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Dense cold molecular cores/filaments are surrounded by an envelope of translucent gas. Some of the low-J emission lines of CO and HCO$^+$ isotopologues are more sensitive to the conditions either in the translucent environment or in the dense cold one. We propose a cloud model composed of three homogeneous slabs of gas along each line of sight (LoS), representing an envelope and a shielded inner layer. IRAM-30m data from the ORION-B large program toward the Horsehead nebula are used to demonstrate the method's capability. We use the non-LTE radiative transfer code RADEX to model the line profiles from the kinetic temperature $T_{kin}$, the volume density $n_{H_2}$, kinematics and chemical properties of the different layers. We then use a maximum likelihood estimator to simultaneously fit the lines of the CO and HCO$^+$ isotopologues. We constrain column density ratios to limit the variance on the estimates. This simple heterogeneous model provides good fits of the fitted lines over a large part of the cloud. The decomposition of the intensity into three layers allows to discuss the distribution of the estimated physical/chemical properties along the LoS. About 80$\%$ the CO integrated intensity comes from the envelope, while $\sim55\%$ of that of the (1-0) and (2-1) lines of C$^{18}$O comes from the inner layer. The $N(^{13}CO)/N(C^{18}O)$ in the envelope increases with decreasing $A_v$, and reaches $25$ in the pillar outskirts. The envelope $T_{kin}$ varies from 25 to 40 K, that of the inner layer drops to $\sim 15$ K in the western dense core. The inner layer $n_{H_2}$ is $\sim 3\times10^4\,\text{cm}^{-3}$ toward the filament and it increases by a factor $10$ toward dense cores. The proposed method correctly retrieves the physical/chemical properties of the Horsehead nebula and offers promising prospects for less supervised model fits of wider-field datasets.

Observations of ionic, atomic, or molecular lines are performed to improve our understanding of the interstellar medium (ISM). However, the potential of a line to constrain the physical conditions of the ISM is difficult to assess quantitatively, because of the complexity of the ISM physics. The situation is even more complex when trying to assess which combinations of lines are the most useful. Therefore, observation campaigns usually try to observe as many lines as possible for as much time as possible. We search for a quantitative statistical criterion to evaluate the constraining power of a (or combination of) tracer(s) with respect to physical conditions in order to improve our understanding of the statistical relationships between ISM tracers and physical conditions and helps observers to motivate their observation proposals. The best tracers are obtained by comparing the mutual information between a physical parameter and different sets of lines. We apply this method to simulations of radio molecular lines emitted by a photodissociation region similar to the Horsehead Nebula that would be observed at the IRAM 30m telescope. We search for the best lines to constrain the visual extinction $A_v^{tot}$ or the far UV illumination $G_0$. The most informative lines change with the physical regime (e.g., cloud extinction). Short integration time of the CO isotopologue $J=1-0$ lines already yields much information on the total column density most regimes. The best set of lines to constrain the visual extinction does not necessarily combine the most informative individual lines. Precise constraints on $G_0$ are more difficult to achieve with molecular lines. They require spectral lines emitted at the cloud surface (e.g., [CII] and [CI] lines). This approach allows one to better explore the knowledge provided by ISM codes, and to guide future observation campaigns.

The optimization of yields in multi-reactor systems, which are advanced tools in heterogeneous catalysis research, presents a significant challenge due to hierarchical technical constraints. To this respect, this work introduces a novel approach called process-constrained batch Bayesian optimization via Thompson sampling (pc-BO-TS) and its generalized hierarchical extension (hpc-BO-TS). This method, tailored for the efficiency demands in multi-reactor systems, integrates experimental constraints and balances between exploration and exploitation in a sequential batch optimization strategy. It offers an improvement over other Bayesian optimization methods. The performance of pc-BO-TS and hpc-BO-TS is validated in synthetic cases as well as in a realistic scenario based on data obtained from high-throughput experiments done on a multi-reactor system available in the REALCAT platform. The proposed methods often outperform other sequential Bayesian optimizations and existing process-constrained batch Bayesian optimization methods. This work proposes a novel approach to optimize the yield of a reaction in a multi-reactor system, marking a significant step forward in digital catalysis and generally in optimization methods for chemical engineering.

