Refining potential energy surface through dynamical properties via differentiable molecular simulation

B Han, K Yu - Nature Communications, 2025 - nature.com
Recently, machine learning potential (MLP) largely enhances the reliability of molecular
dynamics, but its accuracy is limited by the underlying ab initio methods. A viable approach …

DiffGLE: Differentiable Coarse-Grained Dynamics using Generalized Langevin Equation

J Jeong, I Nadkarni, N Aluru - arxiv preprint arxiv:2410.08424, 2024 - arxiv.org
Capturing the correct dynamics at the Coarse-Grained (CG) scale remains a central
challenge in the advancement of systematic CG models for soft matter simulations. The …

Fully Differentiable Boundary Element Solver for Hydrodynamic Sensitivity Analysis of Wave-Structure Interactions

K Khanal, CAM Ströfer, M Ancellin, M Haji - arxiv preprint arxiv …, 2025 - arxiv.org
Accurately predicting wave-structure interactions is critical for the effective design and
analysis of marine structures. This is typically achieved using solvers that employ the …

Shem: A Hardware-Aware Optimization Framework for Analog Computing Systems

YN Wang, S Achour - arxiv preprint arxiv:2411.03557, 2024 - arxiv.org
As the demand for efficient data processing escalates, reconfigurable analog hardware
which implements novel analog compute paradigms, is promising for energy-efficient …

Neural ordinary differential equations e le loro applicazioni

M Pasqualotto - amslaurea.unibo.it
L'elaborato propone una breve introduzione alle neural ordinary differential equations. Esso
si compone di un'introduzione ai feedforward neural networks, passando per la definizione …