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Graph neural networks for molecular property prediction are frequently underspecified by data and fail to generalise to new scaffolds at test time. A potential solution is Bayesian learning, which can capture our uncertainty in the model…

Biomolecules · Quantitative Biology 2020-12-04 George Lamb , Brooks Paige

Over the past 30 years, numerous large-scale photometric astronomical surveys have been conducted, including SDSS, Pan-STARRS, Gaia,2MASS, WISE, and others. These surveys provide extensive photometric measurements that can be used to infer…

Instrumentation and Methods for Astrophysics · Physics 2025-11-03 Mateusz Kapusta

Upcoming large astronomical surveys are expected to capture an unprecedented number of strong gravitational lensing systems. Deep learning is emerging as a promising practical tool for the detection and quantification of these galaxy-scale…

Machine learning is a huge field of study in computer science and statistics dedicated to the execution of computational tasks through algorithms that do not require explicit instructions but instead rely on learning patterns from data…

Neural and Evolutionary Computing · Computer Science 2020-02-13 Jonas da Silveira Bohrer , Bruno Iochins Grisci , Marcio Dorn

Gaussian state space models have been used for decades as generative models of sequential data. They admit an intuitive probabilistic interpretation, have a simple functional form, and enjoy widespread adoption. We introduce a unified…

Machine Learning · Statistics 2016-12-06 Rahul G. Krishnan , Uri Shalit , David Sontag

We investigate the kinematics of the molecular gas in a sample of seven edge-on (i>60{\deg}) galaxies identified as hosting large-scale outflows of ionised gas, using ALMA CO(1-0) observations at ~ 1kpc resolution. We build on Hogarth et…

Astrophysics of Galaxies · Physics 2022-11-09 Lucy M. Hogarth , Amelie Saintonge , Tim A. Davis

Bayesian Neural Networks (BNNs) offer a principled and natural framework for proper uncertainty quantification in the context of deep learning. They address the typical challenges associated with conventional deep learning methods, such as…

Computation · Statistics 2024-11-13 Zahra Moslemi , Yang Meng , Shiwei Lan , Babak Shahbaba

Attempt to use convolutional neural network to achieve kinematic analysis of plane bar structure. Through 3dsMax animation software and OpenCV module, self-build image dataset of geometrically stable system and geometrically unstable…

Machine Learning · Computer Science 2024-05-07 Leye Zhang , Xiangxiang Tian , Hongjun Zhang

Incorporating computational fluid dynamics in the design process of jets, spacecraft, or gas turbine engines is often challenged by the required computational resources and simulation time, which depend on the chosen physics-based…

Computational Physics · Physics 2019-12-09 Cristina White , Daniela Ushizima , Charbel Farhat

We present Starduster, a supervised deep learning model that predicts the multi-wavelength SED from galaxy geometry parameters and star formation history by emulating dust radiative transfer simulations. The model is comprised of three…

Astrophysics of Galaxies · Physics 2022-05-18 Yisheng Qiu , Xi Kang

Bayesian graphical models are an efficient tool for modelling complex data and derive self-consistent expressions of the posterior distribution of model parameters. We apply Bayesian graphs to perform statistical analyses of Type Ia…

Cosmology and Nongalactic Astrophysics · Physics 2016-11-15 Cong Ma , Pier-Stefano Corasaniti , Bruce A. Bassett

Graphs serve as generic tools to encode the underlying relational structure of data. Often this graph is not given, and so the task of inferring it from nodal observations becomes important. Traditional approaches formulate a convex inverse…

Machine Learning · Computer Science 2024-06-24 Max Wasserman , Gonzalo Mateos

This chapter introduces the Bayesian reflex -- an analogy with the autonomic nervous system -- as a unifying framework for online learning in AI. Bayesian online algorithms automatically maintain equilibrium in dynamic environments via…

Methodology · Statistics 2026-05-05 Durba Bhattacharya , Sucharita Roy , Sourabh Bhattacharya

Making mock simulated catalogs is an important component of astrophysical data analysis. Selection criteria for observed astronomical objects are often too complicated to be derived from first principles. However the existence of an…

Cosmology and Nongalactic Astrophysics · Physics 2015-06-22 Amir Hajian , Marcelo Alvarez , J. Richard Bond

Muscle forces and joint kinematics estimated with musculoskeletal (MSK) modeling techniques offer useful metrics describing movement quality. Model-based computational MSK models can interpret the dynamic interaction between the neural…

Machine Learning · Computer Science 2023-09-13 Yue Shi , Shuhao Ma , Yihui Zhao

Significant success has been reported recently using deep neural networks for classification. Such large networks can be computationally intensive, even after training is over. Implementing these trained networks in hardware chips with a…

Machine Learning · Statistics 2013-10-25 Daniel Soudry , Ron Meir

Mesh-based simulations are central to modeling complex physical systems in many disciplines across science and engineering. Mesh representations support powerful numerical integration methods and their resolution can be adapted to strike…

Machine Learning · Computer Science 2021-06-21 Tobias Pfaff , Meire Fortunato , Alvaro Sanchez-Gonzalez , Peter W. Battaglia

Self-supervised learning methods can be used to learn meaningful representations from unlabeled data that can be transferred to supervised downstream tasks to reduce the need for labeled data. In this paper, we propose a 3D self-supervised…

Machine Learning · Computer Science 2021-10-04 Yamen Ali , Aiham Taleb , Marina M. -C. Höhne , Christoph Lippert

We report a novel approach for the efficient computation of solutions of a broad class of large-scale systems of non-linear ordinary differential equations, describing aggregation kinetics. The method is based on a new take on the…

Numerical Analysis · Mathematics 2023-12-14 Dmitrii Lukashevich , Ivan Tyukin , Nikolay Brilliantov

Machine-learning is playing an increasing role in helping the astronomical community to face data analysis challenges, in particular in the field of Galactic Archaeology and large scale spectroscopic surveys. We present recent developments…

Astrophysics of Galaxies · Physics 2025-03-12 G. Guiglion