Simulate Time-integrated Coarse-grained Molecular Dynamics with Geometric Machine Learning
报告人
Xiang Fu（Massachusetts Institute of Technology）
报告时间
2022年7月7日（周四） 10:00
主办方
蔻享学术
直播二维码
报告人介绍
Xiang Fu is a third-year PhD student in computer science at MIT, working with Tommi Jaakkola and Pulkit Agrawal. His is interested in learning dynamical models and generative models. His past projects include learning to simulate coarse-grained molecular dynamics, crystal generative models, molecule design, and reinforcement learning. His research aims to develop principled methodology for ML simulator / generative models, with application in inverse design of materials, drugs, and proteins.
报告摘要
Molecular dynamics (MD) simulation is the workhorse of various scientific domains but is limited by high computational cost. Learning-based force fields have made major progress in accelerating ab-initio MD simulation but are still not fast enough for many real-world applications that require long-time MD simulation. In this paper, we adopt a different machine learning approach where we coarse-grain a physical system using graph clustering and model the system evolution with a very large time-integration step using graph neural networks. A novel score-based GNN refinement module resolves the long-standing challenge of long-time simulation instability. Despite only being trained with short MD trajectory data, our learned simulator can generalize to unseen novel systems, and simulate for much longer than the training trajectories. Properties requiring 10-100 ns level long-time dynamics can be accurately recovered at several orders of magnitude higher speed than classical force fields. We demonstrate the effectiveness of our method on two realistic complex systems: (1) single-chain coarse-grained polymers in implicit solvent; (2) multi-component Li-ion polymer electrolyte systems. Project page: https://xiangfu.co/mlcgmd