Robust radiative transfer techniques are requisite for efficiently extracting the physical and chemical information from molecular rotational lines.We study several hypotheses that enable robust estimations of the column densities and physical conditions when fitting one or two transitions per molecular species. We study the extent to which simplifying assumptions aimed at reducing the complexity of the problem introduce estimation biases and how to detect them.We focus on the CO and HCO+ isotopologues and analyze maps of a 50 square arcminutes field. We used the RADEX escape probability model to solve the statistical equilibrium equations and compute the emerging line profiles, assuming that all species coexist. Depending on the considered set of species, we also fixed the abundance ratio between some species and explored different values. We proposed a maximum likelihood estimator to infer the physical conditions and considered the effect of both the thermal noise and calibration uncertainty. We analyzed any potential biases induced by model misspecifications by comparing the results on the actual data for several sets of species and confirmed with Monte Carlo simulations. The variance of the estimations and the efficiency of the estimator were studied based on the Cram{\'e}r-Rao lower bound.Column densities can be estimated with 30% accuracy, while the best estimations of the volume density are found to be within a factor of two. Under the chosen model framework, the peak 12CO(1--0) is useful for constraining the kinetic temperature. The thermal pressure is better and more robustly estimated than the volume density and kinetic temperature separately. Analyzing CO and HCO+ isotopologues and fitting the full line profile are recommended practices with respect to detecting possible biases.Combining a non-local thermodynamic equilibrium model with a rigorous analysis of the accuracy allows us to obtain an efficient estimator and identify where the model is misspecified. We note that other combinations of molecular lines could be studied in the future., Comment: Astronomy and Astrophysics - A\&A, In press

Signal processing in the time-frequency plane has a long history and remains a field of methodological innovation. For instance, detection and denoising based on the zeros of the spectrogram have been proposed since 2015, contrasting with a long history of focusing on larger values of the spectrogram. Yet, unlike neighboring fields like optimization and machine learning, time-frequency signal processing lacks widely-adopted benchmarking tools. In this work, we contribute an open-source, Python-based toolbox termed MCSM-Benchs for benchmarking multi-component signal analysis methods, and we demonstrate our toolbox on three time-frequency benchmarks. First, we compare different methods for signal detection based on the zeros of the spectrogram, including unexplored variations of previously proposed detection tests. Second, we compare zero-based denoising methods to both classical and novel methods based on large values and ridges of the spectrogram. Finally, we compare the denoising performance of these methods against typical spectrogram thresholding strategies, in terms of post-processing artifacts commonly referred to as musical noise. At a low level, the obtained results provide new insight on the assessed approaches, and in particular research directions to further develop zero-based methods. At a higher level, our benchmarks exemplify the benefits of using a public, collaborative, common framework for benchmarking.

We study the approximation of a square-integrable function from a finite number of evaluations on a random set of nodes according to a well-chosen distribution. This is particularly relevant when the function is assumed to belong to a reproducing kernel Hilbert space (RKHS). This work proposes to combine several natural finite-dimensional approximations based two possible probability distributions of nodes. These distributions are related to determinantal point processes, and use the kernel of the RKHS to favor RKHS-adapted regularity in the random design. While previous work on determinantal sampling relied on the RKHS norm, we prove mean-square guarantees in $L^2$ norm. We show that determinantal point processes and mixtures thereof can yield fast convergence rates. Our results also shed light on how the rate changes as more smoothness is assumed, a phenomenon known as superconvergence. Besides, determinantal sampling generalizes i.i.d. sampling from the Christoffel function which is standard in the literature. More importantly, determinantal sampling guarantees the so-called instance optimality property for a smaller number of function evaluations than i.i.d. sampling.

The interpretation of observations of atomic and molecular tracers in the galactic and extragalactic interstellar medium (ISM) requires comparisons with state-of-the-art astrophysical models to infer some physical conditions. Usually, ISM models are too time-consuming for such inference procedures, as they call for numerous model evaluations. As a result, they are often replaced by an interpolation of a grid of precomputed models. We propose a new general method to derive faster, lighter, and more accurate approximations of the model from a grid of precomputed models. These emulators are defined with artificial neural networks (ANNs) designed and trained to address the specificities inherent in ISM models. Indeed, such models often predict many observables (e.g., line intensities) from just a few input physical parameters and can yield outliers due to numerical instabilities or physical bistabilities. We propose applying five strategies to address these characteristics: 1) an outlier removal procedure; 2) a clustering method that yields homogeneous subsets of lines that are simpler to predict with different ANNs; 3) a dimension reduction technique that enables to adequately size the network architecture; 4) the physical inputs are augmented with a polynomial transform to ease the learning of nonlinearities; and 5) a dense architecture to ease the learning of simple relations. We compare the proposed ANNs with standard classes of interpolation methods to emulate the Meudon PDR code, a representative ISM numerical model. Combinations of the proposed strategies outperform all interpolation methods by a factor of 2 on the average error, reaching 4.5% on the Meudon PDR code. These networks are also 1000 times faster than accurate interpolation methods and require ten to forty times less memory. This work will enable efficient inferences on wide-field multiline observations of the ISM.

