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Thermochemistry, ray-tracing radiation, and radiation-matter interactions are important processes which are computationally difficult to model in astrophysical simulations, addressed by introducing novel algorithms optimized for…
Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most applications. By removing the need to explicitly derive expressions for gradients,…
Much of our mechanistic understanding of the functions of biological macromolecules is based on static structural experiments, which can be modelled either as single structures or conformational ensembles. While these provide us with…
The latest observations of molecular gas and the atomic hydrogen content of local and high-redshift galaxies, coupled with how these correlate with star formation activity, have revolutionized our ideas about how to model star formation in…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
Star formation is a multi-scale problem, and only global simulations that account for the connection from the molecular cloud scale gas flow to the accreting protostar can reflect the observed complexity of protostellar systems.…
Modern computational chemistry has reached a stage at which massive exploration into chemical reaction space with unprecedented resolution with respect to the number of potentially relevant molecular structures has become possible. Various…
The sensitivity limits of space telescopes are imposed by uncalibrated errors in the point spread function, photon-noise, background light, and detector sensitivity. These are typically calibrated with specialized wavefront sensor hardware…
We present a new computational scheme aimed at reducing the complexity of the chemical networks in astrophysical models, one which is shown to markedly improve their computational efficiency. It contains a flux-reduction scheme that permits…
Molecular simulations have assumed a paramount role in the fields of chemistry, biology, and material sciences, being able to capture the intricate dynamic properties of systems. Within this realm, coarse-grained (CG) techniques have…
Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…
Geometric machine learning models such as graph neural networks have achieved remarkable success in recent years in chemical and materials science research for applications such as high-throughput virtual screening and atomistic…
Despite the long history of electrochemistry, there is a lack of quantitative algorithms that rigorously correlate experiment with theory. Electrochemical modeling has had advanced across empirical, analytical, numerical, and data-driven…
Turning the current experimental plasma accelerator state-of-the-art from a promising technology into mainstream scientific tools depends critically on high-performance, high-fidelity modeling of complex processes that develop over a wide…
We predict how protoplanetary disks around low-mass young stars would appear in molecular lines observed with the ALMA interferometer. Our goal is to identify those molecules and transitions that can be used to probe and distinguish between…
Ensuring trustworthiness in open-world visual recognition requires models that are interpretable, fair, and robust to distribution shifts. Yet modern vision systems are increasingly deployed as proprietary black-box APIs, exposing only…
Simulating rare events, such as the transformation of a reactant into a product in a chemical reaction typically requires enhanced sampling techniques that rely on heuristically chosen collective variables (CVs). We propose using…
The TraX Engine is an advanced data processing tool developed by ADVACAM in collaboration with the European Space Agency (ESA), specifically designed for analyzing data from Timepix detectors equipped with various sensor materials (Si,…
While the number of detected molecules, particularly complex organic molecules, in the solid-state in astrophysical environments is still rather limited, laboratory experiments and astrochemical models predict many potential candidates.…
Foraging for resources is a ubiquitous activity conducted by living organisms in a shared environment to maintain their homeostasis. Modelling multi-agent foraging in-silico allows us to study both individual and collective emergent…