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This study explores the emergence of life through a simulation model approach. The model "Multi-set chemical lattice model" is a model that allows virtual molecules of multiple types to be placed in each lattice cell on a two-dimensional…
A recently introduced general-purpose heuristic for finding high-quality solutions for many hard optimization problems is reviewed. The method is inspired by recent progress in understanding far-from-equilibrium phenomena in terms of {\em…
Standard chemical evolution models based on long-term infall are affected by a number of problems, evidenced by the analysis of the most recent data. Among these: (1) models rely on the local metallicity distribution, assuming its shape is…
Algorithmic strategies for the spatio-temporal simulation of multi-cellular systems are crucial to generate synthetic datasets for bioinformatics tools benchmarking, as well as to investigate experimental hypotheses on real-world systems in…
The idea that there are any large-scale trends in the evolution of biological organisms is highly controversial. It is commonly believed, for example, that there is a large-scale trend in evolution towards increasing complexity, but…
Molecular discovery within the vast chemical space remains a significant challenge due to the immense number of possible molecules and limited scalability of conventional screening methods. To approach chemical space exploration more…
Variational methods offer a highly promising route to exploiting quantum computers for chemistry tasks. Here we employ methods described in a sister paper to the present report, entitled ab initio machine synthesis of quantum circuits, in…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Astrochemical simulations are a powerful tool for revealing chemical evolution in the interstellar medium. Astrochemical calculations require efficient processing of large matrices for the chemical networks. The large chemical reaction…
We report first results of an implementation of a chemical model in a cosmological code, based on the Smoothed Particle Hydrodynamics (SPH) technique. We show that chemical SPH simulations are a promising tool to provide clues for the…
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…
Optimization of chemical systems and processes have been enhanced and enabled by the guidance of algorithms and analytical approaches. While many methods will systematically investigate how underlying variables govern a given outcome, there…
To understand the chirality selection in the biological organic system, a simple lattice model of chemical reaction with molecular diffusion is proposed and studied by Monte Carlo simulations. In addition to a simple stochastic process of…
Many areas of chemistry are devoted to the challenge of understanding, predicting, and controlling the behavior of strongly localized electrons. Examples include molecular magnetism and luminescence, color centers in crystals,…
Empirical evidence suggests that hashing is an effective strategy for dimensionality reduction and practical nonparametric estimation. In this paper we provide exponential tail bounds for feature hashing and show that the interaction…
The determination of chemical abundances in star-forming galaxies and the study of their evolution on cosmological timescales are powerful tools for understanding galaxy formation and evolution. This contribution presents the latest results…
We present first results of an implementation of chemical evolution in a cosmological hydrodynamical code, focusing the analysis on the effects of cooling baryons according to their metallicity. We found that simulations with primordial…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
Datasets in the fields of climate and environment are often very large and irregularly spaced. To model such datasets, the widely used Gaussian process models in spatial statis- tics face tremendous challenges due to the prohibitive…
We have developed an algorithm coupling mesoscopic simulations on different levels in a hierarchy of Cartesian meshes. Based on the multiscale nature of the chemical reactions, some molecules in the system will live on a fine-grained mesh,…