Related papers: Carbox: an end-to-end differentiable astrochemical…
Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x…
The mildly non-linear regime of cosmic structure formation holds much of the information that upcoming large-scale structure surveys aim to exploit, making fast and accurate predictions on these scales essential. We present the $N$-body…
The study of the chemical composition of the interstellar medium (ISM) requires a strong synergy between laboratory astrophysics, modeling, and observations. In particular, astrochemical models have been developed for decades now and…
The Molecules with ALMA at Planet-forming Scales large program (MAPS LP) surveyed the chemical structures of five protoplanetary disks across more than 40 different spectral lines at high angular resolution (0.15" and 0.30" beams for Bands…
Complex black-box predictive models may have high accuracy, but opacity causes problems like lack of trust, lack of stability, sensitivity to concept drift. On the other hand, interpretable models require more work related to feature…
Abridged: We detail and benchmark two sophisticated chemical models developed by the Heidelberg and Bordeaux astrochemistry groups. The main goal of this study is to elaborate on a few well-described tests for state-of-the-art astrochemical…
With the advent of large spectroscopic surveys the amount of high quality chemo-dynamical data in the Milky Way (MW) increased tremendously. Accurately and correctly capturing and explaining the detailed features in the high-quality…
Advanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves…
Practical challenges in simulating quantum systems on classical computers have been widely recognized in the quantum physics and quantum chemistry communities over the past century. Although many approximation methods have been introduced,…
Traditionally, a simulation of a dense stellar system required choosing an initial model, running an integrator, and analyzing the output. Almost all of the effort went into writing a clever integrator that could handle binaries, triples…
There are many astrophysical and laboratory scenarios where kinetic effects play an important role. These range from astrophysical shocks and plasma shell collisions, to high intensity laser-plasma interactions, with applications to fast…
The identification of the interfacial molecules in fluid-fluid equilibrium is a long-standing problem in the area of simulation. We here propose a new point of view, making use of concepts taken from the field of computational geometry,…
We describe the AMReX suite of astrophysics codes and their application to modeling problems in stellar astrophysics. Maestro is tuned to efficiently model subsonic convective flows while Castro models the highly compressible flows…
This is our current research perspective on models providing insight into statistical mechanics. It is necessarily personal, emphasizing our own interest in simulation as it developed from the National Laboratories' work to the worldwide…
We are encouraged by the improving abundance measurements for quasar damped absorption line systems to start a new study of galaxy chemical evolution from high to low redshifts. Our goal is a simple, robust model based on a synthesis of our…
Time evolution of quantum systems is of interest in physics, in chemistry, and, more recently, in computer science. Quantum computers are suggested as one route to propagating quantum systems far more efficiently than ordinary numerical…
Understanding the mechanisms of interactions within cells, tissues, and organisms is crucial to driving developments across biology and medicine. Mathematical modeling is an essential tool for simulating biological systems and revealing…
Data-driven dynamic models of cell biology can be used to predict cell response to unseen perturbations. Recent work (CellBox) had demonstrated the derivation of interpretable models with explicit interaction terms, in which the parameters…
Stars are fossils that retain the history of their host galaxies. Elements heavier than helium are created inside stars and are ejected when they die. From the spatial distribution of elements in galaxies, it is therefore possible to…
Stellar streams are potentially a very sensitive observational probe of galactic astrophysics, as well as the dark matter population in the Milky Way. On the other hand, performing a detailed, high-fidelity statistical analysis of these…