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Timothy D. Gebhard, Jonas Wildberger, Maximilian Dax, Daniel Angerhausen, Sascha P. Quanz, Bernhard Schölkopf

Atmospheric retrievals (AR) characterize exoplanets by estimating atmospheric parameters from observed light spectra, typically by framing the task as a Bayesian inference problem. However, traditional approaches such as nested sampling are computationally expensive, thus sparking an interest in solutions based on machine learning (ML). In this ongoing work, we first explore flow matching posterior estimation (FMPE) as a new ML-based method for AR and find that, in our case, it is more accurate than neural posterior estimation (NPE), but less accurate than nested sampling. We then combine both FMPE and NPE with importance sampling, in which case both methods outperform nested sampling in terms of accuracy and simulation efficiency. Going forward, our analysis suggests that simulation-based inference with likelihood-based importance sampling provides a framework for accurate and efficient AR that may become a valuable tool not only for the analysis of observational data from existing telescopes, but also for the development of new missions and instruments.

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Maximilian Dax, Jonas Wildberger, Simon Buchholz, Stephen R. Green, Jakob H. Macke, Bernhard Schölkopf

Neural posterior estimation methods based on discrete normalizing flows have become established tools for simulation-based inference (SBI), but scaling them to high-dimensional problems can be challenging. Building on recent advances in generative modeling, we here present flow matching posterior estimation (FMPE), a technique for SBI using continuous normalizing flows. Like diffusion models, and in contrast to discrete flows, flow matching allows for unconstrained architectures, providing enhanced flexibility for complex data modalities. Flow matching, therefore, enables exact density evaluation, fast training, and seamless scalability to large architectures--making it ideal for SBI. We show that FMPE achieves competitive performance on an established SBI benchmark, and then demonstrate its improved scalability on a challenging scientific problem: for gravitational-wave inference, FMPE outperforms methods based on comparable discrete flows, reducing training time by 30% with substantially improved accuracy. Our work underscores the potential of FMPE to enhance performance in challenging inference scenarios, thereby paving the way for more advanced applications to scientific problems.

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Jonas Wildberger, Maximilian Dax, Stephen R. Green, Jonathan Gair, Michael Pürrer, Jakob H. Macke, Alessandra Buonanno, Bernhard Schölkopf

Deep learning techniques for gravitational-wave parameter estimation have emerged as a fast alternative to standard samplers $\unicode{x2013}$ producing results of comparable accuracy. These approaches (e.g., DINGO) enable amortized inference by training a normalizing flow to represent the Bayesian posterior conditional on observed data. By conditioning also on the noise power spectral density (PSD) they can even account for changing detector characteristics. However, training such networks requires knowing in advance the distribution of PSDs expected to be observed, and therefore can only take place once all data to be analyzed have been gathered. Here, we develop a probabilistic model to forecast future PSDs, greatly increasing the temporal scope of DINGO networks. Using PSDs from the second LIGO-Virgo observing run (O2) $\unicode{x2013}$ plus just a single PSD from the beginning of the third (O3) $\unicode{x2013}$ we show that we can train a DINGO network to perform accurate inference throughout O3 (on 37 real events). We therefore expect this approach to be a key component to enable the use of deep learning techniques for low-latency analyses of gravitational waves.

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Maximilian Dax, Stephen R. Green, Jonathan Gair, Michael Pürrer, Jonas Wildberger, Jakob H. Macke, Alessandra Buonanno, Bernhard Schölkopf

We combine amortized neural posterior estimation with importance sampling for fast and accurate gravitational-wave inference. We first generate a rapid proposal for the Bayesian posterior using neural networks, and then attach importance weights based on the underlying likelihood and prior. This provides (1) a corrected posterior free from network inaccuracies, (2) a performance diagnostic (the sample efficiency) for assessing the proposal and identifying failure cases, and (3) an unbiased estimate of the Bayesian evidence. By establishing this independent verification and correction mechanism we address some of the most frequent criticisms against deep learning for scientific inference. We carry out a large study analyzing 42 binary black hole mergers observed by LIGO and Virgo with the SEOBNRv4PHM and IMRPhenomXPHM waveform models. This shows a median sample efficiency of $\approx 10\%$ (two orders-of-magnitude better than standard samplers) as well as a ten-fold reduction in the statistical uncertainty in the log evidence. Given these advantages, we expect a significant impact on gravitational-wave inference, and for this approach to serve as a paradigm for harnessing deep learning methods in scientific applications.