Context. The availability of large bandwidth receivers for millimeter radio telescopes allows the acquisition of position-position-frequency data cubes over a wide field of view and a broad frequency coverage. These cubes contain much information on the physical, chemical, and kinematical properties of the emitting gas. However, their large size coupled with inhomogenous signal-to-noise ratio (SNR) are major challenges for consistent analysis and interpretation.Aims. We search for a denoising method of the low SNR regions of the studied data cubes that would allow to recover the low SNR emission without distorting the signals with high SNR.Methods. We perform an in-depth data analysis of the 13 CO and C 17 O (1 -- 0) data cubes obtained as part of the ORION-B large program performed at the IRAM 30m telescope. We analyse the statistical properties of the noise and the evolution of the correlation of the signal in a given frequency channel with that of the adjacent channels. This allows us to propose significant improvements of typical autoassociative neural networks, often used to denoise hyperspectral Earth remote sensing data. Applying this method to the 13 CO (1 -- 0) cube, we compare the denoised data with those derived with the multiple Gaussian fitting algorithm ROHSA, considered as the state of the art procedure for data line cubes.Results. The nature of astronomical spectral data cubes is distinct from that of the hyperspectral data usually studied in the Earth remote sensing literature because the observed intensities become statistically independent beyond a short channel separation. This lack of redundancy in data has led us to adapt the method, notably by taking into account the sparsity of the signal along the spectral axis. The application of the proposed algorithm leads to an increase of the SNR in voxels with weak signal, while preserving the spectral shape of the data in high SNR voxels.Conclusions. The proposed algorithm that combines a detailed analysis of the noise statistics with an innovative autoencoder architecture is a promising path to denoise radio-astronomy line data cubes. In the future, exploring whether a better use of the spatial correlations of the noise may further improve the denoising performances seems a promising avenue. In addition

Normalizing flows (NF) use a continuous generator to map a simple latent (e.g. Gaussian) distribution, towards an empirical target distribution associated with a training data set. Once trained by minimizing a variational objective, the learnt map provides an approximate generative model of the target distribution. Since standard NF implement differentiable maps, they may suffer from pathological behaviors when targeting complex distributions. For instance, such problems may appear for distributions on multi-component topologies or characterized by multiple modes with high probability regions separated by very unlikely areas. A typical symptom is the explosion of the Jacobian norm of the transformation in very low probability areas. This paper proposes to overcome this issue thanks to a new Markov chain Monte Carlo algorithm to sample from the target distribution in the latent domain before transporting it back to the target domain. The approach relies on a Metropolis adjusted Langevin algorithm (MALA) whose dynamics explicitly exploits the Jacobian of the transformation. Contrary to alternative approaches, the proposed strategy preserves the tractability of the likelihood and it does not require a specific training. Notably, it can be straightforwardly used with any pre-trained NF network, regardless of the architecture. Experiments conducted on synthetic and high-dimensional real data sets illustrate the efficiency of the method.

This paper introduces a stochastic plug-and-play (PnP) sampling algorithm that leverages variable splitting to efficiently sample from a posterior distribution. The algorithm based on split Gibbs sampling (SGS) draws inspiration from the alternating direction method of multipliers (ADMM). It divides the challenging task of posterior sampling into two simpler sampling problems. The first problem depends on the likelihood function, while the second is interpreted as a Bayesian denoising problem that can be readily carried out by a deep generative model. Specifically, for an illustrative purpose, the proposed method is implemented in this paper using state-of-the-art diffusion-based generative models. Akin to its deterministic PnP-based counterparts, the proposed method exhibits the great advantage of not requiring an explicit choice of the prior distribution, which is rather encoded into a pre-trained generative model. However, unlike optimization methods (e.g., PnP-ADMM) which generally provide only point estimates, the proposed approach allows conventional Bayesian estimators to be accompanied by confidence intervals at a reasonable additional computational cost. Experiments on commonly studied image processing problems illustrate the efficiency of the proposed sampling strategy. Its performance is compared to recent state-of-the-art optimization and sampling methods.

Understanding the initial properties of star-forming material and how they affect the star formation process is key. From an observational point of view, the feedback from young high-mass stars on future star formation properties is still poorly constrained. In the framework of the IRAM 30m ORION-B large program, we obtained observations of the translucent and moderately dense gas, which we used to analyze the kinematics over a field of 5 deg^2 around the filamentary structures. We used the ROHSA algorithm to decompose and de-noise the C18O(1-0) and 13CO(1-0) signals by taking the spatial coherence of the emission into account. We produced gas column density and mean velocity maps to estimate the relative orientation of their spatial gradients. We identified three cloud velocity layers at different systemic velocities and extracted the filaments in each velocity layer. The filaments are preferentially located in regions of low centroid velocity gradients. By comparing the relative orientation between the column density and velocity gradients of each layer from the ORION-B observations and synthetic observations from 3D kinematic toy models, we distinguish two types of behavior in the dynamics around filaments: (i) radial flows perpendicular to the filament axis that can be either inflows (increasing the filament mass) or outflows and (ii) longitudinal flows along the filament axis. The former case is seen in the Orion B data, while the latter is not identified. We have also identified asymmetrical flow patterns, usually associated with filaments located at the edge of an HII region. This is the first observational study to highlight feedback from HII regions on filament formation and, thus, on star formation in the Orion B cloud. This simple statistical method can be used for any molecular cloud to obtain coherent information on the kinematics., Comment: 45 pages. Abridged abstract. Accepted by Astronomy and Astrophysics

