Non Equilibrium Structure

Non-equilibrium structures, systems not at a minimum energy state, are increasingly important in scientific modeling, particularly for simulating dynamic processes like molecular interactions. Current research focuses on developing methods, such as denoising techniques, to improve the accuracy and efficiency of predicting these structures, often employing equivariant neural networks to handle the inherent complexities of force fields and atomic positions. These advancements are crucial for accelerating simulations in fields like materials science and drug discovery, enabling more accurate predictions of material properties and molecular behavior.