem to possess remarkable conservation properties. In particular, it has been proved that, when the underlying ODE is Hamiltonian, its polarization discretization possesses an integral of motion and an invariant volume form. In this note, we propose a new algebraic approach to derivation of the integrals of motion for polarization discretizations.
When different researchers study the same research question using the same dataset they may obtain different and potentially even conflicting results. This is because there is often substantial flexibility in researchers' analytical choices, an issue also referred to as ''researcher degrees of freedom''. Combined with selective reporting of the smallest p-value or largest effect, researcher degrees of freedom may lead to an increased rate of false positive and overoptimistic results. In this paper, we address this issue by formalizing the multiplicity of analysis strategies as a multiple testing problem. As the test statistics of different analysis strategies are usually highly dependent, a naive approach such as the Bonferroni correction is inappropriate because it leads to an unacceptable loss of power. Instead, we propose using the ''minP'' adjustment method, which takes potential test dependencies into account and approximates the underlying null distribution of the minimal p-value through a permutation-based procedure. This procedure is known to achieve more power than simpler approaches while ensuring a weak control of the family-wise error rate. We illustrate our approach for addressing researcher degrees of freedom by applying it to a study on the impact of perioperative paO2 on post-operative complications after neurosurgery. A total of 48 analysis strategies are considered and adjusted using the minP procedure. This approach allows to selectively report the result of the analysis strategy yielding the most convincing evidence, while controlling the type 1 error -- and thus the risk of publishing false positive results that may not be replicable.
Dynamical systems across the sciences, from electrical circuits to ecological networks, undergo qualitative and often catastrophic changes in behavior, called bifurcations, when their underlying parameters cross a threshold. Existing methods predict oncoming catastrophes in individual systems but are primarily time-series-based and struggle both to categorize qualitative dynamical regimes across diverse systems and to generalize to real data. To address this challenge, we propose a data-driven, physically-informed deep-learning framework for classifying dynamical regimes and characterizing bifurcation boundaries based on the extraction of topologically invariant features. We focus on the paradigmatic case of the supercritical Hopf bifurcation, which is used to model periodic dynamics across a wide range of applications. Our convolutional attention method is trained with data augmentations that encourage the learning of topological invariants which can be used to detect bifurcation boundaries in unseen systems and to design models of biological systems like oscillatory gene regulatory networks. We further demonstrate our method's use in analyzing real data by recovering distinct proliferation and differentiation dynamics along pancreatic endocrinogenesis trajectory in gene expression space based on single-cell data. Our method provides valuable insights into the qualitative, long-term behavior of a wide range of dynamical systems, and can detect bifurcations or catastrophic transitions in large-scale physical and biological systems.
Deep neural network based recommendation systems have achieved great success as information filtering techniques in recent years. However, since model training from scratch requires sufficient data, deep learning-based recommendation methods still face the bottlenecks of insufficient data and computational inefficiency. Meta-learning, as an emerging paradigm that learns to improve the learning efficiency and generalization ability of algorithms, has shown its strength in tackling the data sparsity issue. Recently, a growing number of studies on deep meta-learning based recommenddation systems have emerged for improving the performance under recommendation scenarios where available data is limited, e.g. user cold-start and item cold-start. Therefore, this survey provides a timely and comprehensive overview of current deep meta-learning based recommendation methods. Specifically, we propose a taxonomy to discuss existing methods according to recommendation scenarios, meta-learning techniques, and meta-knowledge representations, which could provide the design space for meta-learning based recommendation methods. For each recommendation scenario, we further discuss technical details about how existing methods apply meta-learning to improve the generalization ability of recommendation models. Finally, we also point out several limitations in current research and highlight some promising directions for future research in this area.
Recent advances in 3D fully convolutional networks (FCN) have made it feasible to produce dense voxel-wise predictions of volumetric images. In this work, we show that a multi-class 3D FCN trained on manually labeled CT scans of several anatomical structures (ranging from the large organs to thin vessels) can achieve competitive segmentation results, while avoiding the need for handcrafting features or training class-specific models. To this end, we propose a two-stage, coarse-to-fine approach that will first use a 3D FCN to roughly define a candidate region, which will then be used as input to a second 3D FCN. This reduces the number of voxels the second FCN has to classify to ~10% and allows it to focus on more detailed segmentation of the organs and vessels. We utilize training and validation sets consisting of 331 clinical CT images and test our models on a completely unseen data collection acquired at a different hospital that includes 150 CT scans, targeting three anatomical organs (liver, spleen, and pancreas). In challenging organs such as the pancreas, our cascaded approach improves the mean Dice score from 68.5 to 82.2%, achieving the highest reported average score on this dataset. We compare with a 2D FCN method on a separate dataset of 240 CT scans with 18 classes and achieve a significantly higher performance in small organs and vessels. Furthermore, we explore fine-tuning our models to different datasets. Our experiments illustrate the promise and robustness of current 3D FCN based semantic segmentation of medical images, achieving state-of-the-art results. Our code and trained models are available for download: //github.com/holgerroth/3Dunet_abdomen_cascade.
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