This paper focuses on a challenging class of inverse problems that is often encountered in applications. The forward model is a complex non-linear black-box, potentially non-injective, whose outputs cover multiple decades in amplitude. Observations are supposed to be simultaneously damaged by additive and multiplicative noises and censorship. As needed in many applications, the aim of this work is to provide uncertainty quantification on top of parameter estimates. The resulting log-likelihood is intractable and potentially non-log-concave. An adapted Bayesian approach is proposed to provide credibility intervals along with point estimates. An MCMC algorithm is proposed to deal with the multimodal posterior distribution, even in a situation where there is no global Lipschitz constant (or it is very large). It combines two kernels, namely an improved version of (Preconditioned Metropolis Adjusted Langevin) PMALA and a Multiple Try Metropolis (MTM) kernel. Whenever smooth, its gradient admits a Lipschitz constant too large to be exploited in the inference process. This sampler addresses all the challenges induced by the complex form of the likelihood. The proposed method is illustrated on classical test multimodal distributions as well as on a challenging and realistic inverse problem in astronomy.

Sampling-based algorithms are classical approaches to perform Bayesian inference in inverse problems. They provide estimators with the associated credibility intervals to quantify the uncertainty on the estimators. Although these methods hardly scale to high dimensional problems, they have recently been paired with optimization techniques, such as proximal and splitting approaches, to address this issue. Such approaches pave the way to distributed samplers, splitting computations to make inference more scalable and faster. We introduce a distributed Split Gibbs sampler (SGS) to efficiently solve such problems involving distributions with multiple smooth and non-smooth functions composed with linear operators. The proposed approach leverages a recent approximate augmentation technique reminiscent of primal-dual optimization methods. It is further combined with a block-coordinate approach to split the primal and dual variables into blocks, leading to a distributed block-coordinate SGS. The resulting algorithm exploits the hypergraph structure of the involved linear operators to efficiently distribute the variables over multiple workers under controlled communication costs. It accommodates several distributed architectures, such as the Single Program Multiple Data and client-server architectures. Experiments on a large image deblurring problem show the performance of the proposed approach to produce high quality estimates with credibility intervals in a small amount of time. Supplementary material to reproduce the experiments is available online.

Despite their advantages, normalizing flows generally suffer from several shortcomings including their tendency to generate unrealistic data (e.g., images) and their failing to detect out-of-distribution data. One reason for these deficiencies lies in the training strategy which traditionally exploits a maximum likelihood principle only. This paper proposes a new training paradigm based on a hybrid objective function combining the maximum likelihood principle (MLE) and a sliced-Wasserstein distance. Results obtained on synthetic toy examples and real image data sets show better generative abilities in terms of both likelihood and visual aspects of the generated samples. Reciprocally, the proposed approach leads to a lower likelihood of out-of-distribution data, demonstrating a greater data fidelity of the resulting flows.

Optimal transport (OT) provides effective tools for comparing and mapping probability measures. We propose to leverage the flexibility of neural networks to learn an approximate optimal transport map. More precisely, we present a new and original method to address the problem of transporting a finite set of samples associated with a first underlying unknown distribution towards another finite set of samples drawn from another unknown distribution. We show that a particular instance of invertible neural networks, namely the normalizing flows, can be used to approximate the solution of this OT problem between a pair of empirical distributions. To this aim, we propose to relax the Monge formulation of OT by replacing the equality constraint on the push-forward measure by the minimization of the corresponding Wasserstein distance. The push-forward operator to be retrieved is then restricted to be a normalizing flow which is trained by optimizing the resulting cost function. This approach allows the transport map to be discretized as a composition of functions. Each of these functions is associated to one sub-flow of the network, whose output provides intermediate steps of the transport between the original and target measures. This discretization yields also a set of intermediate barycenters between the two measures of interest. Experiments conducted on toy examples as well as a challenging task of unsupervised translation demonstrate the interest of the proposed method. Finally, some experiments show that the proposed approach leads to a good approximation of the true OT.