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physics.chem-ph2023★ 132 cited
DPA-2: a large atomic model as a multi-task learner
Duo Zhang, Xinzijian Liu, Xiangyu Zhang +40
The rapid advancements in artificial intelligence (AI) are catalyzing transformative changes in atomic modeling, simulation, and design. AI-driven potential energy models have demo…
physics.chem-ph2022★ 27 cited
DPA-1: Pretraining of Attention-based Deep Potential Model for Molecular Simulation
Duo Zhang, Hangrui Bi, Fu-Zhi Dai +3
Machine learning assisted modeling of the inter-atomic potential energy surface (PES) is revolutionizing the field of molecular simulation. With the accumulation of high-quality el…