Consistent Projection of Langevin Dynamics: Preserving Thermodynamics and Kinetics in Coarse-Grained Models
arXiv:2512.03706v3 Announce Type: replace-cross Abstract: Coarse graining (CG) is an important task for efficient modeling and simulation of complex multi-scale systems, such as the conformational dynamics of biomolecules. This work presents a projection-based coarse-graining formalism for general underdamped Langevin dynamics. Following the Zwanzig projection approach, we derive a closed-form expression for the coarse grained dynamics. In addition, we show how the generator Extended Dynamic Mode Decomposition (gEDMD) method, which was developed in the context of Koopman operator methods, can
The continuous advancements in AI and computational methods are pushing the boundaries of scientific simulation, making more accurate and efficient coarse-graining techniques critical.
This development allows for more accurate and efficient modeling of complex multi-scale systems, which is foundational for progress in fields like material science, drug discovery, and biological research.
The ability to preserve thermodynamic and kinetic properties in coarse-grained models will lead to more reliable and predictive simulations, reducing experimental costs and accelerating discovery.
- · Computational biologists
- · Material scientists
- · Pharmaceutical companies
- · High-performance computing providers
Improved computational efficiency and accuracy in simulating complex molecular dynamics.
Faster development cycles for new materials and pharmaceutical compounds due to more reliable in-silico testing.
Potential for new materials and biological insights that were previously computationally intractable, impacting a wide range of industries.
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Read at arXiv cs.LG