20 years of computational science

Computational science [1] is nowadays considered as the 3rd pillar of the scientific method, next to theory and experimentation. Area grownup research field that interconnects multiple areas like computer science, mathematical modeling, information technologies, and others to provide new insights into a broad range of problems. The application area of computational science covers a spectrum of challenging problems in diverse areas, including natural sciences, medicine, social sciences, and humanities. Moreover, computational science often goes beyond that and leads to the development of novel industrial and engineering solutions based on the modeling results or even incorporating modeling and simulation as its part (see, e.g., the ideas expressed in Simulation-Based Engineering Science [2]).

The research field is based on the intersection of mathematical modeling algorithms (including numerical simulation) and computational-intensive solutions (including high-performance, distributed, hybrid, etc. computing). Nevertheless, as information technologies evolve, the scope of computational science adapts with it. For example, as the amount of data available for analysis by domain scientists grows, new approaches and concepts appear, such as data-intensive scientific discovery introduced as a new scientific paradigm [3]. Together with BigData concepts as a technological backbone, these approaches took their place in the computational science area [4]. Artificial intelligence and machine learning methods recently attracted significant attention within the scientific society can be considered as another example of such an extension. Within the computational science area, these methods may be used for a) management of complex models; b) substitute of computationally-intensive models; c) exploration or interpolation of model parameters and data; d) prediction of model characteristics (including performance, uncertainty, etc.). One of the powerful techniques deployed by computational science is surrogate modeling [5,6].

With the modern approaches from computational science, a researcher can discover, describe, predict, and understand the phenomena of emergent complexity in modeled systems [7,8], global systems [9], etc. As a result, besides joining and integration of methods and technologies, computational science opens new horizons, tackle challenging problems that couldn’t be accessible without its power.

The International Conference on Computational Science (ICCS)¹ brings together researchers and scientists working in fundamental computer science disciplines and in various application areas, who are pioneering computational methods in sciences such as physics, chemistry, life sciences, and engineering, as well as in arts and humanities. Since its inception in 2001, the ICCS forms a space where the problem domains, IT, and modeling join together to discuss the present and future research directions. ICCS is an A-rank² conference in the CORE classification. This year ICCS celebrates its 20th anniversary. The conference was hosted by a variety of institutions and cities in 12 countries across the globe: Australia, China, Iceland, Poland, Portugal, Russia, the Netherlands, Singapore, Spain, Switzerland, UK, USA, during these years, the conference was always focused on the recent advances in computational science. Analysis of ICCS topics evolved through its history [10] shows that the significant amount of the works presented in the conference are concentrated around key sub-areas of computational science including modeling and simulation, high-performance and distributed computing, numerical methods. Moreover, ICCS reacts to emergent technologies and approaches like the development of GPGPU or IPv6 technologies, which was followed by the growing presence of works in these respective areas.

At the same time, the conference reacted to these evolving areas. For example, recent advances in data-driven technologies were reflected in the title of ICCS 2014 (“Big Data meets Computational Science”), 2016 (“Data through the Computational Lens”), 2018 (“Science at the Intersection of Data, Modelling, and Computation”). Some the adaptability of ICCS comes from the thematic tracks and workshops varying from year to year to represent the most important directions of the area. Examples of the workshops proudly hosted by ICCS for many years include such titles as “Multiscale Modelling and Simulation”, “Data-Driven Computational Sciences”, “Agent-Based Simulations, Adaptive Algorithms and Solvers”, “Biomedical and Bioinformatics Challenges” and many others.