The Physics & Astronomy Colloquium Series presents Roy Beck-Barkai of Tel Aviv University, Israel, on “From kB to K_B – Entropy Evaluation Made Easy” on Friday, Jan. 29, at 4:10 p.m. at an Online Departmental Colloquium.
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Abstract: Entropy and free-energy estimation are key in thermodynamics characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific, requiring abundant computation resources and simulation at conditions far from the studied realization.
In this talk, I will present two efficient and universal schemes to calculate entropy [1,2]. In the first method, using a conventional lossless compression algorithm and proper scaling, we evaluate a physical system’s entropy for its simulation data. Following, I will introduce a machine-learning iterative calculation based on computing the mutual information between subsystems within the studied system. Our results show accurate entropy values compared to benchmark calculations while being computationally effective. In molecular-dynamics simulations of protein folding, we exhibit unmatched detection capability of the folded states by measuring previously undetectable entropy fluctuations along the simulation timeline. Such entropy evaluation opens a new window onto the dynamics of complex systems and allows efficient free-energy calculations.
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