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Maximilian Dax, Stephen R. Green, Jonathan Gair, Michael Deistler, Bernhard Schölkopf, Jakob H. Macke

Simulation-based inference with conditional neural density estimators is a powerful approach to solving inverse problems in science. However, these methods typically treat the underlying forward model as a black box, with no way to exploit geometric properties such as equivariances. Equivariances are common in scientific models, however integrating them directly into expressive inference networks (such as normalizing flows) is not straightforward. We here describe an alternative method to incorporate equivariances under joint transformations of parameters and data. Our method -- called group equivariant neural posterior estimation (GNPE) -- is based on self-consistently standardizing the "pose" of the data while estimating the posterior over parameters. It is architecture-independent, and applies both to exact and approximate equivariances. As a real-world application, we use GNPE for amortized inference of astrophysical binary black hole systems from gravitational-wave observations. We show that GNPE achieves state-of-the-art accuracy while reducing inference times by three orders of magnitude.

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Maximilian Dax, Stephen R. Green, Jonathan Gair, Jakob H. Macke, Alessandra Buonanno, Bernhard Schölkopf

We demonstrate unprecedented accuracy for rapid gravitational-wave parameter estimation with deep learning. Using neural networks as surrogates for Bayesian posterior distributions, we analyze eight gravitational-wave events from the first LIGO-Virgo Gravitational-Wave Transient Catalog and find very close quantitative agreement with standard inference codes, but with inference times reduced from O(day) to a minute per event. Our networks are trained using simulated data, including an estimate of the detector-noise characteristics near the event. This encodes the signal and noise models within millions of neural-network parameters, and enables inference for any observed data consistent with the training distribution, accounting for noise nonstationarity from event to event. Our algorithm -- called "DINGO" -- sets a new standard in fast-and-accurate inference of physical parameters of detected gravitational-wave events, which should enable real-time data analysis without sacrificing accuracy.

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Self-attention networks have shown remarkable progress in computer vision tasks such as image classification. The main benefit of the self-attention mechanism is the ability to capture long-range feature interactions in attention-maps. However, the computation of attention-maps requires a learnable key, query, and positional encoding, whose usage is often not intuitive and computationally expensive. To mitigate this problem, we propose a novel self-attention module with explicitly modeled attention-maps using only a single learnable parameter for low computational overhead. The design of explicitly modeled attention-maps using geometric prior is based on the observation that the spatial context for a given pixel within an image is mostly dominated by its neighbors, while more distant pixels have a minor contribution. Concretely, the attention-maps are parametrized via simple functions (e.g., Gaussian kernel) with a learnable radius, which is modeled independently of the input content. Our evaluation shows that our method achieves an accuracy improvement of up to 2.2% over the ResNet-baselines in ImageNet ILSVRC and outperforms other self-attention methods such as AA-ResNet152 (Bello et al., 2019) in accuracy by 0.9% with 6.4% fewer parameters and 6.7% fewer GFLOPs.

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Duc Tam Nguyen, Maximilian Dax, Chaithanya Kumar Mummad, Thi Phuong Nhung Ngo, Thi Hoai Phuong Nguyen, Zhongyu Lou, Thomas Brox

Deep neural network (DNN) based salient object detection in images based on high-quality labels is expensive. Alternative unsupervised approaches rely on careful selection of multiple handcrafted saliency methods to generate noisy pseudo-ground-truth labels.In this work, we propose a two-stage mechanism for robust unsupervised object saliency prediction, where the first stage involves refinement of the noisy pseudo-labels generated from different handcrafted methods.Each handcrafted method is substituted by a deep network that learns to generate the pseudo-labels. These labels are refined incrementally in multiple iterations via our proposed self-supervision technique. In the second stage, the refined labels produced from multiple networks representing multiple saliency methods are used to train the actual saliency detection network. We show that this self-learning procedure outperforms all the existing unsupervised methods over different datasets. Results are even comparable to those of fully-supervised state-of-the-art approaches.

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