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Modelling carbon monoxide (CO) line radiation is computationally expensive for traditional numerical solvers, especially when applied to complex, three-dimensional stellar atmospheres. We present COEmuNet, a 3D convolutional neural network…
We study the $z\approx3.5$ intergalactic medium (IGM) by comparing new, high-quality absorption spectra of eight QSOs with $\langle z_{\rm QSO} \rangle=3.75$, to virtual observations of the EAGLE cosmological hydrodynamical simulations. We…
The outer Galaxy is characterized by a lower metallicity than regions near the Sun, suggesting differences in the formation and survival of molecules in star-forming regions. To understand chemical evolution across the Milky Way, deriving…
Discovery of atomistic systems with desirable properties is a major challenge in chemistry and material science. Here we introduce a novel, autoregressive, convolutional deep neural network architecture that generates molecular equilibrium…
The combination of ordinary differential equations and neural networks, i.e., neural ordinary differential equations (Neural ODE), has been widely studied from various angles. However, deciphering the numerical integration in Neural ODE is…
High-fidelity quantum dynamics emulators can be used to predict the time evolution of complex physical systems. Here, we introduce an efficient training framework for constructing machine learning-based emulators. Our approach is based on…
A combustion chemistry acceleration scheme is developed based on deep operator networks (DeepONets). The scheme is based on the identification of combustion reaction dynamics through a modified DeepOnet architecture such that the solutions…
Interstellar complex organic molecules (iCOMs) can be loosely defined as chemical compounds with at least six atoms in which at least one is carbon. The observations of iCOMs in star-forming regions have shown that they contain an important…
In this work, we propose a general inversion framework to non-uniquely invert a very large class of ordinary differential equations (ODEs) into chemical reaction networks. A thorough treatment of the relevant chemical reaction network…
Plasma etching, a critical process in semiconductor fabrication, utilizes hydrofluorocarbons both as etchants and as precursors for carbon film formation, where precise control over film growth is essential for achieving high…
In numerical simulations of core-collapse supernova and binary neutron stars mergers, information about the energetics and composition of matter is implemented via external tables covering the huge ranges of thermodynamic conditions…
Like many scientific fields, new chemistry literature has grown at a staggering pace, with thousands of papers released every month. A large portion of chemistry literature focuses on new molecules and reactions between molecules. Most…
The halo occupation distribution (HOD) approach has proven to be an effective method for modeling galaxy clustering and bias. In this approach, galaxies of a given type are probabilistically assigned to individual halos in N-body…
Diffusion models (DMs) create samples from a data distribution by starting from random noise and iteratively solving a reverse-time ordinary differential equation (ODE). Because each step in the iterative solution requires an expensive…
Our ability to trace the star-forming molecular gas is important to our understanding of the Universe. We can trace this gas using CO emission, converting the observed CO intensity into the H$_2$ gas mass of the region using the CO-to-H$_2$…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
Motivated by the observed connection between molecular hydrogen (H2) and star formation, we present a method for tracking the non-equilibrium abundance and cooling processes of H2 and H2-based star formation in Smoothed Particle…
While many astrophysical plasmas can be modelled successfully assuming ionisation and thermal equilibrium, in some cases this is not appropriate and a non-equilibrium approach is required. In nebulae around evolved stars the local elemental…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
The chemical evolution in high-mass star-forming regions is still poorly constrained. Studying the evolution of deuterated molecules allows to differentiate between subsequent stages of high-mass star formation regions due to the strong…