Computational Sciences at UniTN

Computational Sciences at the University of Trento constitute a major, highly interdisciplinary pillar of the University’s research ecosystem, integrating world-class expertise in high-performance computing, artificial intelligence, computational biology, and materials simulation. These activities are developed through the coordinated efforts of various Departments and Centers within the University. To address the complexities of modern science, computational research at UniTrento is strategically structured around four main directions:

• HPC Architectures and Parallel Computing: developing cutting-edge software and algorithms for technology transfer;

• Machine Learning and Artificial Intelligence: driving innovations in data analysis and predictive modeling;

• Bioinformatics and Systems Biology: applying computational power to decode complex biological phenomena;

• Quantum-Computing Technologies: exploring next-generation paradigms for scientific computation.

This robust framework operates in close synergy with experimental sciences, establishing a continuous feedback loop between in-silico modeling and laboratory validation. In specific regard to CECAM activities, atomistic and molecular simulation represents an exceptionally strong area of excellence at the University of Trento. Researchers develop and apply advanced computational methods to investigate the thermodynamics, kinetics, and dynamical behavior of complex molecular systems. Applications range from drug discovery and precision medicine to biomolecular processes and advanced materials design. These activities seamlessly combine molecular dynamics, multiscale modeling, and AI-enhanced simulations, leveraging deep synergies with national supercomputing initiatives. Through this deeply integrated ecosystem, where computational methods are applied transversally across biology, medicine, physics, and engineering, the University of Trento stands as one of the leading Italian and European reference centers for computational and molecular simulation sciences.