About Speakers Schedule Transportation INS
The Workshop on Intelligent Computational Methods in Molecular Dynamics 分子动力学研究中的智能计算方法研讨会

Student's Report: Molecular Dynamics with Energy-Based Diffusion Models

Speaker

Michael Plainer , 柏林自由大学 Freie Universität Berlin

Time

23 Nov, 16:10 - 16:20

Abstract

In recent years, diffusion models trained on equilibrium molecular distributions have proven effective for sampling biomolecules. Beyond direct sampling, the score of such a model can also be used to derive the forces that act on molecular systems. However, while classical diffusion sampling usually recovers the training distribution, forces extracted from the score reveal inconsistencies and lead to incorrect dynamics, even for low-dimensional toy systems. In this talk, we will discuss why these inconsistencies happen, how the Fokker-Planck equation can be used to facilitate this problem and demonstrate diffusion models capable of both: sampling and simulation for biomolecules such as alanine dipeptide or BBA.