Computational Science Algorithms and Machine Learning in Molecular Dynamics - Award Lecture

Explore groundbreaking computational science methodologies in this award lecture delivered by Professor Michele Parrinello, recipient of the 2025 Erwin Schrödinger Institute Medal. Discover the revolutionary algorithms that have transformed soft matter, biological, and condensed matter physics research, with particular focus on metadynamics sampling techniques that have revolutionized the study of complex free-energy landscapes and protein conformational changes. Learn about the pioneering integration of machine learning with molecular dynamics simulations, representing a transformative advancement that is redefining the frontiers of numerical simulations. Gain insights into Professor Parrinello's efforts in promoting transparency and reproducibility in computational science, drawing from his distinguished career as Professor Emeritus at ETH Zürich and Senior Researcher at the Italian Institute of Technology in Genova. Understand how these computational innovations have opened new research frontiers and enabled solutions to important open problems across multiple physics disciplines.