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We propose the chemlambda artificial chemistry, whose behavior strongly suggests that real molecules which embed Interaction Nets patterns and real chemical reactions which resemble Interaction Nets graph rewrites could be a realistic path…
For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…
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 term visual programming has started to be used in Informatics so far, however, there are different views on its meaning. The separation of visual programming from development tools of interfaces provides not only the certainty for this…
The advent of simulation engines has revolutionized learning and operational efficiency for robots, offering cost-effective and swift pipelines. However, the lack of a universal simulation platform tailored for chemical scenarios impedes…
Machine learning (ML) methods are being used in almost every conceivable area of electronic structure theory and molecular simulation. In particular, ML has become firmly established in the construction of high-dimensional interatomic…
Making quantum mechanical equations and concepts come to life through interactive simulation and visualization are commonplace for augmenting learning and teaching. However, graphical visualizations nearly always exhibit a set of hard-coded…
Plasma physics simulations create complex datasets for which researchers need state-of-the-art visualization tools to gain insights. These datasets are 3D in nature but are commonly depicted and analyzed using 2D idioms displayed on 2D…
In recent years, conventional chemistry techniques have faced significant challenges due to their inherent limitations, struggling to cope with the increasing complexity and volume of data generated in contemporary research endeavors.…
The development of Information and Communication Technologies suggests some spectacular changes in the methods used for teaching scientific subjects. Nowadays, the development of software and hardware makes it possible to simulate processes…
Natural language processing models have emerged that can generate usable software and automate a number of programming tasks with high fidelity. These tools have yet to have an impact on the chemistry community. Yet, our initial testing…
Mathematical understanding is built in many ways. Among these, illustration has been a companion and tool for research for as long as research has taken place. We use the term illustration to encompass any way one might bring a mathematical…
In this short essay, we show how computer experiments, and especially visualization, allowed for the investigation and discovery of phenomena which would have passed unnoticed. We shall also highlight the importance of interactivity between…
Deep learning, a subfield of machine learning, has gained importance in various application areas in recent years. Its growing popularity has led it to enter the natural sciences as well. This has created the need for molecular…
Computer graphics, often associated with films, games, and visual effects, has long been a powerful tool for addressing scientific challenges--from its origins in 3D visualization for medical imaging to its role in modern computational…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
Effective data visualization is a key part of the discovery process in the era of big data. It is the bridge between the quantitative content of the data and human intuition, and thus an essential component of the scientific path from data…
Reliable predictions of the behaviour of chemical systems are essential across many industries, from nanoscale engineering over validation of advanced materials to nanotoxicity assessment in health and medicine. For the future we therefore…
We, as a society, need artists to help us interpret and explain science, but what does an artist's studio look like when today's science is built upon the language of large, increasingly complex data? This paper presents a data…
Modern particle physics experiments usually rely on highly complex and large-scale spectrometer devices. In high energy physics experiments, visualization helps detector design, data quality monitoring, offline data processing, and has…