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Using the data set of The Three Hundred project, i.e. 324 hydrodynamical resimulations of cluster-sized haloes and the regions of radius 15 $h^{-1}$Mpc around them, we study galaxy pairs in high-density environments. By projecting the…
Chemical multisensor devices need calibration algorithms to estimate gas concentrations. Their possible adoption as indicative air quality measurements devices poses new challenges due to the need to operate in continuous monitoring modes…
The diversity of patterns that emerge from complex systems motivates their use for scientific or artistic purposes. When exploring these systems, the challenges faced are the size of the parameter space and the strongly non-linear mapping…
While generative models have recently become ubiquitous in many scientific areas, less attention has been paid to their evaluation. For molecular generative models, the state-of-the-art examines their output in isolation or in relation to…
In applications such as molecule design or drug discovery, it is desirable to have an algorithm which recommends new candidate molecules based on the results of past tests. These molecules first need to be synthesized and then tested for…
Designing safe and sustainable chemicals is critical to combat chemical pollution in our environment. Machine learning (ML) methods have been developed to aid with de novo molecule design. However, data on the environmental impacts of…
Quantum chemical studies of reactivity involve calculations on a large number of molecular structures and comparison of their energies. Already the set-up of these calculations limits the scope of the results that one will obtain, because…
Despite its crucial role in galaxy evolution, the complex circumgalactic medium (CGM) remains underexplored. Although it is known to be multi-phase, the importance of the molecular gas phase to the total CGM mass budget is, to date,…
Accurate sensing of chemical concentrations is essential for numerous biological processes. The accuracy of this sensing, for small numbers of molecules, is limited by shot noise. Corresponding theoretical limits on sensing precision, as a…
Because experiment/model comparisons in magnetic confinement fusion have not yet satisfied the requirements for validation as understood broadly, a set of approaches to validating mathematical models and numerical algorithms are recommended…
Deep learning has proven to yield fast and accurate predictions of quantum-chemical properties to accelerate the discovery of novel molecules and materials. As an exhaustive exploration of the vast chemical space is still infeasible, we…
To ensure the fairness and trustworthiness of machine learning (ML) systems, recent legislative initiatives and relevant research in the ML community have pointed out the need to document the data used to train ML models. Besides,…
Although generative models hold promise for discovering molecules with optimized desired properties, they often fail to suggest synthesizable molecules that improve upon the known molecules seen in training. We find that a key limitation is…
Molecular dynamics simulations are an important tool for describing the evolution of a chemical system with time. However, these simulations are inherently held back either by the prohibitive cost of accurate electronic structure theory…
Synthetic data has emerged as a powerful resource in life sciences, offering solutions for data scarcity, privacy protection and accessibility constraints. By creating artificial datasets that mirror the characteristics of real data, allows…
In drug discovery, in vitro and in vivo experiments reveal biochemical activities related to the efficacy and toxicity of compounds. The experimental data accumulate into massive, ever-evolving, and sparse datasets. Quantitative…
Genomics methods have uncovered patterns in a range of biological systems, but obscure important aspects of cell behavior: the shape, relative locations of, movement of, and interactions between cells in space. Spatial technologies that…
Due to rapid advancements in deep learning techniques, the demand for large-volume high-quality databases grows significantly in chemical research. We developed a quantum-chemistry database that includes 443,106 small organic molecules with…
The increasing recognition of the association between adverse human health conditions and many environmental substances as well as processes has led to the need to monitor them. An important problem that arises in environmental statistics…
Computer experiments have become ubiquitous in science and engineering. Commonly, runs of these simulations demand considerable time and computing, making experimental design extremely important in gaining high quality information with…