Duo Zhang

Nov 6, 2024 | nature.com | Bo Chen |Duo Zhang |Fei Liu |Mohan Chen |Jun Cheng |Jiayu Dai | +2 more

AbstractMolecular dynamics (MD) is an indispensable atomistic-scale computational tool widely-used in various disciplines. In the past decades, nearly all ab initio MD and machine-learning MD have been based on the general-purpose central/graphics processing units (CPU/GPU), which are well-known to suffer from their intrinsic “memory wall” and “power wall” bottlenecks.

May 6, 2024 | nature.com | Duo Zhang

AbstractMachine learning-assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality electronic structure data, a model that can be pretrained on all available data and finetuned on downstream tasks with a small additional effort would bring the field to a new stage.

Apr 22, 2024 | pubs.acs.org | Duo Zhang |Lei Wang |Guodong Zhang

Apr 22, 2024 | dx.doi.org | Duo Zhang |Lei Wang |Guodong Zhang