no code implementations • 26 Jan 2024 • Shengchao Liu, Weitao Du, Yanjing Li, Zhuoxinran Li, Vignesh Bhethanabotla, Nakul Rampal, Omar Yaghi, Christian Borgs, Anima Anandkumar, Hongyu Guo, Jennifer Chayes
We show the efficiency and effectiveness of NeuralMD, with a 2000$\times$ speedup over standard numerical MD simulation and outperforming all other ML approaches by up to 80% under the stability metric.