Equivariant Vector Field Network for Many-body System Modeling

weitao Du, He Zhang, Yuanqi Du, Qi Meng, Wei Chen, Bin Shao, Tie-Yan Liu

Keywords: equivariant neural network, gradient fields, many-body system, molecular conformation generation

Abstract: Modeling many-body systems has been a long-standing challenge in science, from classical and quantum physics to computational biology. Equivariance is a critical physical symmetry for many-body dynamic systems, which enables robust and accurate prediction under arbitrary reference transformations. In light of this, great efforts have been put on encoding this symmetry into deep neural networks, which significantly boosts the prediction performance of down-streaming tasks. Some general equivariant models which are computationally efficient have been proposed, however, these models have no guarantee on the approximation power and may have information loss. In this paper, we leverage insights from the scalarization technique in differential geometry to model many-body systems by learning the gradient vector fields, which are SE(3) and permutation equivariant. Specifically, we propose the Equivariant Vector Field Network (EVFN), which is built on a novel tuple of equivariant basis and the associated scalarization and vectorization layers. Since our tuple equivariant basis forms a complete basis, learning the dynamics with our EVFN has no information loss. We evaluate our method on predicting trajectories of simulated Newton mechanics systems with both full and partially observed data, as well as the equilibrium state of small molecules (molecular conformation) evolving as a statistical mechanics system. Experimental results across multiple tasks demonstrate that our model achieves best or competitive performance on baseline models in various types of datasets.

Community Implementations: [ 2 code implementations](https://www.catalyzex.com/paper/arxiv:2110.14811/code)