China's new-generation large atomic model tops performance in materials discovery

BEIJING, June 4 (Xinhua) -- A joint research team from Chinese institutions has upgraded a new-generation large atomic model DPA4, which ranked first in comprehensive performance metrics on an international authoritative leaderboard in materials discovery, according to Beijing Daily on Thursday.

The large atomic model DPA, powered by artificial intelligence (AI), simulates the physical properties and interaction behaviors of atoms. The model has achieved four generations of upgrades in four years.

The leaderboard on which DPA4 has claimed the top spot, Matbench Discovery, is an influential dynamic benchmark in the field of AI-driven inorganic materials discovery. It is widely recognized as the international standard for measuring the performance of intelligent models in materials science.

The core breakthrough of DPA4 is the ability to achieve high accuracy at a very low computational cost, said Li Tiancheng, a doctoral student at Peking University and a core member of the joint research team.

At the same level of accuracy, DPA4 achieves a training efficiency roughly 10 times higher than that of its predecessor DPA3.

At present, DPA4 is capable of simulating energy variations and force interactions between atoms in the fields such as inorganic crystals and small organic molecules. Its application covers a wide range of research areas, including catalysts, battery materials, semiconductors, and drug molecules, according to the report.

This latest large atomic model, developed by the researchers from AI for Science Institute (AISI) in Beijing, DP Technology, Peking University and Institute of Applied Physics and Computational Mathematics, has been made available as an early-access version in open-source communities for researchers to test and experience. The team has said that an official open-source version will be released at a later date.

As one of the foundational infrastructures in the field of scientific intelligence, the DPA model is undergoing continuous iteration, transforming large-scale and high-throughput atomic simulations from a "luxury" into a "daily necessity," said the newspaper.