no code implementations • 26 Oct 2023 • Yixiao Chen, Hao Xie, Han Wang
We propose a new algorithm for efficiently solving the damped Fisher matrix in large-scale scenarios where the number of parameters significantly exceeds the number of available samples.
1 code implementation • 21 Jun 2022 • Wenfei Li, Qi Ou, Yixiao Chen, Yu Cao, Renxi Liu, Chunyi Zhang, Daye Zheng, Chun Cai, Xifan Wu, Han Wang, Mohan Chen, Linfeng Zhang
However, for high-level QM methods, such as density functional theory (DFT) at the meta-GGA level and/or with exact exchange, quantum Monte Carlo, etc., generating a sufficient amount of data for training a ML potential has remained computationally challenging due to their high cost.
no code implementations • 1 Aug 2020 • Yixiao Chen, Linfeng Zhang, Han Wang, E Weinan
We propose a general machine learning-based framework for building an accurate and widely-applicable energy functional within the framework of generalized Kohn-Sham density functional theory.
no code implementations • 27 Nov 2019 • Leonardo Zepeda-Núñez, Yixiao Chen, Jiefu Zhang, Weile Jia, Linfeng Zhang, Lin Lin
By directly targeting at the self-consistent electron density, we demonstrate that the adapted network architecture, called the Deep Density, can effectively represent the electron density as the linear combination of contributions from many local clusters.