【学术讲座】Deep learning for multi-scale molecular modeling

报告日期:2019-06-28 10:00     浏览次数:229次    发布者:王志晖    



报告题目:Deep learning for multi-scale molecular modeling

报告人:张林峰博士, 北京大学毕业、普林斯顿博士生

时间:6月28日(周五)10:00

地点:曾呈奎楼3楼B311

报告摘要:

We introduce a series of deep learning based methods and applications in the context of multi-scale molecular modeling [1-6]. Examples include 1) potential energy surface and molecular dynamics [1-3]; 2) free energy surface and enhanced sampling [4-5]; and - if time permits - 3) many-electron wavefunction and variational Monte Carlo [6]. From these examples, we summarize two general principles: 1) model construction and data exploration interplay in an iterative way; 2) the key component at different scales is how deep learning based models respect physical constraints.

[1] Linfeng Zhang, Jiequn Han, Han Wang, Roberto Car, and Weinan E, Physical Review Letters 120 (2018): 143001.

[2] Linfeng Zhang, Jiequn Han, Han Wang, Wissam Saidi, Roberto Car, and Weinan E, Advances in Neural Information Processing Systems (2018): 4441-4451.

[3] Linfeng Zhang, De-Ye Lin, Han Wang, Roberto Car, and Weinan E, Phys. Rev. Materials 3 (2019): 023804.

[4] Linfeng Zhang, Han Wang, and Weinan E, J. Chem. Phys.148 (2018):124113.

[5] Linfeng Zhang, Jiequn Han, Han Wang, Roberto Car, and Weinan E, J. Chem. Phys.149 (2018):034101.

[6] Jiequn Han, Linfeng Zhang, Weinan E, arxiv: 1807.07014.

报告人简介:

Linfeng Zhang graduated from Peking University in 2016. He is now a graduate student in the Program in Applied and Computational Mathematics (PACM), Princeton University, working with Profs. Roberto Car and Weinan E. Linfeng is interested in various mathematical and physical problems originated from different disciplines of sciences. Most recently he has been focusing on developing deep learning based models for quantum chemistry, molecular dynamics, as well as enhanced sampling. Linfeng is one of the main developers of DeePMD-kit, a very popular deep learning based open-source software for molecular dynamics.