Computational Sciences is one of the four research domains (RDs) constituting the pillars of the Institute’s research organization, namely i) Robotics, ii) Nanomaterials, iii) Technologies for Life Science, and, indeed iv) Computational Sciences. The Computational Sciences have grown remarkably in the past few years at IIT, with around 150 scientists and PhD students, distributed in 13 research laboratories. The activities span from the Development of HPC Algorithms & Software, with a clear focus on technology transfer and applications, to curiosity-driven research, where advanced theoretical methods are applied transversally to problems generated by other RDs, including materials design, molecular dynamics, and computational chemistry. Other priorities are Machine Learning and AI, and Computer Vision, which are integrated with the activity of the Robotics, Nanomaterials, and LifeTech RDs. The transversal impact of the Computational Sciences RD on all of IIT’s scientific activities is a major asset for IIT’s research. Additional research directions are identified to guarantee that IIT catches the opportunity to play a leading role in the new “computational” development of science. They are: (i) Artificial Intelligence, (ii) Atomistic and Molecular Simulations, (iii) Non-Turing Computation, and (iv) Integrative Neuroscience.
In specific regard to CECAM activities, the atomistic and molecular simulation at IIT is also a particularly strong area often involved in CECAM initiatives, with leading scientists with an exceptional record of accomplishments. Scientists in this field aim at developing and applying new methods for calculating, with high level of accuracy, thermodynamics, and kinetics of molecular systems both in life sciences (e.g., drug discovery) and material sciences. The perfect match for these activities is our new HPC infrastructure, dubbed Franklin (256 GPU-cluster), installed in September 2020, together with a growing technological support from HPC developers/software engineers. IIT is hence a fully rounded reference center worldwide in the field of atomistic and molecular simulation, ranging from theory to the high-performance codes.