Canonical Monte Carlo multispin cluster method

K Makarova, A Makarov, V Strongin, I Titovets… - … of Computational and …, 2023 - Elsevier
We present a new Canonical Multispin-flip Cluster Monte Carlo algorithm for Ising model
and describe efficient implementations for hybrid supercomputer. Our method takes …

Protein Design by Integrating Machine Learning and Quantum-Encoded Optimization

V Panizza, P Hauke, C Micheletti, P Faccioli - PRX Life, 2024 - APS
The protein design problem involves finding polypeptide sequences folding into a given
three-dimensional structure. Its rigorous algorithmic solution is computationally demanding …

Protein Design by Integrating Machine Learning with Quantum Annealing and Quantum-inspired Optimization

V Panizza, P Hauke, C Micheletti, P Faccioli - arxiv preprint arxiv …, 2024 - arxiv.org
The protein design problem involves finding polypeptide sequences folding into a given
threedimensional structure. Its rigorous algorithmic solution is computationally demanding …

Key interaction patterns in proteins revealed by cluster expansion of the partition function

M Tajana, A Trovato, G Tiana - The European Physical Journal E, 2022 - Springer
The native conformation of structured proteins is stabilized by a complex network of
interactions. We analyzed the elementary patterns that constitute such network and ranked …

[PDF][PDF] Is Evolution an Algorithm? Effects of local entropy in unsupervised learning and protein evolution

M Negri - 2022 - tesidottorato.depositolegale.it
In the present thesis we study artificial neural networks with the lens of statistical mechanics,
field that has proven very useful in understanding the structure of the solution space of …