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Placing signal templates (grid points) as efficiently as possible to cover a multi-dimensional parameter space is crucial in computing-intensive matched-filtering searches for gravitational waves, but also in similar searches in other…
We present a neural-network emulator for the thermal and chemical evolution in Population III star formation. The emulator accurately reproduces the thermochemical evolution over a wide density range spanning 21 orders of magnitude…
This work concerns the evolutionary approaches to distributed stochastic black-box optimization, in which each worker can individually solve an approximation of the problem with nature-inspired algorithms. We propose a distributed evolution…
Gaining insights from realistic dynamical models of biochemical systems can be challenging given their large number of state variables. Model reduction techniques can mitigate this by decreasing complexity by mapping the model onto a…
Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…
To predict the complex chemical evolution in multicomponent alloys, it is highly desirable to have accurate atomistic simulation methods capable of reaching sufficiently large spatial and temporal scales. In this work, we advance the…
[Abridged] Motivated by upcoming data from astrometric and spectroscopic surveys of the Galaxy, we explore the chemical abundance properties and phase-space distributions in hierarchically-formed stellar halo simulations set in a LambdaCDM…
Species interactions through cross-feeding via leakage and uptake of chemicals are important in microbial communities, and play an essential role in the coexistence of diverse species. Here, we study a simple dynamical model of a microbial…
Anticipating the low energy arrangements of atoms in space is an indispensable scientific task. Modern stochastic approaches to searching for these configurations depend on the optimisation of structures to nearby local minima in the energy…
We have extended our chemical and cosmological galaxy evolution model to calculate the abundance evolution for altogether 16 different elements in spiral galaxies in a chemically consistent way which is a considerable step towards a more…
Chemical space is so large that brute force searches for new interesting molecules are infeasible. High-throughput virtual screening via computer cluster simulations can speed up the discovery process by collecting very large amounts of…
Complex models used to describe biological processes in epidemiology and ecology often have computationally intractable or expensive likelihoods. This poses significant challenges in terms of Bayesian inference but more significantly in the…
Ecological systems comprise an astonishing diversity of species that cooperate or compete with each other forming complex mutual dependencies. The minimum requirements to maintain a large species diversity on long time scales are in general…
We propose a generic model of eco-systems, with a {\it hierarchical} food web structure. In our computer simulations we let the eco-system evolve continuously for so long that that we can monitor extinctions as well as speciations over…
Aims. With the large amount of molecular emission data from (sub)millimeter observatories and incoming James Webb Space Telescope infrared spectroscopy, access to fast forward models of the chemical composition of protoplanetary disks is of…
Likelihood-free inference for simulator-based statistical models has developed rapidly from its infancy to a useful tool for practitioners. However, models with more than a handful of parameters still generally remain a challenge for the…
This paper shows how to evolve numerically the maximum entropy probability distributions for a given set of constraints, which is a variational calculus problem. An evolutionary algorithm can obtain approximations to some well-known…
The computational expense of solving non-equilibrium chemistry equations in astrophysical simulations poses a significant challenge, particularly in high-resolution, large-scale cosmological models. In this work, we explore the potential of…
We propose an approach of open-ended evolution via the simulation of swarm dynamics. In nature, swarms possess remarkable properties, which allow many organisms, from swarming bacteria to ants and flocking birds, to form higher-order…
Retrosynthesis analysis is pivotal yet challenging in drug discovery and organic chemistry. Despite the proliferation of computational tools over the past decade, AI-based systems often fall short in generalizing across diverse reaction…